PHOSPHOCHOLINE
type: datablock
datablock name: POC
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

POC
type: chem comp
of datablock: PHOSPHOCHOLINE
chem comp.id: POC
chem comp.formula: C5 H15 N O4 P
chem comp.formula weight: 184.151
chem comp.name: PHOSPHOCHOLINE
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 1
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 1999-07-08
chem comp.pdbx model coordinates db code: 3LKF
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2008-10-14
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: OBS
chem comp.pdbx replaced by: PC
chem comp.pdbx type: HETAIN
chem comp.three letter code: POC
chem comp.type: non-polymer

P1,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: P1
chem comp atom.comp id: POC
chem comp atom.alt atom id: P1
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.770
chem comp atom.model cartn y: 33.519
chem comp atom.model cartn z: 121.040
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: P1
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.904
chem comp atom.pdbx model cartn y ideal: 0.025
chem comp atom.pdbx model cartn z ideal: 0.019
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: P

O3,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: O3
chem comp atom.comp id: POC
chem comp atom.alt atom id: O3
chem comp atom.charge: 0
chem comp atom.model cartn x: 30.001
chem comp atom.model cartn y: 33.093
chem comp atom.model cartn z: 121.799
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O3
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.872
chem comp atom.pdbx model cartn y ideal: 0.296
chem comp atom.pdbx model cartn z ideal: -1.567
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O4,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: O4
chem comp atom.comp id: POC
chem comp atom.alt atom id: O4
chem comp atom.charge: 0
chem comp atom.model cartn x: 27.551
chem comp atom.model cartn y: 33.095
chem comp atom.model cartn z: 121.804
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O4
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.503
chem comp atom.pdbx model cartn y ideal: -1.302
chem comp atom.pdbx model cartn z ideal: 0.281
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O5,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: O5
chem comp atom.comp id: POC
chem comp atom.alt atom id: O5
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.787
chem comp atom.model cartn y: 35.134
chem comp atom.model cartn z: 120.823
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O5
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.786
chem comp atom.pdbx model cartn y ideal: 1.164
chem comp atom.pdbx model cartn z ideal: 0.740
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O6,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: O6
chem comp atom.comp id: POC
chem comp atom.alt atom id: O6
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.753
chem comp atom.model cartn y: 32.873
chem comp atom.model cartn z: 119.546
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O6
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.403
chem comp atom.pdbx model cartn y ideal: 0.062
chem comp atom.pdbx model cartn z ideal: 0.601
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C4,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: POC
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.752
chem comp atom.model cartn y: 31.462
chem comp atom.model cartn z: 119.554
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.293
chem comp atom.pdbx model cartn y ideal: -1.039
chem comp atom.pdbx model cartn z ideal: 0.014
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: POC
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.729
chem comp atom.model cartn y: 30.931
chem comp atom.model cartn z: 118.078
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C5
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.734
chem comp atom.pdbx model cartn y ideal: -1.063
chem comp atom.pdbx model cartn z ideal: 0.528
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N1,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: N1
chem comp atom.comp id: POC
chem comp atom.alt atom id: N1
chem comp atom.charge: 1
chem comp atom.model cartn x: 27.522
chem comp atom.model cartn y: 31.357
chem comp atom.model cartn z: 117.287
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N1
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.459
chem comp atom.pdbx model cartn y ideal: 0.105
chem comp atom.pdbx model cartn z ideal: 0.009
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C6,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: POC
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 26.298
chem comp atom.model cartn y: 31.295
chem comp atom.model cartn z: 118.108
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.365
chem comp atom.pdbx model cartn y ideal: 0.127
chem comp atom.pdbx model cartn z ideal: -1.457
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: POC
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 27.744
chem comp atom.model cartn y: 32.735
chem comp atom.model cartn z: 116.809
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.865
chem comp atom.pdbx model cartn y ideal: 1.332
chem comp atom.pdbx model cartn z ideal: 0.556
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: POC
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 27.354
chem comp atom.model cartn y: 30.466
chem comp atom.model cartn z: 116.120
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: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.870
chem comp atom.pdbx model cartn y ideal: 0.023
chem comp atom.pdbx model cartn z ideal: 0.408
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

