SEQ2FUN

BioLiP

PDB CCD ID: 09O
Number of entries in BioLiP: 15
Chemical formula: C10 H15 N3
InChI: InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(cnc1)N2CCCNCC2
ACDLabs 12.01n1cc(ccc1)N2CCCNCC2
CACTVS 3.370C1CNCCN(C1)c2cccnc2
Name:1-(pyridin-3-yl)-1,4-diazepane
ChEMBL: CHEMBL71085
ZINC: ZINC000013704061
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).