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BioLiP

PDB CCD ID: OI5
Number of entries in BioLiP: 1
Chemical formula: C24 H36 O2
InChI: InChI=1S/C24H36O2/c1-6-9-21-12-8-13-22(23(21)15-14-18(2)3)16-19(4)10-7-11-20(5)17-24(25)26/h7,10-11,16-18H,6,8-9,12-15H2,1-5H3,(H,25,26)/b11-7+,19-10-,20-17+,22-16+
InChIKey: AFPIKPIXJYHWHZ-JALBNXGMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1=C(C(=CC(=CC=CC(=CC(=O)O)C)C)CCC1)CCC(C)C
CACTVS 3.385CCCC1=C(CCC(C)C)/C(CCC1)=C/C(C)=C\C=C\C(C)=C\C(O)=O
ACDLabs 12.01CCCC=1CCC\C(=C/C(/C)=C\C=C\C(\C)=C\C(=O)O)C=1CCC(C)C
OpenEye OEToolkits 2.0.7CCCC1=C(/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC1)CCC(C)C
CACTVS 3.385CCCC1=C(CCC(C)C)C(CCC1)=CC(C)=CC=CC(C)=CC(O)=O
Name:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
ChEMBL: CHEMBL5200645
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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