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- ChemComp-KEM: (3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCTAHYDRO-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KEM
NameName: (3E,5R)-8-[(1S,3ar,4R,7as)-1-hydroxy-7A-methyl-5-oxooctahydro-1H-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate

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Chemical information

Composition
Formula: C19H25O6 / Number of atoms: 50 / Formula weight: 349.398 / Formal charge: -1
Others

2wuf

Type: non-polymer / PDB classification: HETAIN / Three letter code: KEM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WUF
History
Create componentOct 2, 2009
Modify descriptorJun 4, 2011
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 10.04[O-]C(=O)C(=O)\C=C\C(C(=O)CCC1C(=O)CCC2(C1CCC2O)C)C
CACTVS 3.352C[CH](C=CC(=O)C([O-])=O)C(=O)CC[CH]1[CH]2CC[CH](O)[C]2(C)CCC1=O
OpenEye OEToolkits 1.6.1CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C2CCC(C2(CCC1=O)C)O

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SMILES CANONICAL

CACTVS 3.352C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CC[C@@H]1[C@H]2CC[C@H](O)[C@@]2(C)CCC1=O
OpenEye OEToolkits 1.6.1C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2CC[C@@H]([C@]2(CCC1=O)C)O

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InChI

InChI 1.03InChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b6-3+/t11-,12-,13-,17+,19+/m1/s1

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InChIKey

InChI 1.03PAPYZGVUTPWUFW-WDRCEGBMSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(3E,5R)-8-[(1S,3aR,4R,7aS)-1-hydroxy-7a-methyl-5-oxooctahydro-1H-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate
OpenEye OEToolkits 1.6.1(E,5R)-8-[(1S,3aR,4R,7aS)-1-hydroxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]-5-methyl-2,6-dioxo-oct-3-enoate

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PDB entries

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PDB-2wuf:
Crystal structure of S114A mutant of HsaD from Mycobacterium tuberculosis in complex with 4,9DSHA

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