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BioLiP

PDB CCD ID: I2G
Number of entries in BioLiP: 3
Chemical formula: C12 H20 O2
InChI: InChI=1S/C12H20O2/c1-4-5-6-10(2)9-11(3)7-8-12(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+,11-9+/t10-/m0/s1
InChIKey: DZXNZBWYVLLUAX-IVONAZQTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[CH](C)C=C(C)C=CC(O)=O
OpenEye OEToolkits 2.0.7CCCC[C@H](C)/C=C(\C)/C=C/C(=O)O
OpenEye OEToolkits 2.0.7CCCCC(C)C=C(C)C=CC(=O)O
CACTVS 3.385CCCC[C@H](C)\C=C(C)\C=C\C(O)=O
Name:(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
ChEMBL: CHEMBL4454078
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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