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- ChemComp-3ON: (3R)-3-HYDROXY-8'-APOCAROTENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ON
NameName: (3R)-3-hydroxy-8'-apocarotenol
Synonyms: (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL

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Chemical information

Composition
Formula: C30H42O2 / Number of atoms: 74 / Formula weight: 434.653 / Formal charge: 0
Others

2biw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ON / Ideal coordinates details: not provided / Model coordinates PDB-ID: 2BIW
History
Create componentJan 26, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04OC1CC(=C(\C=C\C(=C\C=C\C(=C/C=C/C=C(\C=C\C=C(/C)CO)C)C)C)C(C)(C)C1)C
CACTVS 3.341CC(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CO)C)C

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SMILES CANONICAL

CACTVS 3.341C\C(CO)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(C[C@@H](C1)O)(C)C)\C=C\C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(/C)\CO)\C)\C

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InChI

InChI 1.03InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1

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InChIKey

InChI 1.03FNAJVVMDXCOSFY-VFGOXHQXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
OpenEye OEToolkits 1.5.0(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-heptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

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PDB entries

Showing all 1 items

PDB-2biw:
Crystal structure of apocarotenoid cleavage oxygenase from Synechocystis, native enzyme

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