SEQ2FUN

BioLiP

PDB CCD ID: A1II3
Number of entries in BioLiP: 2
Chemical formula: C13 H13 Br N2 O
InChI: InChI=1S/C13H13BrN2O/c14-12-4-11(6-15-8-12)7-16-13-3-1-2-10(5-13)9-17/h1-6,8,16-17H,7,9H2
InChIKey: ZSRUKYFBDGVFQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NCc2cc(cnc2)Br)CO
CACTVS 3.385OCc1cccc(NCc2cncc(Br)c2)c1
Name:[3-[(5-bromanylpyridin-3-yl)methylamino]phenyl]methanol
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).