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BioLiP

PDB CCD ID: E65
Number of entries in BioLiP: 1
Chemical formula: C14 H15 N3 O3 S2
InChI: InChI=1S/C14H15N3O3S2/c1-9-7-10(2)17-14(16-9)21-8-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20)
InChIKey: HSMLEDGQPDVPFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)n1
OpenEye OEToolkits 1.7.2Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)(=O)N)C
ACDLabs 12.01O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n1)C)C)cc2
Name:4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
ChEMBL: CHEMBL2010998
ZINC: ZINC000084616161
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).
  • 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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