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BioLiP

PDB CCD ID: 8V6
Number of entries in BioLiP: 3
Chemical formula: C25 H30 O4
InChI: InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1
InChIKey: WPPIXXDTHHCJMC-CRNWAGJPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C#CCO[C@H]2CC([C@](C(=C2)C)(/C=C/C(=C\C(=O)O)/C)O)(C)C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C#CCOC2CC(C(C(=C2)C)(C=CC(=CC(=O)O)C)O)(C)C
CACTVS 3.385Cc1ccc(cc1)C#CCO[C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(O)=O)C(=C2)C
Name:(2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
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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