3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
type: datablock
datablock name: 4XB
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory

4XB
type: chem comp
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
chem comp.id: 4XB
chem comp.formula: C23 H25 N O5
chem comp.formula weight: 395.448
chem comp.name: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates details: Corina
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2012-07-09
chem comp.pdbx model coordinates db code: 4B14
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2014-09-05
chem comp.pdbx processing site: EBI
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: 4XB
chem comp.type: non-polymer

C,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.626
chem comp atom.model cartn y: -8.838
chem comp atom.model cartn z: 89.205
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.567
chem comp atom.pdbx model cartn y ideal: 2.128
chem comp atom.pdbx model cartn z ideal: 0.310
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: N
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: N
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.556
chem comp atom.model cartn y: -11.501
chem comp atom.model cartn z: 85.492
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.227
chem comp atom.pdbx model cartn y ideal: 0.486
chem comp atom.pdbx model cartn z ideal: 0.811
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

O,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: O
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: O
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.042
chem comp atom.model cartn y: -7.716
chem comp atom.model cartn z: 90.188
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: O
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.266
chem comp atom.pdbx model cartn y ideal: -0.962
chem comp atom.pdbx model cartn z ideal: -0.458
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C1,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.163
chem comp atom.model cartn y: -8.407
chem comp atom.model cartn z: 89.413
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.075
chem comp atom.pdbx model cartn y ideal: 0.742
chem comp atom.pdbx model cartn z ideal: -0.020
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O1,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: O1
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.754
chem comp atom.model cartn y: -8.673
chem comp atom.model cartn z: 86.427
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O1
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.123
chem comp atom.pdbx model cartn y ideal: 0.371
chem comp atom.pdbx model cartn z ideal: 0.027
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C2,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.296
chem comp atom.model cartn y: -8.055
chem comp atom.model cartn z: 90.580
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.220
chem comp atom.pdbx model cartn y ideal: 0.356
chem comp atom.pdbx model cartn z ideal: -0.162
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O2,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: O2
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.517
chem comp atom.model cartn y: -8.119
chem comp atom.model cartn z: 92.757
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O2
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.233
chem comp atom.pdbx model cartn y ideal: 2.408
chem comp atom.pdbx model cartn z ideal: 0.254
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C3,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.113
chem comp atom.model cartn y: -7.765
chem comp atom.model cartn z: 88.833
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.985
chem comp atom.pdbx model cartn y ideal: -1.462
chem comp atom.pdbx model cartn z ideal: -0.516
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C4,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.020
chem comp atom.model cartn y: -7.480
chem comp atom.model cartn z: 88.014
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.490
chem comp atom.pdbx model cartn y ideal: -2.729
chem comp atom.pdbx model cartn z ideal: -0.778
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.224
chem comp atom.model cartn y: -7.516
chem comp atom.model cartn z: 86.625
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C5
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.852
chem comp atom.pdbx model cartn y ideal: -2.948
chem comp atom.pdbx model cartn z ideal: -0.769
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.452
chem comp atom.model cartn y: -7.932
chem comp atom.model cartn z: 86.118
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.734
chem comp atom.pdbx model cartn y ideal: -1.913
chem comp atom.pdbx model cartn z ideal: -0.500
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.531
chem comp atom.model cartn y: -8.261
chem comp atom.model cartn z: 86.928
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.258
chem comp atom.pdbx model cartn y ideal: -0.642
chem comp atom.pdbx model cartn z ideal: -0.236
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.759
chem comp atom.model cartn y: -9.363
chem comp atom.model cartn z: 85.157
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C8
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.517
chem comp atom.pdbx model cartn y ideal: 0.083
chem comp atom.pdbx model cartn z ideal: -0.102
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C9,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C9
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.243
chem comp atom.model cartn y: -10.769
chem comp atom.model cartn z: 85.382
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C9
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.283
chem comp atom.pdbx model cartn y ideal: 1.379
chem comp atom.pdbx model cartn z ideal: -0.382
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C10,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.255
chem comp atom.model cartn y: -11.507
chem comp atom.model cartn z: 86.217
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.780
chem comp atom.pdbx model cartn y ideal: 1.075
chem comp atom.pdbx model cartn z ideal: -0.458
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C11,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.125
chem comp atom.model cartn y: -10.161
chem comp atom.model cartn z: 85.363
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.539
chem comp atom.pdbx model cartn y ideal: -0.784
chem comp atom.pdbx model cartn z ideal: 1.078
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C12,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C12
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.167
chem comp atom.model cartn y: -9.346
chem comp atom.model cartn z: 84.527
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C12
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.034
chem comp atom.pdbx model cartn y ideal: -0.535
chem comp atom.pdbx model cartn z ideal: 1.200
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C13,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C13
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.353
chem comp atom.model cartn y: -8.175
chem comp atom.model cartn z: 88.307
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C13
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.875
chem comp atom.pdbx model cartn y ideal: -0.406
chem comp atom.pdbx model cartn z ideal: -0.242
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C14,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C14
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.477
chem comp atom.model cartn y: -8.189
chem comp atom.model cartn z: 92.019
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C14
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.386
chem comp atom.pdbx model cartn y ideal: 1.232
chem comp atom.pdbx model cartn z ideal: -0.016
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C15,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C15
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.394
chem comp atom.model cartn y: -12.340
chem comp atom.model cartn z: 95.013
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C15
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 8.743
chem comp atom.pdbx model cartn y ideal: -1.600
chem comp atom.pdbx model cartn z ideal: 1.387
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C19,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C19
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C19
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.940
chem comp atom.model cartn y: -8.966
chem comp atom.model cartn z: 93.804
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C19
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.736
chem comp atom.pdbx model cartn y ideal: 1.660
chem comp atom.pdbx model cartn z ideal: -0.022
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C20,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C20
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C20
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.913
chem comp atom.model cartn y: -10.487
chem comp atom.model cartn z: 93.806
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C20
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.036
chem comp atom.pdbx model cartn y ideal: 0.930
chem comp atom.pdbx model cartn z ideal: -0.241
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C21,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C21
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C21
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.021
chem comp atom.model cartn y: -11.298
chem comp atom.model cartn z: 93.501
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C21
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.582
chem comp atom.pdbx model cartn y ideal: 0.857
chem comp atom.pdbx model cartn z ideal: -1.509
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C22,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C22
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C22
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.910
chem comp atom.model cartn y: -12.699
chem comp atom.model cartn z: 93.515
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C22
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.774
chem comp atom.pdbx model cartn y ideal: 0.188
chem comp atom.pdbx model cartn z ideal: -1.714
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C23,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C23
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C23
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.698
chem comp atom.model cartn y: -13.347
chem comp atom.model cartn z: 93.748
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C23
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.424
chem comp atom.pdbx model cartn y ideal: -0.410
chem comp atom.pdbx model cartn z ideal: -0.651
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C24,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C24
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C24
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.613
chem comp atom.model cartn y: -12.515
chem comp atom.model cartn z: 94.051
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C24
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.879
chem comp atom.pdbx model cartn y ideal: -0.337
chem comp atom.pdbx model cartn z ideal: 0.623
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C25,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: C25
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: C25
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.716
chem comp atom.model cartn y: -11.091
chem comp atom.model cartn z: 94.041
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C25
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.685
chem comp atom.pdbx model cartn y ideal: 0.340
chem comp atom.pdbx model cartn z ideal: 0.826
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

