Chemical Components in the PDB

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NWD : Summary

Code

NWD

One-letter code

A

Molecule name

3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine

Synonyms

nitrowillardiine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
OpenEye OEToolkits 1.7.2 (2S)-2-azanyl-3-[5-nitro-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoic acid

Formula

C7 H8 N4 O6

Formal charge

0

Molecular weight

244.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CN1C=C(C(=O)NC1=O)[N+]([O-])=O
SMILES CACTVS 3.370 N[CH](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 N[C@@H](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1

IUPAC InChI key

IEBVITXSHAFLJR-VKHMYHEASA-N
NWD

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2011-05-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned