Chemical Components in the PDB

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IOM : Summary

Code

IOM

One-letter code

X

Molecule name

(DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID

Systematic names

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

Formula

C4 H11 N3 O2

Formal charge

0

Molecular weight

133.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN(C)C(N)N
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/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)

IUPAC InChI key

YNHURFGTTODJOO-UHFFFAOYSA-N
IOM

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned