BioLiP

PDB

BioLiP

PDB CCD ID:

ORM

Number of entries in BioLiP:

Chemical formula:

C11 H14 Cl2 N2 O3 S

InChI:

InChI=1S/C11H14Cl2N2O3S/c1-7(2)15-19(17,18)10-5-8(3-4-9(10)13)14-11(16)6-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)

InChIKey:

KNMHYCCVNWINHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)NS(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl
CACTVS 3.385	CC(C)N[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
ACDLabs 12.01	C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)NC(C)C)=O)Cl

Name:

2-chloro-N-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide

ChEMBL:

CHEMBL4454026

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).