BioLiP

PDB

BioLiP

PDB CCD ID:

SBN

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O2 S

InChI:

InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3

InChIKey:

SWGDXLAZBZDUBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C
CACTVS 3.341	Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N
ACDLabs 10.04	N#Cc1c(cccc1N)S(=O)(=O)c2cc(cc(c2)C)C

Name:

2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE

ChEMBL:

CHEMBL299001

DrugBank:

DB08528

ZINC:

ZINC000000006471

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).