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BioLiP

PDB CCD ID: A1II2
Number of entries in BioLiP: 2
Chemical formula: C13 H14 Br N3
InChI: InChI=1S/C13H14BrN3/c14-12-5-11(8-17-9-12)7-16-6-10-1-3-13(15)4-2-10/h1-5,8-9,16H,6-7,15H2
InChIKey: XYXFWJIPNFLQRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNCc2cc(cnc2)Br)N
CACTVS 3.385Nc1ccc(CNCc2cncc(Br)c2)cc1
Name:4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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