Chemical Components in the PDB

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CYH : Summary

Code

CYH

One-letter code

X

Molecule name

CYCLOHEXANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 cyclohexanone
OpenEye OEToolkits 1.5.0 cyclohexanone

Formula

C6 H10 O

Formal charge

0

Molecular weight

98.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1CCCCC1
SMILES CACTVS 3.341 O=C1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)CC1
Canonical SMILES CACTVS 3.341 O=C1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)CC1

IUPAC InChI

InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

IUPAC InChI key

JHIVVAPYMSGYDF-UHFFFAOYSA-N
CYH

wwPDB Information

Atom count

17 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned