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BioLiP

PDB CCD ID: EGK
Number of entries in BioLiP: 1
Chemical formula: C16 H18 F3 N3
InChI: InChI=1S/C16H18F3N3/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/h1-2,5-6,11-12,14,21H,3-4,7-9H2/t11-,12+,14-/m1/s1
InChIKey: BAWNDWQWOFOQKR-MBNYWOFBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(F)(F)F)NC2CCCC3C2CN(C3)C#N
CACTVS 3.385FC(F)(F)c1ccccc1N[CH]2CCC[CH]3CN(C[CH]23)C#N
ACDLabs 12.01FC(F)(F)c1ccccc1NC1CCCC2CN(CC21)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(F)(F)F)N[C@@H]2CCC[C@H]3[C@@H]2CN(C3)C#N
CACTVS 3.385FC(F)(F)c1ccccc1N[C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N
Name:(3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-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).
  • 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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