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BioLiP

PDB CCD ID: 1O8
Number of entries in BioLiP: 1
Chemical formula: C20 H22 O2
InChI: InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(/C=C/C=C(C)\C=C1/CCCc2ccccc12)=C\C(O)=O
OpenEye OEToolkits 1.7.6CC(=CC(=O)O)C=CC=C(C)C=C1CCCc2c1cccc2
CACTVS 3.370CC(C=CC=C(C)C=C1CCCc2ccccc12)=CC(O)=O
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C2/c1ccccc1CCC2)C)C
OpenEye OEToolkits 1.7.6C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCc2c1cccc2
Name:(2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid
ChEMBL: CHEMBL3098771
DrugBank: DB12316
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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