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BioLiP

PDB CCD ID: 0K5
Number of entries in BioLiP: 4
Chemical formula: C23 H22 N3 O8 P
InChI: InChI=1S/C23H22N3O8P/c1-14-22(27)19(16(11-24-14)13-33-35(30,31)32)12-25-20-10-15-9-18(34-17-5-3-2-4-6-17)7-8-21(15)26(29)23(20)28/h2-11,25,27,29H,12-13H2,1H3,(H2,30,31,32)
InChIKey: BVDVCYBTLXSYJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N(O)C2=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc(Oc2ccccc2)c3)N(O)C4=O)C
Name:(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ZINC: ZINC000098207818
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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