Chemical Components in the PDB

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OVA : Summary

Code

OVA

One-letter code

X

Molecule name

3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE

Systematic names

ProgramVersionName
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

Formula

C16 H26 O5

Formal charge

0

Molecular weight

298.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2
SMILES CACTVS 3.341 CO[CH]1C(=O)CC[C](C)(O)[C]1(O)[C]2(C)O[CH]2CC=C(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C
Canonical SMILES CACTVS 3.341 CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(C)O)OC)O)C

IUPAC InChI

InChI=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

IUPAC InChI key

UOXVFQCRPDLSFN-DGXTUMSLSA-N
OVA

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned