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BioLiP

PDB CCD ID: T5R
Number of entries in BioLiP: 1
Chemical formula: C23 H18 F3 N O4 S
InChI: InChI=1S/C23H18F3NO4S/c24-23(25,26)15-7-4-13(5-8-15)11-27-16-10-14(6-9-19(16)32-12-20(27)30)22(31)21-17(28)2-1-3-18(21)29/h4-10,28H,1-3,11-12H2
InChIKey: JAWDWPMQSRZCPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CCCC4=O)O)C(F)(F)F
CACTVS 3.385OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2
Name:6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
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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