OAQ,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: OAQ
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: OAQ
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.403
chem comp atom.model cartn y: -13.123
chem comp atom.model cartn z: 94.330
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: OAQ
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.515
chem comp atom.pdbx model cartn y ideal: -0.924
chem comp atom.pdbx model cartn z ideal: 1.670
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

OAR,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: OAR
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: OAR
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.769
chem comp atom.model cartn y: -8.512
chem comp atom.model cartn z: 92.484
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: OAR
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.629
chem comp atom.pdbx model cartn y ideal: 0.735
chem comp atom.pdbx model cartn z ideal: -0.181
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

H,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.687
chem comp atom.model cartn y: -9.936
chem comp atom.model cartn z: 89.191
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.729
chem comp atom.pdbx model cartn y ideal: 2.685
chem comp atom.pdbx model cartn z ideal: -0.612
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HA,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: HA
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: HA
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.993
chem comp atom.model cartn y: -8.439
chem comp atom.model cartn z: 88.248
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HA
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.504
chem comp atom.pdbx model cartn y ideal: 2.059
chem comp atom.pdbx model cartn z ideal: 0.863
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HB,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: HB
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: HB
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.244
chem comp atom.model cartn y: -8.447
chem comp atom.model cartn z: 90.027
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HB
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.823
chem comp atom.pdbx model cartn y ideal: 2.642
chem comp atom.pdbx model cartn z ideal: 0.920
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HN,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: HN
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: HN
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.203
chem comp atom.model cartn y: -12.076
chem comp atom.model cartn z: 85.992
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HN
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.100
chem comp atom.pdbx model cartn y ideal: 1.133
chem comp atom.pdbx model cartn z ideal: 1.574
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.946
chem comp atom.model cartn y: -7.241
chem comp atom.model cartn z: 88.432
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.814
chem comp atom.pdbx model cartn y ideal: -3.545
chem comp atom.pdbx model cartn z ideal: -0.990
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.569
chem comp atom.model cartn y: -7.222
chem comp atom.model cartn z: 85.953
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.235
chem comp atom.pdbx model cartn y ideal: -3.936
chem comp atom.pdbx model cartn z ideal: -0.975
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.571
chem comp atom.model cartn y: -8.002
chem comp atom.model cartn z: 85.047
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.797
chem comp atom.pdbx model cartn y ideal: -2.100
chem comp atom.pdbx model cartn z ideal: -0.497
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.073
chem comp atom.model cartn y: -8.851
chem comp atom.model cartn z: 84.466
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.670
chem comp atom.pdbx model cartn y ideal: -0.616
chem comp atom.pdbx model cartn z ideal: -0.924
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H9
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.279
chem comp atom.model cartn y: -10.733
chem comp atom.model cartn z: 85.910
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H9
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.097
chem comp atom.pdbx model cartn y ideal: 2.093
chem comp atom.pdbx model cartn z ideal: 0.421
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9A,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H9A
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H9A
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.113
chem comp atom.model cartn y: -11.278
chem comp atom.model cartn z: 84.416
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H9A
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.948
chem comp atom.pdbx model cartn y ideal: 1.802
chem comp atom.pdbx model cartn z ideal: -1.329
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.922
chem comp atom.model cartn y: -12.544
chem comp atom.model cartn z: 86.374
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.967
chem comp atom.pdbx model cartn y ideal: 0.372
chem comp atom.pdbx model cartn z ideal: -1.270
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10A,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H10A
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H10A
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.370
chem comp atom.model cartn y: -11.007
chem comp atom.model cartn z: 87.190
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10A
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.330
chem comp atom.pdbx model cartn y ideal: 1.998
chem comp atom.pdbx model cartn z ideal: -0.643
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.241
chem comp atom.model cartn y: -9.704
chem comp atom.model cartn z: 86.357
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H11
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.913
chem comp atom.pdbx model cartn y ideal: -1.211
chem comp atom.pdbx model cartn z ideal: 2.009
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11A,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H11A
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H11A
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.106
chem comp atom.model cartn y: -10.214
chem comp atom.model cartn z: 84.868
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H11A
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.727
chem comp atom.pdbx model cartn y ideal: -1.478
chem comp atom.pdbx model cartn z ideal: 0.259
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.117
chem comp atom.model cartn y: -9.772
chem comp atom.model cartn z: 83.514
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H12
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.523
chem comp atom.pdbx model cartn y ideal: -1.480
chem comp atom.pdbx model cartn z ideal: 1.383
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12A,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H12A
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H12A
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.527
chem comp atom.model cartn y: -8.308
chem comp atom.model cartn z: 84.471
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H12A
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.845
chem comp atom.pdbx model cartn y ideal: 0.148
chem comp atom.pdbx model cartn z ideal: 2.028
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H15
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.506
chem comp atom.model cartn y: -12.953
chem comp atom.model cartn z: 95.164
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 8.560
chem comp atom.pdbx model cartn y ideal: -2.400
chem comp atom.pdbx model cartn z ideal: 0.670
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15A,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H15A
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H15A
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.783
chem comp atom.model cartn y: -12.012
chem comp atom.model cartn z: 95.988
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15A
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 9.458
chem comp atom.pdbx model cartn y ideal: -0.892
chem comp atom.pdbx model cartn z ideal: 0.968
chem comp atom.pdbx ordinal: 47
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15B,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H15B
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H15B
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.140
chem comp atom.model cartn y: -11.459
chem comp atom.model cartn z: 94.405
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15B
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 9.145
chem comp atom.pdbx model cartn y ideal: -2.022
chem comp atom.pdbx model cartn z ideal: 2.308
chem comp atom.pdbx ordinal: 48
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H19,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H19
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H19
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.126
chem comp atom.model cartn y: -8.581
chem comp atom.model cartn z: 94.436
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H19
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.719
chem comp atom.pdbx model cartn y ideal: 2.077
chem comp atom.pdbx model cartn z ideal: 0.985
chem comp atom.pdbx ordinal: 49
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H19A,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H19A
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H19A
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.906
chem comp atom.model cartn y: -8.613
chem comp atom.model cartn z: 94.194
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H19A
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.644
chem comp atom.pdbx model cartn y ideal: 2.466
chem comp atom.pdbx model cartn z ideal: -0.750
chem comp atom.pdbx ordinal: 50
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H21,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H21
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H21
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.967
chem comp atom.model cartn y: -10.839
chem comp atom.model cartn z: 93.253
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H21
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.075
chem comp atom.pdbx model cartn y ideal: 1.323
chem comp atom.pdbx model cartn z ideal: -2.342
chem comp atom.pdbx ordinal: 51
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H22,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H22
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H22
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.794
chem comp atom.model cartn y: -13.294
chem comp atom.model cartn z: 93.339
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H22
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.198
chem comp atom.pdbx model cartn y ideal: 0.132
chem comp atom.pdbx model cartn z ideal: -2.706
chem comp atom.pdbx ordinal: 52
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H23,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H23
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H23
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.602
chem comp atom.model cartn y: -14.422
chem comp atom.model cartn z: 93.698
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H23
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 8.355
chem comp atom.pdbx model cartn y ideal: -0.933
chem comp atom.pdbx model cartn z ideal: -0.812
chem comp atom.pdbx ordinal: 53
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H25,4XB
type: chem comp atom
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
chem comp atom.atom id: H25
chem comp atom.comp id: 4XB
chem comp atom.alt atom id: H25
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.838
chem comp atom.model cartn y: -10.489
chem comp atom.model cartn z: 94.221
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H25
chem comp atom.pdbx component comp id: 4XB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.261
chem comp atom.pdbx model cartn y ideal: 0.401
chem comp atom.pdbx model cartn z ideal: 1.818
chem comp atom.pdbx ordinal: 54
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

