buta-2,3-dien-1-yl trihydrogen diphosphate
type: datablock
datablock name: 0CN
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

0CN
type: chem comp
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
chem comp.id: 0CN
chem comp.formula: C4 H8 O7 P2
chem comp.formula weight: 230.050
chem comp.name: buta-2,3-dien-1-yl trihydrogen diphosphate
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: 2011-12-15
chem comp.pdbx model coordinates db code: 3UV7
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2012-08-31
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: 0CN
chem comp.type: non-polymer

O15,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: O15
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: O15
chem comp atom.charge: 0
chem comp atom.model cartn x: -24.869
chem comp atom.model cartn y: -2.309
chem comp atom.model cartn z: -16.758
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O15
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.080
chem comp atom.pdbx model cartn y ideal: 2.227
chem comp atom.pdbx model cartn z ideal: -0.156
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

P13,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: P13
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: P13
chem comp atom.charge: 0
chem comp atom.model cartn x: -26.231
chem comp atom.model cartn y: -2.043
chem comp atom.model cartn z: -16.318
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: P13
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.105
chem comp atom.pdbx model cartn y ideal: 0.655
chem comp atom.pdbx model cartn z ideal: 0.138
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: P

O14,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: O14
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: O14
chem comp atom.charge: 0
chem comp atom.model cartn x: -27.251
chem comp atom.model cartn y: -2.992
chem comp atom.model cartn z: -16.849
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O14
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.113
chem comp atom.pdbx model cartn y ideal: 0.424
chem comp atom.pdbx model cartn z ideal: 1.600
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O16,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: O16
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: O16
chem comp atom.charge: 0
chem comp atom.model cartn x: -26.774
chem comp atom.model cartn y: -0.560
chem comp atom.model cartn z: -16.525
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O16
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.112
chem comp atom.pdbx model cartn y ideal: -0.163
chem comp atom.pdbx model cartn z ideal: -0.527
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

P17,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: P17
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: P17
chem comp atom.charge: 0
chem comp atom.model cartn x: -25.999
chem comp atom.model cartn y: 0.816
chem comp atom.model cartn z: -16.568
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: P17
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.636
chem comp atom.pdbx model cartn y ideal: -0.448
chem comp atom.pdbx model cartn z ideal: -0.094
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: P

O19,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: O19
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: O19
chem comp atom.charge: 0
chem comp atom.model cartn x: -25.730
chem comp atom.model cartn y: 1.051
chem comp atom.model cartn z: -18.019
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O19
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.219
chem comp atom.pdbx model cartn y ideal: 0.777
chem comp atom.pdbx model cartn z ideal: 0.498
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O18,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: O18
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: O18
chem comp atom.charge: 0
chem comp atom.model cartn x: -24.811
chem comp atom.model cartn y: 0.751
chem comp atom.model cartn z: -15.747
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O18
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.672
chem comp atom.pdbx model cartn y ideal: -1.638
chem comp atom.pdbx model cartn z ideal: 0.990
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O20,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: O20
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: O20
chem comp atom.charge: 0
chem comp atom.model cartn x: -26.972
chem comp atom.model cartn y: 1.741
chem comp atom.model cartn z: -16.099
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O20
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.491
chem comp atom.pdbx model cartn y ideal: -0.876
chem comp atom.pdbx model cartn z ideal: -1.390
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O29,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: O29
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: O29
chem comp atom.charge: 0
chem comp atom.model cartn x: -26.090
chem comp atom.model cartn y: -2.245
chem comp atom.model cartn z: -14.798
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O29
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.498
chem comp atom.pdbx model cartn y ideal: 0.150
chem comp atom.pdbx model cartn z ideal: -0.492
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C28,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: C28
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: C28
chem comp atom.charge: 0
chem comp atom.model cartn x: -27.184
chem comp atom.model cartn y: -2.347
chem comp atom.model cartn z: -13.902
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C28
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.771
chem comp atom.pdbx model cartn y ideal: 0.609
chem comp atom.pdbx model cartn z ideal: -0.034
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C27,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: C27
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: C27
chem comp atom.charge: 0
chem comp atom.model cartn x: -27.982
chem comp atom.model cartn y: -1.094
chem comp atom.model cartn z: -13.895
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C27
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.862
chem comp atom.pdbx model cartn y ideal: -0.056
chem comp atom.pdbx model cartn z ideal: -0.832
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C30,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: C30
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: C30
chem comp atom.charge: 0
chem comp atom.model cartn x: -29.339
chem comp atom.model cartn y: -1.162
chem comp atom.model cartn z: -14.130
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C30
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.811
chem comp atom.pdbx model cartn y ideal: -0.715
chem comp atom.pdbx model cartn z ideal: -0.221
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C13,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: C13
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: -30.721
chem comp atom.model cartn y: -1.206
chem comp atom.model cartn z: -14.370
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C13
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.759
chem comp atom.pdbx model cartn y ideal: -1.374
chem comp atom.pdbx model cartn z ideal: 0.391
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

H1,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: -24.863
chem comp atom.model cartn y: -3.069
chem comp atom.model cartn z: -17.328
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.094
chem comp atom.pdbx model cartn y ideal: 2.452
chem comp atom.pdbx model cartn z ideal: -1.096
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: -24.042
chem comp atom.model cartn y: 0.873
chem comp atom.model cartn z: -16.292
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.306
chem comp atom.pdbx model cartn y ideal: -2.473
chem comp atom.pdbx model cartn z ideal: 0.669
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: -27.240
chem comp atom.model cartn y: 2.308
chem comp atom.model cartn z: -16.812
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.421
chem comp atom.pdbx model cartn y ideal: -1.064
chem comp atom.pdbx model cartn z ideal: -1.203
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: -27.828
chem comp atom.model cartn y: -3.182
chem comp atom.model cartn z: -14.214
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: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.889
chem comp atom.pdbx model cartn y ideal: 0.360
chem comp atom.pdbx model cartn z ideal: 1.021
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: -26.802
chem comp atom.model cartn y: -2.537
chem comp atom.model cartn z: -12.888
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: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.835
chem comp atom.pdbx model cartn y ideal: 1.690
chem comp atom.pdbx model cartn z ideal: -0.161
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: -27.506
chem comp atom.model cartn y: -0.143
chem comp atom.model cartn z: -13.708
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: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.861
chem comp atom.pdbx model cartn y ideal: 0.012
chem comp atom.pdbx model cartn z ideal: -1.910
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: -31.409
chem comp atom.model cartn y: -1.326
chem comp atom.model cartn z: -13.546
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: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.639
chem comp atom.pdbx model cartn y ideal: -2.428
chem comp atom.pdbx model cartn z ideal: 0.596
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,0CN
type: chem comp atom
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: 0CN
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: -31.097
chem comp atom.model cartn y: -1.120
chem comp atom.model cartn z: -15.379
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: 0CN
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.663
chem comp atom.pdbx model cartn y ideal: -0.865
chem comp atom.pdbx model cartn z ideal: 0.692
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

O19,P17,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O19
chem comp bond.atom id 2: P17
chem comp bond.comp id: 0CN
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: doub

O14,P13,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O14
chem comp bond.atom id 2: P13
chem comp bond.comp id: 0CN
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

O15,P13,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O15
chem comp bond.atom id 2: P13
chem comp bond.comp id: 0CN
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

P17,O16,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: P17
chem comp bond.atom id 2: O16
chem comp bond.comp id: 0CN
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

P17,O20,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: P17
chem comp bond.atom id 2: O20
chem comp bond.comp id: 0CN
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

P17,O18,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: P17
chem comp bond.atom id 2: O18
chem comp bond.comp id: 0CN
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

O16,P13,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O16
chem comp bond.atom id 2: P13
chem comp bond.comp id: 0CN
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

P13,O29,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: P13
chem comp bond.atom id 2: O29
chem comp bond.comp id: 0CN
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

O29,C28,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O29
chem comp bond.atom id 2: C28
chem comp bond.comp id: 0CN
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

C13,C30,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C30
chem comp bond.comp id: 0CN
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: doub

C30,C27,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: C27
chem comp bond.comp id: 0CN
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

C28,C27,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: C27
chem comp bond.comp id: 0CN
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

O15,H1,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O15
chem comp bond.atom id 2: H1
chem comp bond.comp id: 0CN
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

O18,H2,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O18
chem comp bond.atom id 2: H2
chem comp bond.comp id: 0CN
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

O20,H3,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: O20
chem comp bond.atom id 2: H3
chem comp bond.comp id: 0CN
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

C28,H4,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: H4
chem comp bond.comp id: 0CN
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

C28,H5,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: H5
chem comp bond.comp id: 0CN
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

C27,H6,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: H6
chem comp bond.comp id: 0CN
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

C13,H10,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H10
chem comp bond.comp id: 0CN
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

C13,H11,0CN
type: chem comp bond
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/0CN/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H11
chem comp bond.comp id: 0CN
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

Create component,0CN,2011-12-08
type: pdbx chem comp audit
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 0CN
pdbx chem comp audit.date: 2011-12-08
pdbx chem comp audit.processing site: RCSB

Modify formula,0CN,2011-12-15
type: pdbx chem comp audit
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify formula
pdbx chem comp audit.comp id: 0CN
pdbx chem comp audit.date: 2011-12-15
pdbx chem comp audit.processing site: RCSB

Initial release,0CN,2012-08-31
type: pdbx chem comp audit
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: 0CN
pdbx chem comp audit.date: 2012-08-31
pdbx chem comp audit.processing site: RCSB

0CN,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 0CN
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=P(O)(O)OP(=O)(OC\C=C=C)O

0CN,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 0CN
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/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h3H,1,4H2,(H,8,9)(H2,5,6,7)

0CN,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 0CN
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: SBJIRHJBHHXSDO-UHFFFAOYSA-N

0CN,CACTVS,3.370,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 0CN
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.370
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: O[P](O)(=O)O[P](O)(=O)OC[CH]=[C]=[CH2]

0CN,CACTVS,3.370,SMILES
type: pdbx chem comp descriptor
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 0CN
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.370
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O[P](O)(=O)O[P](O)(=O)OC[CH]=[C]=[CH2]

0CN,OpenEye OEToolkits,1.7.6,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 0CN
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.7.6
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: C=C=CCOP(=O)(O)OP(=O)(O)O

0CN,OpenEye OEToolkits,1.7.6,SMILES
type: pdbx chem comp descriptor
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 0CN
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.7.6
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: C=C=CCOP(=O)(O)OP(=O)(O)O

0CN,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 0CN
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: buta-2,3-dien-1-yl trihydrogen diphosphate

0CN,OpenEye OEToolkits,1.7.6,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: buta-2,3-dien-1-yl trihydrogen diphosphate
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 0CN
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.7.6
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: buta-2,3-dienyl phosphono hydrogen phosphate