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BioLiP

PDB CCD ID: 0G8
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N3 O9 P2 S
InChI: InChI=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
InChIKey: AAHOBGDTTMOZKD-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.370NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2
Name:[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
ZINC: ZINC000038836361
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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