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BioLiP Library

PDB CCD ID: 77K
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F N3 O3
InChI: InChI=1S/C18H16FN3O3/c1-22-9-14(21-10-22)8-20-18(25)15-6-12(7-16(23)17(15)24)11-2-4-13(19)5-3-11/h2-7,9-10,23-24H,8H2,1H3,(H,20,25)
InChIKey: ICFMTNZFOIXRGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3)O)O
OpenEye OEToolkits 1.7.6Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F
CACTVS 3.385Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1
Name:5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide
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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