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- ChemComp-9BU: (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9BU
NameName: (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate

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Chemical information

Composition
Formula: C22H29ClO5 / Number of atoms: 57 / Formula weight: 408.916 / Formal charge: 0
Others

5zfa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9BU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZFA
History
Create componentMar 8, 2018
Initial releaseSep 26, 2018
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 12.01CC(C)C(=O)OC[C@H]=C(C)CC\C(=C\Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
CACTVS 3.385CC(C)C(=O)OCC=C(C)CCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC(=CCOC(=O)C(C)C)C)O)C=O

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)OC\C=C(/C)CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C(=C/COC(=O)C(C)C)/C)O)C=O

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InChI

InChI 1.03InChI=1S/C22H29ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h8,10,12-13,25-26H,6-7,9,11H2,1-5H3/b14-8+,15-10+

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InChIKey

InChI 1.03CDSDGHDLPGSGAB-UYSZGSBFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
OpenEye OEToolkits 2.0.6[(2~{E},6~{E})-8-[3-chloranyl-5-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-3,6-dimethyl-octa-2,6-dienyl] 2-methylpropanoate

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PDB entries

Showing all 1 items

PDB-5zfa:
Structure of human dihydroorotate dehydrogenase in complex with 287-12-OCOiPr

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