Chemical Components in the PDB

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NTJ : Summary

Code

NTJ

One-letter code

X

Molecule name

R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl (S)-N,N-dimethylphosphonamidoate
OpenEye OEToolkits 1.5.0 N-ethoxyphosphonoyl-N-methyl-methanamine

Formula

C4 H12 N O2 P

Formal charge

0

Molecular weight

137.117 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC)N(C)C
SMILES CACTVS 3.341 CCO[PH](=O)N(C)C
SMILES OpenEye OEToolkits 1.5.0 CCOP(=O)N(C)C
Canonical SMILES CACTVS 3.341 CCO[P@H](=O)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCO[P@H](=O)N(C)C

IUPAC InChI

InChI=1S/C4H12NO2P/c1-4-7-8(6)5(2)3/h8H,4H2,1-3H3

IUPAC InChI key

VJBIKDDUGQICEU-UHFFFAOYSA-N
NTJ

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned