BioLiP

PDB

BioLiP

PDB CCD ID:

O3R

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl2 N3 O2 S

InChI:

InChI=1S/C13H13Cl2N3O2S/c1-18(8-9-2-4-11(14)12(15)6-9)13-5-3-10(7-17-13)21(16,19)20/h2-7H,8H2,1H3,(H2,16,19,20)

InChIKey:

UMTNBAIWJVAAGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(Cc1ccc(Cl)c(Cl)c1)c1ccc(cn1)S(N)(=O)=O
OpenEye OEToolkits 2.0.7	CN(Cc1ccc(c(c1)Cl)Cl)c2ccc(cn2)S(=O)(=O)N
CACTVS 3.385	CN(Cc1ccc(Cl)c(Cl)c1)c2ccc(cn2)[S](N)(=O)=O

Name:

6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide

ZINC:

ZINC000022500667

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).