BioLiP

PDB

BioLiP

PDB CCD ID:

H12

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N O2

InChI:

InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)

InChIKey:

BNZHKKGOSYAQSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCC1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O
ACDLabs 10.04	Clc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)CCC)c3
OpenEye OEToolkits 1.5.0	CCCC1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3

Name:

6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE

ChEMBL:

CHEMBL187718

DrugBank:

DB07867

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).