SEQ2FUN

BioLiP

PDB CCD ID: 1FD
Number of entries in BioLiP: 1
Chemical formula: C8 H8 F3 N O
InChI: InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
InChIKey: DBGROTRFYBSUTR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)CN
OpenEye OEToolkits 1.7.6c1cc(ccc1CN)OC(F)(F)F
CACTVS 3.370NCc1ccc(OC(F)(F)F)cc1
Name:1-[4-(trifluoromethoxy)phenyl]methanamine
ChEMBL: CHEMBL216733
ZINC: ZINC000004262263
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).