BioLiP

PDB

BioLiP

PDB CCD ID:

4IH

Number of entries in BioLiP:

Chemical formula:

C17 H21 Cl N2 O2 S

InChI:

InChI=1S/C17H21ClN2O2S/c1-23(21,22)20-11-5-10-19-13-14-8-9-16(17(18)12-14)15-6-3-2-4-7-15/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3

InChIKey:

LUZVYKGXPCFBGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.6	CS(=O)(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2

Name:

~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide

ChEMBL:

CHEMBL4117684

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).