SEQ2FUN

BioLiP

PDB CCD ID: XMR
Number of entries in BioLiP: 4
Chemical formula: C15 H12 F N3 O2
InChI: InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)6-11)7-18-15-12(2-1-5-17-15)13-8-21-9-19-13/h1-6,8-9,20H,7H2,(H,17,18)
InChIKey: AIPASLMZJHFYBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(nc1)NCc2ccc(cc2O)F)c3cocn3
ACDLabs 12.01Fc1ccc(CNc2ncccc2c2cocn2)c(O)c1
CACTVS 3.385Oc1cc(F)ccc1CNc2ncccc2c3cocn3
Name:5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
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).