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BioLiP

PDB CCD ID: O28
Number of entries in BioLiP: 1
Chemical formula: C19 H21 F3 N4 O2 S
InChI: InChI=1S/C19H21F3N4O2S/c20-19(21,22)16-10-5-1-3-7-12(10)26(25-16)9-14(27)24-18-15(17(23)28)11-6-2-4-8-13(11)29-18/h1-9H2,(H2,23,28)(H,24,27)
InChIKey: HEUYOAFFVFTPOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N)C(F)(F)F)C1
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)N)CCCC4
CACTVS 3.370NC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
Name:2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChEMBL: CHEMBL1234890
ZINC: ZINC000000869801
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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