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BioLiP

PDB CCD ID: 3T2
Number of entries in BioLiP: 1
Chemical formula: C24 H36 O2
InChI: InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
InChIKey: FMJPOOLCNCUSEB-QBSSGBIUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
CACTVS 3.385CC(C)CCC\1=C(CCCC\1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)C
OpenEye OEToolkits 1.7.6CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C(C)C
CACTVS 3.385CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C(C)C
Name:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
ChEMBL: CHEMBL3622724
ZINC: ZINC000263620426
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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