SEQ2FUN

BioLiP

PDB CCD ID: W15
Number of entries in BioLiP: 1
Chemical formula: C8 H9 Cl F N
InChI: InChI=1S/C8H9ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2
InChIKey: NNEMMAAHBKHXLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(F)c1CCN
CACTVS 3.385NCCc1c(F)cccc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)CCN)F
Name:2-(2-chloro-6-fluorophenyl)ethan-1-amine
ChEMBL: CHEMBL452901
ZINC: ZINC000002510232
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).