SEQ2FUN

BioLiP

PDB CCD ID: LKL
Number of entries in BioLiP: 1
Chemical formula: C8 H10 Cl F N2 O
InChI: InChI=1S/C8H10ClFN2O/c1-12(2-3-13)8-7(10)4-6(9)5-11-8/h4-5,13H,2-3H2,1H3
InChIKey: WBIQOAOWXPGYEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cc(Cl)cnc1N(C)CCO
OpenEye OEToolkits 2.0.7CN(CCO)c1c(cc(cn1)Cl)F
CACTVS 3.385CN(CCO)c1ncc(Cl)cc1F
Name:2-[(5-chloro-3-fluoropyridin-2-yl)(methyl)amino]ethan-1-ol
ChEMBL: CHEMBL4965335
ZINC: ZINC000086711404
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).