Chemical Components in the PDB

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CWD : Summary

Code

CWD

One-letter code

A

Molecule name

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

Synonyms

chlorowillardiine

Systematic names

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

Formula

C7 H8 Cl N3 O4

Formal charge

0

Molecular weight

233.609 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H8ClN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

IUPAC InChI key

HEHLSRRDKJVHOM-BYPYZUCNSA-N
CWD

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2011-05-04

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned