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BioLiP

PDB CCD ID: ED0
Number of entries in BioLiP: 2
Chemical formula: C16 H12 F3 N3
InChI: InChI=1S/C16H12F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-7,21H,8-9H2
InChIKey: CLAZWTDTANKWLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(F)(F)F)Nc2cccc3c2CN(C3)C#N
ACDLabs 12.01FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N
CACTVS 3.385FC(F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N
Name:4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
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)(download the PDF file).
  • 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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