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BioLiP

PDB CCD ID: X3F
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O2
InChI: InChI=1S/C14H17N3O2/c1-2-13(18)14-12(5-4-11(10-15)16-14)17-6-3-8-19-9-7-17/h4-5H,2-3,6-9H2,1H3
InChIKey: QAYKYSCIOWYYNH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)c1c(ccc(n1)C#N)N2CCCOCC2
CACTVS 3.385CCC(=O)c1nc(ccc1N2CCCOCC2)C#N
ACDLabs 12.01CCC(=O)c1nc(C#N)ccc1N1CCCOCC1
Name:5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile
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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