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BioLiP Library

PDB CCD ID: 58X
Number of entries in BioLiP: 2
Chemical formula: C10 H16 O2
InChI: InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
InChIKey: ZHYZQXUYZJNEHD-VQHVLOKHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(=[C@H]CCC(=[C@H]C(O)=O)C)C
OpenEye OEToolkits 1.9.2CC(=CCC/C(=C/C(=O)O)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CC(O)=O
OpenEye OEToolkits 1.9.2CC(=CCCC(=CC(=O)O)C)C
CACTVS 3.385CC(C)=CCC\C(C)=C\C(O)=O
Name:(2E)-3,7-dimethylocta-2,6-dienoic acid
ChEMBL: CHEMBL170190
ZINC: ZINC000001758085
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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