BioLiP

PDB

BioLiP

PDB CCD ID:

3G4

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N3 O3 S

InChI:

InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)

InChIKey:

JNWQLOFSMUGRNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl
ACDLabs 10.04	O=S(=O)(Nc1nc(ccc1)CC(=O)N(CC)CC)c2cccc(Cl)c2C
CACTVS 3.341	CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1

Name:

2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide

ChEMBL:

CHEMBL495597

DrugBank:

DB07056

ZINC:

ZINC000034660905

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).