BioLiP

PDB

BioLiP

PDB CCD ID:

3SX

Number of entries in BioLiP:

Chemical formula:

C24 H33 N3 O3 S

InChI:

InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3

InChIKey:

CYRKYCCPWKLCDV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(=O)C)S(=O)(=O)Cc3ccccc3
ACDLabs 12.01	O=C(N3CCN(c1ccc(cc1)CN(CC(C)C)S(=O)(=O)Cc2ccccc2)CC3)C
CACTVS 3.385	CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)Cc3ccccc3

Name:

N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

ChEMBL:

CHEMBL3317833

ZINC:

ZINC000222072750

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).