Chemical Components in the PDB

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E4T : Summary

Code

E4T

One-letter code

X

Molecule name

5-methylcyclohexane-1,1,3,3-tetrol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-methylcyclohexane-1,1,3,3-tetrol

Formula

C7 H14 O4

Formal charge

0

Molecular weight

162.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1CC(O)(O)CC(O)(O)C1
SMILES OpenEye OEToolkits 2.0.6 CC1CC(CC(C1)(O)O)(O)O
Canonical SMILES CACTVS 3.385 CC1CC(O)(O)CC(O)(O)C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1CC(CC(C1)(O)O)(O)O

IUPAC InChI

InChI=1S/C7H14O4/c1-5-2-6(8,9)4-7(10,11)3-5/h5,8-11H,2-4H2,1H3

IUPAC InChI key

KRXGBFOGDIQPEG-UHFFFAOYSA-N
E4T

wwPDB Information

Atom count

25 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-19

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned