Chemical Components in the PDB

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HWD : Summary

Code

HWD

One-letter code

X

Molecule name

2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID

Synonyms

WILLARDIINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

Formula

C7 H9 N3 O4

Formal charge

0

Molecular weight

199.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CN1C=CC(=O)NC1=O
SMILES CACTVS 3.341 N[CH](CN1C=CC(=O)NC1=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1

IUPAC InChI key

FACUYWPMDKTVFU-BYPYZUCNSA-N
HWD

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned