BioLiP

PDB

BioLiP

PDB CCD ID:

K58

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O3

InChI:

InChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)/t13-/m1/s1

InChIKey:

ONVWOXXFKHGWTI-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@H](c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3
CACTVS 3.385	C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.7	CC(c1ccc(cc1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3

Name:

4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid

ChEMBL:

CHEMBL4435368

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).