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BioLiP Library

PDB CCD ID: 7B9
Number of entries in BioLiP: 4
Chemical formula: C16 H22 N3 O7 P
InChI: InChI=1S/C16H22N3O7P/c1-10-16(22)13(11(6-17-10)9-26-27(23,24)25)7-19-14-8-18-12(3-2-4-20)5-15(14)21/h5-6,8,19-20,22H,2-4,7,9H2,1H3,(H,18,21)(H2,23,24,25)
InChIKey: LWVUNNHCQMOSIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O
ACDLabs 12.01OP(O)(=O)OCc2c(CNC=1C(C=C(NC=1)CCCO)=O)c(O)c(nc2)C
Name:[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
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)(download the PDF file).
  • 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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