Chemical Components in the PDB

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FWD : Summary

Code

FWD

One-letter code

X

Molecule name

2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID

Synonyms

FLUORO-WILLARDIINE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoic acid

Formula

C7 H8 F N3 O4

Formal charge

0

Molecular weight

217.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CN1C=C(F)C(=O)NC1=O
SMILES CACTVS 3.385 N[CH](CN1C=C(F)C(=O)NC1=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)F
Canonical SMILES CACTVS 3.385 N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F

IUPAC InChI

InChI=1S/C7H8FN3O4/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

DBWPFHJYSTVBCZ-BYPYZUCNSA-N
FWD

wwPDB Information

Atom count

23 (15 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

2020-06-17

Status

Released

Obsoleted

Not Assigned