BioLiP

PDB

BioLiP

PDB CCD ID:

AJ6

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl N2 O

InChI:

InChI=1S/C16H13ClN2O/c1-9-6-16(20)19-15-7-10(2-4-12(9)15)13-5-3-11(18)8-14(13)17/h2-8H,18H2,1H3,(H,19,20)

InChIKey:

IQDLYUBWYUECEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC1=CC(=O)Nc2cc(ccc12)c3ccc(N)cc3Cl
OpenEye OEToolkits 1.7.6	CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N
ACDLabs 12.01	Clc3cc(N)ccc3c1ccc2c(c1)NC(=O)C=C2C

Name:

7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one

ChEMBL:

CHEMBL2381636

ZINC:

ZINC000095921061

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).