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- ChemComp-GPC: 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GPC
NameName: 2'-fluoroguanylyl-(3'-5')-phosphocytidine

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Chemical information

Composition
Formula: C19H24FN8O11P / Number of atoms: 64 / Formula weight: 590.413 / Formal charge: 0
Others

1rds

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GPC / Ideal coordinates details: OpenEye OEToolkits / Model coordinates PDB-ID: 1RDS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C5NC(=Nc1c5ncn1C4OC(CO)C(OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O)C4F)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5C=CC(=NC5=O)N)[CH]3F
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CO)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=NC5=O)N)O)O)F)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=NC5=O)N)[C@H]3F
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)O)F)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C19H24FN8O11P/c20-9-13(6(3-29)37-16(9)28-5-23-10-14(28)25-18(22)26-15(10)32)39-40(34,35)36-4-7-11(30)12(31)17(38-7)27-2-1-8(21)24-19(27)33/h1-2,5-7,9,11-13,16-17,29-31H,3-4H2,(H,34,35)(H2,21,24,33)(H3,22,25,26,32)/t6-,7-,9-,11-,12-,13-,16-,17-/m1/s1

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InChIKey

InChI 1.03ZSBUMMSBXYRQAK-FOJQSULLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1rds:
CRYSTAL STRUCTURE OF RIBONUCLEASE MS (AS RIBONUCLEASE T1 HOMOLOGUE) COMPLEXED WITH A GUANYLYL-3',5'-CYTIDINE ANALOGUE

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