C,C1,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: C1
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,C10,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: C10
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,C11,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: C11
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O,C2,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: O
chem comp bond.atom id 2: C2
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O,C3,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: O
chem comp bond.atom id 2: C3
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,C2,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C2
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C1,C13,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C13
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1,C7,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: O1
chem comp bond.atom id 2: C7
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1,C8,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: O1
chem comp bond.atom id 2: C8
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,C14,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C14
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O2,C14,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: O2
chem comp bond.atom id 2: C14
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,C4,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C4
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,C13,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C13
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C5,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,C6,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C6
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C6,C7,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C7
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,C13,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C13
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C8,C9,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C9
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,C12,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C12
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,C10,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C10
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,C12,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C12
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,OAR,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: OAR
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,OAQ,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: OAQ
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C19,C20,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C20
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C19,OAR,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: OAR
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C20,C21,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: C21
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C20,C25,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: C25
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C21,C22,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: C22
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C22,C23,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: C23
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C23,C24,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: C24
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C24,C25,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: C25
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C24,OAQ,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: OAQ
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,H,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: H
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,HA,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: HA
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C,HB,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: HB
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,HN,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: HN
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,H4,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H4
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H5,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H5
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,H6,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H6
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,H8,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H8
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,H9,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H9
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,H9A,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H9A
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,H10,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H10
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,H10A,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H10A
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H11,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H11
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 45
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H11A,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H11A
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 46
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,H12,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H12
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 47
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,H12A,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H12A
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 48
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,H15,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H15
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 49
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,H15A,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H15A
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 50
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,H15B,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H15B
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 51
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C19,H19,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H19
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 52
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C19,H19A,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H19A
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 53
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C21,H21,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: H21
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 54
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C22,H22,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: H22
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 55
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C23,H23,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: H23
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 56
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C25,H25,4XB
type: chem comp bond
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4XB/chem_comp_atom/,
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: H25
chem comp bond.comp id: 4XB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 57
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,4XB,2012-07-09
type: pdbx chem comp audit
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 4XB
pdbx chem comp audit.date: 2012-07-09
pdbx chem comp audit.processing site: EBI

Initial release,4XB,2012-10-12
type: pdbx chem comp audit
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: 4XB
pdbx chem comp audit.date: 2012-10-12
pdbx chem comp audit.processing site: RCSB

Modify descriptor,4XB,2014-09-05
type: pdbx chem comp audit
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify descriptor
pdbx chem comp audit.comp id: 4XB
pdbx chem comp audit.date: 2014-09-05
pdbx chem comp audit.processing site: RCSB

4XB,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4XB
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 12.01
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O=C(OCc1cccc(OC)c1)c4oc3cccc(OC2CCNCC2)c3c4C

4XB,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4XB
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C23H25NO5/c1-15-21-19(28-17-9-11-24-12-10-17)7-4-8-20(21)29-22(15)23(25)27-14-16-5-3-6-18(13-16)26-2/h3-8,13,17,24H,9-12,14H2,1-2H3

4XB,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4XB
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: MODWRRKHFAUNLX-UHFFFAOYSA-N

4XB,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4XB
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1

4XB,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4XB
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1

4XB,OpenEye OEToolkits,1.9.2,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4XB
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.9.2
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)OCc4cccc(c4)OC

4XB,OpenEye OEToolkits,1.9.2,SMILES
type: pdbx chem comp descriptor
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4XB
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.9.2
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)OCc4cccc(c4)OC

4XB,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 4XB
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 12.01
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate

4XB,OpenEye OEToolkits,1.9.2,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 4XB
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.9.2
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: (3-methoxyphenyl)methyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate