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BioLiP

PDB CCD ID: SBN
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C
CACTVS 3.341Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N
ACDLabs 10.04N#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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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