Chemical Components in the PDB

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CRN : Summary

Code

CRN

One-letter code

X

Molecule name

N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE

Synonyms

CREATINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-carbamimidoyl-N-methylglycine
OpenEye OEToolkits 1.5.0 2-(carbamimidoyl-methyl-amino)ethanoic acid

Formula

C4 H9 N3 O2

Formal charge

0

Molecular weight

131.133 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN(C(=[N@H])N)C
SMILES CACTVS 3.341 CN(CC(O)=O)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 CN(CC(=O)O)C(=N)N
Canonical SMILES CACTVS 3.341 CN(CC(O)=O)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(CC(=O)O)C(=N)N

IUPAC InChI

InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

IUPAC InChI key

CVSVTCORWBXHQV-UHFFFAOYSA-N
CRN

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned