BioLiP

PDB

BioLiP

PDB CCD ID:

5LP

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl N3 O3

InChI:

InChI=1S/C15H14ClN3O3/c1-8-2-4-10(14(20)21)13(6-8)19-15(22)18-12-5-3-9(16)7-11(12)17/h2-7H,17H2,1H3,(H,20,21)(H2,18,19,22)

InChIKey:

OVROHYZIQZOIGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)Cl)C(=O)O
CACTVS 3.385	Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1

Name:

2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid

ZINC:

ZINC000584904830

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).