BioLiP

PDB

BioLiP

PDB CCD ID:

XX0

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl2 N2 O4 S

InChI:

InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)

InChIKey:

DGQBLXIZLVFBCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC2)Cl
CACTVS 3.385	ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2

Name:

2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide

ChEMBL:

CHEMBL4445668

ZINC:

ZINC000003885263

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).