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HWD : Summary
Code
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HWD
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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-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
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Synonyms
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WILLARDIINE
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Systematic names
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Formula
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C7 H9 N3 O4
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Formal charge
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0
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Molecular weight
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199.164 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(N)CN1C=CC(=O)NC1=O |
SMILES
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CACTVS |
3.341 |
N[CH](CN1C=CC(=O)NC1=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=O)NC1=O)CC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N |
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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 |
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wwPDB Information |
Atom count
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23 (14 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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