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- ChemComp-MWS: 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: MWS
NameName: 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one

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Chemical information

Composition
Formula: C21H24O6 / Number of atoms: 51 / Formula weight: 372.412 / Formal charge: 0
Others

6oob

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OOB
History
Create componentApr 23, 2019
Initial releaseSep 11, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01[C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)CCC(C(C)(C)O)O
CACTVS 3.385CC(CC[CH](O)C(C)(C)O)=CCOc1c2ccoc2cc3OC(=O)C=Cc13
OpenEye OEToolkits 2.0.7CC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)CCC(C(C)(C)O)O

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SMILES CANONICAL

CACTVS 3.385C\C(CC[C@H](O)C(C)(C)O)=C\COc1c2ccoc2cc3OC(=O)C=Cc13
OpenEye OEToolkits 2.0.7C/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/CC[C@@H](C(C)(C)O)O

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InChI

InChI 1.03InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/m0/s1

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InChIKey

InChI 1.03IXZUPBUEKFXTSD-ZHJQRIIBSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
OpenEye OEToolkits 2.0.74-[(~{Z},6~{S})-3,7-dimethyl-6,7-bis(oxidanyl)oct-2-enoxy]furo[3,2-g]chromen-7-one

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PDB entries

Showing all 1 items

PDB-6oob:
Human CYP3A4 bound to a suicide substrate

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