BioLiP

PDB

BioLiP

PDB CCD ID:

NJQ

Number of entries in BioLiP:

Chemical formula:

C27 H28 N2 O3

InChI:

InChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32)

InChIKey:

QBZUPKMHCWADDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
ACDLabs 12.01	O=C(O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4
OpenEye OEToolkits 1.7.0	c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O

Name:

3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid

ChEMBL:

CHEMBL1213019

ZINC:

ZINC000013165420

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).