BioLiP

PDB

BioLiP

PDB CCD ID:

76S

Number of entries in BioLiP:

Chemical formula:

C22 H18 F N5 O3

InChI:

InChI=1S/C22H18FN5O3/c23-16-3-1-13(2-4-16)15-11-17(20(30)18(29)12-15)22(31)25-10-7-19-26-21(28-27-19)14-5-8-24-9-6-14/h1-6,8-9,11-12,29-30H,7,10H2,(H,25,31)(H,26,27,28)

InChIKey:

OLQVMQHZBKHZRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3c(C(NCCc2nc(c1ccncc1)nn2)=O)c(O)c(O)cc3c4ccc(cc4)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4ccncc4)F
CACTVS 3.385	Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F)cc4

Name:

5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide;
4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide

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).