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BioLiP

PDB CCD ID: PYI
Number of entries in BioLiP: 4
Chemical formula: C14 H21 N4 O7 P2
InChI: InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
InChIKey: ZHKSTKOYQKNDSJ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
CACTVS 3.341Cc1ncc(C[n+]2cccc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc2cnc(nc2N)C
OpenEye OEToolkits 1.5.0Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)OP(=O)(O)O
Name:1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM;
PYRITHIAMIN PYROPHOSPHATE
DrugBank: DB04768
ZINC: ZINC000012504503
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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