HO3,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: HO3
chem comp atom.comp id: POC
chem comp atom.alt atom id: HO3
chem comp atom.charge: 0
chem comp atom.model cartn x: 30.773
chem comp atom.model cartn y: 33.361
chem comp atom.model cartn z: 121.315
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO3
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.475
chem comp atom.pdbx model cartn y ideal: 1.169
chem comp atom.pdbx model cartn z ideal: -1.694
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HO5,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: HO5
chem comp atom.comp id: POC
chem comp atom.alt atom id: HO5
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.011
chem comp atom.model cartn y: 35.402
chem comp atom.model cartn z: 120.344
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO5
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.676
chem comp atom.pdbx model cartn y ideal: 1.108
chem comp atom.pdbx model cartn z ideal: 0.364
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H41,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H41
chem comp atom.comp id: POC
chem comp atom.alt atom id: 1H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 29.603
chem comp atom.model cartn y: 31.043
chem comp atom.model cartn z: 120.139
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H41
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.204
chem comp atom.pdbx model cartn y ideal: -1.971
chem comp atom.pdbx model cartn z ideal: 0.285
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H42,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H42
chem comp atom.comp id: POC
chem comp atom.alt atom id: 2H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 27.918
chem comp atom.model cartn y: 31.044
chem comp atom.model cartn z: 120.165
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H42
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.296
chem comp atom.pdbx model cartn y ideal: -0.931
chem comp atom.pdbx model cartn z ideal: -1.070
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H51,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H51
chem comp atom.comp id: POC
chem comp atom.alt atom id: 1H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 29.665
chem comp atom.model cartn y: 31.218
chem comp atom.model cartn z: 117.545
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H51
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.732
chem comp atom.pdbx model cartn y ideal: -1.034
chem comp atom.pdbx model cartn z ideal: 1.618
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H52,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H52
chem comp atom.comp id: POC
chem comp atom.alt atom id: 2H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.834
chem comp atom.model cartn y: 29.821
chem comp atom.model cartn z: 118.061
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H52
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.226
chem comp atom.pdbx model cartn y ideal: -1.975
chem comp atom.pdbx model cartn z ideal: 0.190
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H61,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H61
chem comp atom.comp id: POC
chem comp atom.alt atom id: 1H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 25.403
chem comp atom.model cartn y: 31.610
chem comp atom.model cartn z: 117.521
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H61
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.317
chem comp atom.pdbx model cartn y ideal: 0.188
chem comp atom.pdbx model cartn z ideal: -1.753
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H62,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H62
chem comp atom.comp id: POC
chem comp atom.alt atom id: 2H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 26.157
chem comp atom.model cartn y: 30.285
chem comp atom.model cartn z: 118.558
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H62
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.805
chem comp atom.pdbx model cartn y ideal: -0.783
chem comp atom.pdbx model cartn z ideal: -1.863
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H63,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H63
chem comp atom.comp id: POC
chem comp atom.alt atom id: 3H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 26.403
chem comp atom.model cartn y: 31.887
chem comp atom.model cartn z: 119.046
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H63
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.902
chem comp atom.pdbx model cartn y ideal: 0.994
chem comp atom.pdbx model cartn z ideal: -1.842
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H71,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H71
chem comp atom.comp id: POC
chem comp atom.alt atom id: 1H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 26.849
chem comp atom.model cartn y: 33.050
chem comp atom.model cartn z: 116.222
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H71
chem comp atom.pdbx component comp id: POC
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: 2.182
chem comp atom.pdbx model cartn z ideal: 0.318
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H72,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H72
chem comp atom.comp id: POC
chem comp atom.alt atom id: 2H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 27.986
chem comp atom.model cartn y: 33.442
chem comp atom.model cartn z: 117.636
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H72
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.773
chem comp atom.pdbx model cartn y ideal: 1.239
chem comp atom.pdbx model cartn z ideal: 1.638
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H73,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H73
chem comp atom.comp id: POC
chem comp atom.alt atom id: 3H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.693
chem comp atom.model cartn y: 32.842
chem comp atom.model cartn z: 116.234
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H73
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.879
chem comp atom.pdbx model cartn y ideal: 1.485
chem comp atom.pdbx model cartn z ideal: 0.119
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H81,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H81
chem comp atom.comp id: POC
chem comp atom.alt atom id: 1H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 26.459
chem comp atom.model cartn y: 30.781
chem comp atom.model cartn z: 115.533
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H81
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.310
chem comp atom.pdbx model cartn y ideal: -0.888
chem comp atom.pdbx model cartn z ideal: 0.001
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H82,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H82
chem comp atom.comp id: POC
chem comp atom.alt atom id: 2H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 28.273
chem comp atom.model cartn y: 30.418
chem comp atom.model cartn z: 115.491
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H82
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.940
chem comp atom.pdbx model cartn y ideal: 0.006
chem comp atom.pdbx model cartn z ideal: 1.495
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H83,POC
type: chem comp atom
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
chem comp atom.atom id: H83
chem comp atom.comp id: POC
chem comp atom.alt atom id: 3H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 27.305
chem comp atom.model cartn y: 29.391
chem comp atom.model cartn z: 116.414
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H83
chem comp atom.pdbx component comp id: POC
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.407
chem comp atom.pdbx model cartn y ideal: 0.890
chem comp atom.pdbx model cartn z ideal: 0.022
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

P1,O3,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: P1
chem comp bond.atom id 2: O3
chem comp bond.comp id: POC
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

P1,O4,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: P1
chem comp bond.atom id 2: O4
chem comp bond.comp id: POC
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: doub

P1,O5,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: P1
chem comp bond.atom id 2: O5
chem comp bond.comp id: POC
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

P1,O6,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: P1
chem comp bond.atom id 2: O6
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O3,HO3,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: O3
chem comp bond.atom id 2: HO3
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O5,HO5,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: O5
chem comp bond.atom id 2: HO5
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O6,C4,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: O6
chem comp bond.atom id 2: C4
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C5,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.comp id: POC
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

C4,H41,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H41
chem comp bond.comp id: POC
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

C4,H42,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H42
chem comp bond.comp id: POC
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

C5,N1,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: N1
chem comp bond.comp id: POC
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: sing

C5,H51,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H51
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H52,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H52
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N1,C6,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C6
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N1,C7,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C7
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N1,C8,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C8
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,H61,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H61
chem comp bond.comp id: POC
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,H62,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H62
chem comp bond.comp id: POC
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

C6,H63,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H63
chem comp bond.comp id: POC
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

C7,H71,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H71
chem comp bond.comp id: POC
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

C7,H72,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H72
chem comp bond.comp id: POC
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

C7,H73,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H73
chem comp bond.comp id: POC
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

C8,H81,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H81
chem comp bond.comp id: POC
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

C8,H82,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H82
chem comp bond.comp id: POC
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

C8,H83,POC
type: chem comp bond
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/POC/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H83
chem comp bond.comp id: POC
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

Create component,POC,1999-07-08
type: pdbx chem comp audit
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: POC
pdbx chem comp audit.date: 1999-07-08
pdbx chem comp audit.processing site: RCSB

POC,ACDLabs,10.04,SMILES
type: pdbx chem comp descriptor
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: POC
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 10.04
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O=P(O)(O)OCC[N+](C)(C)C

POC,InChI,1.02b,InChI
type: pdbx chem comp descriptor
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: POC
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.02b
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1

POC,InChI,1.02b,InChIKey
type: pdbx chem comp descriptor
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: POC
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.02b
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: YHHSONZFOIEMCP-JDXNDFPICG

POC,CACTVS,3.341,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: POC
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: C[N+](C)(C)CCO[P](O)(O)=O

POC,CACTVS,3.341,SMILES
type: pdbx chem comp descriptor
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: POC
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: C[N+](C)(C)CCO[P](O)(O)=O

POC,OpenEye OEToolkits,1.5.0,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: POC
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: C[N+](C)(C)CCOP(=O)(O)O

POC,OpenEye OEToolkits,1.5.0,SMILES
type: pdbx chem comp descriptor
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: POC
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: C[N+](C)(C)CCOP(=O)(O)O

POC,ACDLabs,10.04,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: POC
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 10.04
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: N,N,N-trimethyl-2-(phosphonooxy)ethanaminium

POC,OpenEye OEToolkits,1.5.0,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: PHOSPHOCHOLINE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: POC
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.5.0
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: trimethyl-(2-phosphonooxyethyl)azanium