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BioLiP

PDB CCD ID: UJC
Number of entries in BioLiP: 1
Chemical formula: C25 H19 F4 N3 O3
InChI: InChI=1S/C25H19F4N3O3/c1-12-5-3-4-6-17(12)21-20-18(24(35)32-21)9-14(22(33)30-2)10-19(20)31-23(34)13-7-15(25(27,28)29)11-16(26)8-13/h3-11,21H,1-2H3,(H,30,33)(H,31,34)(H,32,35)/t21-/m0/s1
InChIKey: CIGJKSFOADUAIC-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1[C@H]2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)C(=O)NC)C(=O)N2
ACDLabs 12.01FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cc2C(=O)NC(c21)c1ccccc1C)C(=O)NC
CACTVS 3.385CNC(=O)c1cc(NC(=O)c2cc(F)cc(c2)C(F)(F)F)c3[CH](NC(=O)c3c1)c4ccccc4C
OpenEye OEToolkits 2.0.7Cc1ccccc1C2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)C(=O)NC)C(=O)N2
CACTVS 3.385CNC(=O)c1cc(NC(=O)c2cc(F)cc(c2)C(F)(F)F)c3[C@@H](NC(=O)c3c1)c4ccccc4C
Name:(1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-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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