BioLiP

PDB

BioLiP

PDB CCD ID:

TSJ

Number of entries in BioLiP:

Chemical formula:

C20 H16 F3 N3 O3

InChI:

InChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)

InChIKey:

MLGFDWKUOYDRDY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cc(cc(c1)C)c2cc(nn2)NC(=O)c3c(cc(cc3)C(=O)O)C
OpenEye OEToolkits 1.9.2	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(=O)O
CACTVS 3.385	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(O)=O

Name:

3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid

ChEMBL:

CHEMBL3986668

ZINC:

ZINC000230586492

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).