SEQ2FUN

BioLiP

PDB CCD ID: NTG
Number of entries in BioLiP: 6
Chemical formula: C11 H13 N3 O
InChI: InChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2
InChIKey: QPJKHSFVBDONPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ncc1N2CCCOCC2)C#N
CACTVS 3.385N#Cc1ccc(cn1)N2CCCOCC2
ACDLabs 12.01N#Cc2ncc(N1CCCOCC1)cc2
Name:5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
ChEMBL: CHEMBL4901185
ZINC: ZINC000097227385
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).