SEQ2FUN

BioLiP

PDB CCD ID: 51R
Number of entries in BioLiP: 2
Chemical formula: C7 H6 F3 N
InChI: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cccc(c1)C(F)(F)F
ACDLabs 12.01c1ccc(cc1C(F)(F)F)N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)N)C(F)(F)F
Name:3-(trifluoromethyl)aniline
ChEMBL: CHEMBL1162293
ZINC: ZINC000006535059
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).