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BioLiP

PDB CCD ID: 9DH
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N3 O3 S
InChI: InChI=1S/C15H17N3O3S/c1-18(13-5-3-2-4-6-13)11-15(19)17-12-7-9-14(10-8-12)22(16,20)21/h2-10H,11H2,1H3,(H,17,19)(H2,16,20,21)
InChIKey: MQSDUMCFPHSRSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc2
OpenEye OEToolkits 2.0.6CN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N)c2ccccc2
Name:2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
ChEMBL: CHEMBL1325849
ZINC: ZINC000003335725
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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