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BioLiP

PDB CCD ID: 0L0
Number of entries in BioLiP: 8
Chemical formula: C25 H26 N3 O8 P
InChI: InChI=1S/C25H26N3O8P/c1-15-24(29)20(19(12-26-15)14-36-37(32,33)34)13-27-21-10-17-9-18(8-16-6-4-3-5-7-16)23(35-2)11-22(17)28(31)25(21)30/h3-7,9-12,27,29,31H,8,13-14H2,1-2H3,(H2,32,33,34)
InChIKey: XUOFFKSMLSNCMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O)O)OC)Cc4ccccc4)O
CACTVS 3.370COc1cc2N(O)C(=O)C(=Cc2cc1Cc3ccccc3)NCc4c(O)c(C)ncc4CO[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc2c(cc(OC)c(c2)Cc3ccccc3)N(O)C4=O)C
Name:(4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ZINC: ZINC000098207822
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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