ChemComp-GH9: (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

Basic information

• Entry: Database: PDB chemical components / ID: GH9
• Name: Name: (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane; Synonyms: +(-)-limonene oxide

Chemical information

Composition

Formula: C₁₀H₁₆O / Number of atoms: 27 / Formula weight: 152.233 / Formal charge: 0

Others

7t9e

Type: non-polymer / PDB classification: HETAIN / Three letter code: GH9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T9E

History

Create component	Dec 21, 2021
Initial release	Jan 25, 2023

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Details

SMILES

• ACDLabs 12.01: CC12CCC(CC2O1)C(=C)C
• CACTVS 3.385: CC(=C)[CH]1CC[C]2(C)O[CH]2C1
• OpenEye OEToolkits 2.0.7: CC(=C)C1CCC2(C(C1)O2)C

SMILES CANONICAL

• CACTVS 3.385: CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1
• OpenEye OEToolkits 2.0.7: CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C

InChI

• InChI 1.03: InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

InChIKey

• InChI 1.03: CCEFMUBVSUDRLG-KXUCPTDWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
• OpenEye OEToolkits 2.0.7: (1~{R},4~{R},6~{S})-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane

PDB entries

Showing all 1 items

PDB-7t9e:
Crystal structure of dehaloperoxidase B in complex with +(-)-limonene oxide