BioLiP

PDB

BioLiP

PDB CCD ID:

P21

Number of entries in BioLiP:

Chemical formula:

C24 H31 Cl N2 O2

InChI:

InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1

InChIKey:

OOUGHDJEJNMXSV-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COCCCN([C@H]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3
ACDLabs 10.04	Clc1ccc(cc1)C(=O)N(C3CCCN(CCc2ccccc2)C3)CCCOC
OpenEye OEToolkits 1.5.0	COCCCN(C1CCCN(C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl
OpenEye OEToolkits 1.5.0	COCCCN([C@H]1CCC[N@](C1)CCc2ccccc2)C(=O)c3ccc(cc3)Cl
CACTVS 3.341	COCCCN([CH]1CCCN(CCc2ccccc2)C1)C(=O)c3ccc(Cl)cc3

Name:

4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

DrugBank:

DB08344

ZINC:

ZINC000016052597

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).