SEQ2FUN

BioLiP

PDB CCD ID: 09R
Number of entries in BioLiP: 120
Chemical formula: C10 H14 Br N3
InChI: InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
InChIKey: JRNYLCIPPWHNEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(ncc1N2CCCNCC2)Br
ACDLabs 12.01Brc1ncc(cc1)N2CCCNCC2
CACTVS 3.370Brc1ccc(cn1)N2CCCNCC2
Name:1-(6-bromopyridin-3-yl)-1,4-diazepane
ChEMBL: CHEMBL306387
ZINC: ZINC000000023623
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).