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0G8

Summary
Name:[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
Formula:C8 H13 N3 O9 P2 S
Formal charge:0
Formula weight:389.216 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
OpenEye OEToolkits1.7.6[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl phosphono hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
InChIInChI1.03InChI=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
InChIKeyInChI1.03AAHOBGDTTMOZKD-NKWVEPMBSA-N
SMILES_CANONICALCACTVS3.370NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2
SMILESCACTVS3.370NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
SMILES_CANONICALOpenEye OEToolkits1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
SMILESOpenEye OEToolkits1.7.6C1C(OC(S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

225158

PDB entries from 2024-09-18

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