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- ChemComp-OVA: 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-EN... -

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Basic information

EntryDatabase: PDB chemical components / ID: OVA
NameName: 3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl) -oxiranyl]-cyclohexanone
Synonyms: OVALICIN

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Chemical information

Composition
Formula: C16H26O5 / Number of atoms: 47 / Formula weight: 298.375 / Formal charge: 0
Others

1b59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OVA / Model coordinates PDB-ID: 1B59
History
Create componentJul 23, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2
CACTVS 3.341CO[CH]1C(=O)CC[C](C)(O)[C]1(O)[C]2(C)O[CH]2CC=C(C)C
OpenEye OEToolkits 1.5.0CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C
OpenEye OEToolkits 1.5.0CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(C)O)OC)O)C

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InChI

InChI 1.03InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1

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InChIKey

InChI 1.03UOXVFQCRPDLSFN-DGXTUMSLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexanone
OpenEye OEToolkits 1.5.0(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one

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PDB entries

Showing all 4 items

PDB-1b59:
COMPLEX OF HUMAN METHIONINE AMINOPEPTIDASE-2 COMPLEXED WITH OVALICIN

PDB-2gz5:
Human Type 1 methionine aminopeptidase in complex with ovalicin at 1.1 Ang

PDB-5ykp:
Human methionine aminopeptidase type 1b (F309M mutant) in complex with ovalicin

PDB-5yr5:
Human methionine aminopeptidase type 1b (F309L mutant) in complex with Ovalicin

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