BioLiP

PDB

BioLiP

PDB CCD ID:

77K

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3)O)O
OpenEye OEToolkits 1.7.6	Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F
CACTVS 3.385	Cn1cnc(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, Lydia 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).