BioLiP

PDB

BioLiP

PDB CCD ID:

4GE

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O3

InChI:

InChI=1S/C19H16ClN3O3/c1-23(11-12-6-3-2-4-7-12)18(24)15-16(19(25)26)22-17(21-15)13-8-5-9-14(20)10-13/h2-10H,11H2,1H3,(H,21,22)(H,25,26)

InChIKey:

BSLQMHNPFUHRKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CN(Cc1ccccc1)C(=O)c2[nH]c(nc2C(O)=O)c3cccc(Cl)c3
OpenEye OEToolkits 1.6.1	CN(Cc1ccccc1)C(=O)c2c(nc([nH]2)c3cccc(c3)Cl)C(=O)O
ACDLabs 10.04	Clc1cccc(c1)c2nc(c(n2)C(=O)N(Cc3ccccc3)C)C(=O)O

Name:

5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID

ChEMBL:

CHEMBL1230288

ZINC:

ZINC000058631435

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).