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C2G : Summary
Code
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C2G
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One-letter code
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X
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Molecule name
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[CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER
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Synonyms
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CYTIDINE 5'-DIPHOSPHOGLYCEROL
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Systematic names
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Formula
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C12 H21 N3 O13 P2
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Formal charge
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0
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Molecular weight
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477.255 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(OCC(O)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O |
SMILES
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CACTVS |
3.341 |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)CO)[CH](O)[CH]2O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
NC1=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 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1=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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IUPAC InChI | InChI=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 |
IUPAC InChI key | HHPOUCCVONEPRK-CNYIRLTGSA-N |
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wwPDB Information |
Atom count
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51 (30 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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2002-10-29
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Last modified at
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2021-03-01
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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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