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BioLiP

PDB CCD ID: 8SR
Number of entries in BioLiP: 6
Chemical formula: C16 H17 F3 N4 O2 S
InChI: InChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)
InChIKey: PHLXSNIEQIKENK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F
CACTVS 3.385Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F
Name:2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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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