Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QG6 : Summary

Code

QG6

One-letter code

X

Molecule name

(1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid

Synonyms

MINCH

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid

Formula

C16 H28 O4

Formal charge

0

Molecular weight

284.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH](C)CCCOC(=O)[CH]1CCCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCC(C)CCCOC(=O)C1CCCCC1C(=O)O
Canonical SMILES CACTVS 3.385 CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O

IUPAC InChI

InChI=1S/C16H28O4/c1-3-7-12(2)8-6-11-20-16(19)14-10-5-4-9-13(14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13+,14-/m1/s1

IUPAC InChI key

LIIPZKBBDLBJSA-HZSPNIEDSA-N
QG6

wwPDB Information

Atom count

48 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-28

Last modified at

2023-05-15

Status

Released

Obsoleted

Not Assigned