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- ChemComp-0G8: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0G8
NameName: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate

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Chemical information

Composition
Formula: C8H13N3O9P2S / Number of atoms: 36 / Formula weight: 389.216 / Formal charge: 0
Others

3vcw
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0G8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VCW
History
Create componentJan 6, 2012
Initial releaseAug 27, 2014
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 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C8H13N3O9P2S/c9-5-1-2-11(8(12)10-5)6-4-23-7(19-6)3-18-22(16,17)20-21(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1

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InChIKey

InChI 1.03AAHOBGDTTMOZKD-NKWVEPMBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4qwa:
TERNARY CRYSTAL STRUCTURES OF A Y-FAMILY DNA POLYMERASE DPO4 FROM SULFOLOBUS SOLFATARICUS in COMPLEX WITH DNA AND (-)3TC-DP

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