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- ChemComp-8V6: (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8V6
NameName: (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

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Chemical information

Composition
Formula: C25H30O4 / Number of atoms: 59 / Formula weight: 394.503 / Formal charge: 0
Others

5ygv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8V6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YGV
History
Create componentOct 3, 2017
Initial releaseApr 18, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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#CCOC2CC(C(C(=C2)C)(C=CC(=CC(=O)O)C)O)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)C#CCO[C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WPPIXXDTHHCJMC-CRNWAGJPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{Z},4~{E})-3-methyl-5-[(1~{S},4~{S})-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid

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PDB entries

Showing all 1 items

PDB-5ygv:
Crystal structure of the abscisic acid receptor PYR1 in complex with an antagonist

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