BioLiP

PDB

BioLiP

PDB CCD ID:

20G

Number of entries in BioLiP:

Chemical formula:

C17 H22 Cl2 N2 O3 S

InChI:

InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)

InChIKey:

ZPXCEHMKUTXHRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl
OpenEye OEToolkits 1.7.6	c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS
CACTVS 3.385	SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl

Name:

N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide

ChEMBL:

CHEMBL4303198

ZINC:

ZINC000098208070

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).