Chemical Components in the PDB

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MOP : Summary

Code

MOP

One-letter code

X

Molecule name

4-METHYLPENTANAL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methylpentanal
OpenEye OEToolkits 1.5.0 4-methylpentanal

Formula

C6 H12 O

Formal charge

0

Molecular weight

100.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CCCC(C)C
SMILES CACTVS 3.341 CC(C)CCC=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC=O
Canonical SMILES CACTVS 3.341 CC(C)CCC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC=O

IUPAC InChI

InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

IUPAC InChI key

JGEGJYXHCFUMJF-UHFFFAOYSA-N
MOP

wwPDB Information

Atom count

19 (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