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BioLiP

PDB CCD ID: VCO
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O2
InChI: InChI=1S/C11H16N2O2/c1-2-15-11(14)9(8-12)10-6-4-3-5-7-13-10/h13H,2-7H2,1H3/b10-9-
InChIKey: OIIXRHZKCPKQIV-KTKRTIGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)/C(C#N)=C1/CCCCCN1
CACTVS 3.385CCOC(=O)C(C#N)=C1CCCCCN1
ACDLabs 12.01O=C(OCC)C(\C#N)=C1\CCCCCN1
OpenEye OEToolkits 2.0.7CCOC(=O)C(=C1CCCCCN1)C#N
OpenEye OEToolkits 2.0.7CCOC(=O)/C(=C\1/CCCCCN1)/C#N
Name:ethyl (2Z)-(azepan-2-ylidene)(cyano)acetate
ZINC: ZINC000100206697
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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