Chemical Components in the PDB

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HTX : Summary

Code

HTX

One-letter code

X

Molecule name

heptan-2-one

Synonyms

2-heptanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 heptan-2-one

Formula

C7 H14 O

Formal charge

0

Molecular weight

114.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CCCCCC(C)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCC(=O)C
Canonical SMILES CACTVS 3.352 CCCCCC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCC(=O)C

IUPAC InChI

InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

IUPAC InChI key

CATSNJVOTSVZJV-UHFFFAOYSA-N
HTX

wwPDB Information

Atom count

22 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned