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- ChemComp-3H1: 3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3H1
NameName: 3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde
Synonyms: ASCOCHLORIN

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Chemical information

Composition
Formula: C23H29ClO4 / Number of atoms: 57 / Formula weight: 404.927 / Formal charge: 0
Others

3h1l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3H1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H1L
History
Create componentApr 13, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=Cc1c(O)c(c(O)c(Cl)c1C)C/C=C(/C=C/C2(C)C(C(=O)CCC2C)C)C
CACTVS 3.341C[CH]1CCC(=O)[CH](C)[C]1(C)C=CC(C)=CCc2c(O)c(Cl)c(C)c(C=O)c2O
OpenEye OEToolkits 1.5.0Cc1c(c(c(c(c1Cl)O)CC=C(C)C=CC2(C(CCC(=O)C2C)C)C)O)C=O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O
OpenEye OEToolkits 1.5.0Cc1c(c(c(c(c1Cl)O)C\C=C(/C)\C=C\[C@]2([C@@H](CCC(=O)[C@@H]2C)C)C)O)C=O

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InChI

InChI 1.03InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1

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InChIKey

InChI 1.03SETVRSKZJJWOPA-FLDGXQSCSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde
OpenEye OEToolkits 1.5.05-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]benzaldehyde

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PDB entries

Showing all 1 items

PDB-3h1l:
Chicken cytochrome BC1 complex with ascochlorin bound at QO and QI sites

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