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- ChemComp-C2G: [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: C2G
NameName: [cytidine-5'-phosphate] glycerylphosphoric acid ester / Synonyms: CYTIDINE 5'-DIPHOSPHOGLYCEROL

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Chemical information

Composition
Formula: C12H21N3O13P2 / Number of atoms: 51 / Formula weight: 477.255 / Formal charge: 0
Others

1n1d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C2G / Model coordinates PDB-ID: 1N1D
History
Create componentOct 29, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(O)(OCC(O)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@@H](O)CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1

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InChIKey

InChI 1.03HHPOUCCVONEPRK-CNYIRLTGSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2S)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-1n1d:
Glycerol-3-phosphate cytidylyltransferase complexed with CDP-glycerol

PDB-3l7k:
Structure of the Wall Teichoic Acid Polymerase TagF, H444N + CDPG (15 minute soak)

PDB-3l7l:
Structure of the Wall Teichoic Acid Polymerase TagF, H444N + CDPG (30 minute soak)

PDB-4q7c:
Structure of AF2299, a CDP-alcohol phosphotransferase

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