SEQ2FUN

BioLiP

PDB CCD ID: 09S
Number of entries in BioLiP: 40
Chemical formula: C12 H18 Br N3 O
InChI: InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
InChIKey: UGNNTIXQGYYUAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1ncc(cc1OCC)N2CCCNCC2
CACTVS 3.370
OpenEye OEToolkits 1.7.2		CCOc1cc(cnc1Br)N2CCCNCC2
Name:1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
ChEMBL: CHEMBL72433
ZINC: ZINC000013703975
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).