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BioLiP

PDB CCD ID: U4I
Number of entries in BioLiP: 4
Chemical formula: C19 H21 F2 N3 O4 S
InChI: InChI=1S/C19H21F2N3O4S/c1-12-7-14(19(20)21)9-17(8-12)29(27,28)24(3)11-18(26)23-16-6-4-5-15(10-16)22-13(2)25/h4-10,19H,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKey: MYNNHYIXRANCAX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c2cc(C)cc(c2)C(F)F
ACDLabs 12.01O=S(=O)(N(C)CC(=O)Nc1cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)S(=O)(=O)N(C)CC(=O)Nc2cccc(c2)NC(=O)C)C(F)F
Name:N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide
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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