SEQ2FUN

BioLiP

PDB CCD ID: XM6
Number of entries in BioLiP: 3
Chemical formula: C17 H14 F N3 O
InChI: InChI=1S/C17H14FN3O/c18-13-7-6-12(16(22)10-13)11-21-17-14(4-3-9-20-17)15-5-1-2-8-19-15/h1-10,22H,11H2,(H,20,21)
InChIKey: FIQJLLWADQSRDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3ccccn3
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cccnc2NCc3ccc(cc3O)F
ACDLabs 12.01Fc1ccc(CNc2ncccc2c2ccccn2)c(O)c1
Name:2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
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).