BioLiP

PDB

BioLiP

PDB CCD ID:

H20

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N O2

InChI:

InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)

InChIKey:

OQCFORGSZJSAEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3
ACDLabs 10.04	Clc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)C(C)C)c3
CACTVS 3.341	CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O

Name:

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

ChEMBL:

CHEMBL190170

DrugBank:

DB07871

ZINC:

ZINC000018518455

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).