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- ChemComp-7AB: (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7AB
NameName: (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde

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Chemical information

Composition
Formula: C21H28O / Number of atoms: 50 / Formula weight: 296.446 / Formal charge: 0
Others

5te5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7AB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TE5
History
Create componentFeb 16, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify formulaSep 27, 2016
External linksUniChem / ChemSpider / Nikkaji / 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

ACDLabs 12.01C\1CC(C=CC/1=C(\C=C\C=2C(C)(CCCC=2C)C)C)=[C@H]C=O
CACTVS 3.385CC1=C(C=CC(C)=C2CCC(=CC=O)C=C2)C(C)(C)CCC1
OpenEye OEToolkits 2.0.6CC1=C(C(CCC1)(C)C)C=CC(=C2CCC(=CC=O)C=C2)C

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SMILES CANONICAL

CACTVS 3.385CC1=C(\C=C\C(C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1
OpenEye OEToolkits 2.0.6CC1=C(C(CCC1)(C)C)/C=C/C(=C/2\CC/C(=C\C=O)/C=C2)/C

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InChI

InChI 1.03InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-

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InChIKey

InChI 1.03QLEXUFWJSPRFOP-LCYNHIKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
OpenEye OEToolkits 2.0.6(2~{E})-2-[(4~{E})-4-[(~{E})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]ethanal

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PDB entries

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PDB-5te5:
Crystal structure of Bos taurus opsin regenerated with 6-carbon ring retinal chromophore

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