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- ChemComp-6AS: (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6AS
NameName: (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

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Chemical information

Composition
Formula: C21H32O4S / Number of atoms: 58 / Formula weight: 380.541 / Formal charge: 0
Others

3wg8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6AS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WG8
History
Create componentAug 8, 2013
Initial releaseMay 7, 2014
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)\C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C
CACTVS 3.385CCCCCCSC1=C(C)[C](O)(C=CC(C)=CC(O)=O)C(C)(C)CC1=O
OpenEye OEToolkits 1.7.6CCCCCCSC1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)C

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SMILES CANONICAL

CACTVS 3.385CCCCCCSC1=C(C)[C@](O)(\C=C\C(C)=C/C(O)=O)C(C)(C)CC1=O
OpenEye OEToolkits 1.7.6CCCCCCSC1=C([C@@](C(CC1=O)(C)C)(/C=C/C(=C\C(=O)O)/C)O)C

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InChI

InChI 1.03InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1

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InChIKey

InChI 1.03AOFXVHRNNSAVEA-IHZHKDPYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
OpenEye OEToolkits 1.7.6(2Z,4E)-5-[(1S)-3-hexylsulfanyl-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid

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PDB entries

Showing all 1 items

PDB-3wg8:
Crystal structure of the abscisic acid receptor PYR1 in complex with an antagonist AS6

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