Chemical Components in the PDB

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280 : Summary

Code

280

One-letter code

X

Molecule name

1-methyl-1H-imidazole-5-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methyl-1H-imidazole-5-carbaldehyde
OpenEye OEToolkits 1.5.0 3-methylimidazole-4-carbaldehyde

Formula

C5 H6 N2 O

Formal charge

0

Molecular weight

110.114 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1cncn1C
SMILES CACTVS 3.341 Cn1cncc1C=O
SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1C=O
Canonical SMILES CACTVS 3.341 Cn1cncc1C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1C=O

IUPAC InChI

InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3

IUPAC InChI key

BNYKZFOZWZMEJD-UHFFFAOYSA-N
280

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned