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BioLiP

PDB CCD ID: CTV
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N
InChI: InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7-
InChIKey: HLCSDJLATUNSSI-YFHOEESVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(=CCC/C(=C\C#N)/C)C
OpenEye OEToolkits 1.7.2CC(=CCCC(=CC#N)C)C
CACTVS 3.370CC(C)=CCCC(C)=CC#N
ACDLabs 12.01N#C\C=C(/CC/C=C(/C)C)C
CACTVS 3.370CC(C)=CCC\C(C)=C/C#N
Name:(2Z)-3,7-dimethylocta-2,6-dienenitrile;
citralva
ChEMBL: CHEMBL3188973
ZINC: ZINC000005290886
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)(download the PDF file).
  • 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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