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BioLiP

PDB CCD ID: P0P
Number of entries in BioLiP: 2
Chemical formula: C8 H12 N O7 P
InChI: InChI=1S/C8H12NO7P/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,8,10-12H,3H2,1H3,(H2,13,14,15)
InChIKey: WNSLUVKENIMLGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C(O)O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C(O)O)C
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C(O)O)c1O
Name:[4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000034150383
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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