SEQ2FUN

BioLiP

PDB CCD ID: EI6
Number of entries in BioLiP: 2
Chemical formula: C18 H23 F3 N2 O
InChI: InChI=1S/C18H23F3N2O/c1-2-17(24)23-10-12-4-3-5-16(15(12)11-23)22-14-8-6-13(7-9-14)18(19,20)21/h6-9,12,15-16,22H,2-5,10-11H2,1H3/t12-,15+,16+/m0/s1
InChIKey: WFSBYNJETGPBOH-APHBMKBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(=O)N1C[C@@H]2CCC[C@H]([C@@H]2C1)Nc3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CC2CCCC(C2C1)Nc3ccc(cc3)C(F)(F)F
CACTVS 3.385CCC(=O)N1C[C@@H]2CCC[C@@H](Nc3ccc(cc3)C(F)(F)F)[C@@H]2C1
CACTVS 3.385CCC(=O)N1C[CH]2CCC[CH](Nc3ccc(cc3)C(F)(F)F)[CH]2C1
ACDLabs 14.52FC(F)(F)c1ccc(cc1)NC1CCCC2CN(CC21)C(=O)CC
Name:1-{(3aS,4R,7aR)-4-[4-(trifluoromethyl)anilino]octahydro-2H-isoindol-2-yl}propan-1-one;
1-{(3aS,4R,7aR)-4-[4-(trifluoromethyl)anilino]octahydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).