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- ChemComp-MVB: (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETR... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVB
NameName: (1S,7S,8S,8ar)-1,2,3,7,8,8A-hexahydro-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hy droxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenol

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Chemical information

Composition
Formula: C18H26O4 / Number of atoms: 48 / Formula weight: 306.397 / Formal charge: 0
Others

1ya8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MVB / Model coordinates PDB-ID: 1YA8
History
Create componentJan 27, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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=C3OC(CCC2C1C(=CCCC1O)C=CC2C)CC(O)C3
CACTVS 3.341C[CH]1C=CC2=CCC[CH](O)[CH]2[CH]1CC[CH]3C[CH](O)CC(=O)O3
OpenEye OEToolkits 1.5.0CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]3C[C@@H](O)CC(=O)O3
OpenEye OEToolkits 1.5.0C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@H]3C[C@H](CC(=O)O3)O)O

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InChI

InChI 1.03InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1

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InChIKey

InChI 1.03WWSNTLOVYSRDEL-TVKPWXLESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R,6S)-4-hydroxy-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}tetrahydro-2H-pyran-2-one
OpenEye OEToolkits 1.5.0(4R,6S)-6-[2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-oxan-2-one

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PDB entries

Showing all 1 items

PDB-1ya8:
Crystal Structure of Human Liver Carboxylesterase in complex with cleavage products of Mevastatin

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