BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7L

Number of entries in BioLiP:

Chemical formula:

C16 H12 F2 N4 O3

InChI:

InChI=1S/C16H12F2N4O3/c17-9-4-5-10(11(18)6-9)12(7-15(23)24)21-16(25)13-2-1-3-14-19-8-20-22(13)14/h1-6,8,12H,7H2,(H,21,25)(H,23,24)/t12-/m1/s1

InChIKey:

ZJZYKBDPQQENBV-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[CH](NC(=O)c1cccc2ncnn12)c3ccc(F)cc3F
CACTVS 3.385	OC(=O)C[C@@H](NC(=O)c1cccc2ncnn12)c3ccc(F)cc3F
OpenEye OEToolkits 3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)NC(CC(=O)O)c3ccc(cc3F)F
OpenEye OEToolkits 3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)N[C@H](CC(=O)O)c3ccc(cc3F)F
ACDLabs 14.52	Fc1ccc(c(F)c1)C(CC(=O)O)NC(=O)c1cccc2ncnn12

Name:

(3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid

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).