Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DNW : Summary

Code

DNW

One-letter code

A

Molecule name

3-[(2,4-dinitrophenyl)amino]-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2,4-dinitrophenyl)amino]-L-alanine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-[(2,4-dinitrophenyl)amino]propanoic acid

Formula

C9 H10 N4 O6

Formal charge

0

Molecular weight

270.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
SMILES CACTVS 3.370 N[CH](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H10N4O6/c10-6(9(14)15)4-11-7-2-1-5(12(16)17)3-8(7)13(18)19/h1-3,6,11H,4,10H2,(H,14,15)/t6-/m0/s1

IUPAC InChI key

SWXVRWMORDWCRN-LURJTMIESA-N
DNW

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2013-05-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned