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PCD : Summary
Code
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PCD
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One-letter code
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X
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Molecule name
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(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V)
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Synonyms
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MOLYBDENUM COFACTOR
MOCO
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Systematic names
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Formula
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C19 H26 Mo N8 O16 P2 S2
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Formal charge
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0
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Molecular weight
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844.471 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O.NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]4Nc5nc(N)nc(O)c5N[CH]4C6=C3S[Mo](=O)(=O)S6)[CH](O)[CH]2O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C4=C(C5C(O3)Nc6c(c(nc(n6)N)O)N5)S[Mo](=O)(=O)(S4)[OH2])O)O |
Canonical SMILES
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CACTVS |
3.385 |
O.NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]4Nc5nc(N)nc(O)c5N[C@H]4C6=C3S[Mo](=O)(=O)S6)[C@@H](O)[C@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3C4=C([C@H]5[C@@H](O3)Nc6c(c(nc(n6)N)O)N5)S[Mo](=O)(=O)(S4)[OH2])O)O |
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IUPAC InChI | InChI=1S/C19H26N8O13P2S2.Mo.H2O.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;1H2;;/q;+2;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 |
IUPAC InChI key | YEBYDVFRFUQMER-MQPNXHJTSA-L |
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wwPDB Information |
Atom count
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74 (48 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2023-09-23
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Status
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Released
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Obsoleted
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Not Assigned
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