Chemical Components in the PDB

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GHI : Summary

Code

GHI

One-letter code

X

Molecule name

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

Synonyms

-(-) limonene oxide

Systematic names

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

Formula

C10 H16 O

Formal charge

0

Molecular weight

152.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC12CCC(CC2O1)C(=C)C
SMILES CACTVS 3.385 CC(=C)[CH]1CC[C]2(C)O[CH]2C1
SMILES OpenEye OEToolkits 2.0.7 CC(=C)C1CCC2(C(C1)O2)C
Canonical SMILES CACTVS 3.385 CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=C)[C@H]1CC[C@]2([C@@H](C1)O2)C

IUPAC InChI

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-/m0/s1

IUPAC InChI key

CCEFMUBVSUDRLG-AEJSXWLSSA-N
GHI

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-21

Last modified at

2023-01-20

Status

Released

Obsoleted

Not Assigned