BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWX

Number of entries in BioLiP:

Chemical formula:

C19 H26 Cl2 N2 O

InChI:

InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1

InChIKey:

VQLPLYSROCPWFF-QZTJIDSGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
CACTVS 3.385	CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7	CN(C1CCCCC1N2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
CACTVS 3.385	CN([CH]1CCCC[CH]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3

Name:

2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(1~{R},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ethanamide;
U-50488H

ChEMBL:

CHEMBL441765

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).