BioLiP

PDB

BioLiP

PDB CCD ID:

A1BL6

Number of entries in BioLiP:

Chemical formula:

C19 H14 F3 N3 O3 S

InChI:

InChI=1S/C19H14F3N3O3S/c20-19(21,22)11-6-8-13(9-7-11)23-17(28)16-14(10-15(26)27)25-18(29-16)24-12-4-2-1-3-5-12/h1-9H,10H2,(H,23,28)(H,24,25)(H,26,27)

InChIKey:

JBIGLZIDGUEFSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Nc2nc(c(s2)C(=O)Nc3ccc(cc3)C(F)(F)F)CC(=O)O
ACDLabs 14.52	FC(F)(F)c1ccc(cc1)NC(=O)c1sc(Nc2ccccc2)nc1CC(=O)O
CACTVS 3.385	OC(=O)Cc1nc(Nc2ccccc2)sc1C(=O)Nc3ccc(cc3)C(F)(F)F

Name:

(2-anilino-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic 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).