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FWD : Summary
Code
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FWD
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One-letter code
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X
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Molecule name
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2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
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Synonyms
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FLUORO-WILLARDIINE
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Systematic names
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Formula
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C7 H8 F N3 O4
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Formal charge
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0
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Molecular weight
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217.155 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(N)CN1C=C(F)C(=O)NC1=O |
SMILES
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CACTVS |
3.385 |
N[CH](CN1C=C(F)C(=O)NC1=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)F |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F |
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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 |
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wwPDB Information |
Atom count
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23 (15 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2002-09-20
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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