BioLiP

PDB

BioLiP

PDB CCD ID:

5MJ

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N2 O3

InChI:

InChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)

InChIKey:

VZTVTSICPINUNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC
CACTVS 3.385	COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1

Name:

3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide

ChEMBL:

CHEMBL5194033

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).