BioLiP

PDB

BioLiP

PDB CCD ID:

C3I

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O3

InChI:

InChI=1S/C22H26N2O3/c1-24(16-20(25)23-18-10-12-19(27-2)13-11-18)21(26)22(14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,23,25)

InChIKey:

DKCHMKRLQSFONS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(NC(=O)CN(C)C(=O)C2(CCCC2)c3ccccc3)cc1
ACDLabs 12.01	O=C(N(C)CC(=O)Nc1ccc(OC)cc1)C1(CCCC1)c1ccccc1
OpenEye OEToolkits 2.0.7	CN(CC(=O)Nc1ccc(cc1)OC)C(=O)C2(CCCC2)c3ccccc3

Name:

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide

ChEMBL:

CHEMBL1700017

ZINC:

ZINC000006875418

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).