BioLiP

PDB

BioLiP

PDB CCD ID:

KN9

Number of entries in BioLiP:

Chemical formula:

C26 H29 Cl N2 O4 S

InChI:

InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+

InChIKey:

LLLQTDSSHZREGW-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C/C=C/c1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)C\C=C\c3ccc(Cl)cc3
ACDLabs 12.01	CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)C\C=C\c3ccc(cc3)Cl
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	CN(CC=Cc1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC

Name:

N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide;
N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide

ChEMBL:

CHEMBL155333

ZINC:

ZINC000053246208

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).