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W76 : Summary
Code
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W76
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One-letter code
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X
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Molecule name
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5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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Systematic names
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Formula
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C14 H14 N2 O5
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Formal charge
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0
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Molecular weight
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290.271 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(OC)c2 |
SMILES
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CACTVS |
3.370 |
COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O |
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IUPAC InChI | InChI=1S/C14H14N2O5/c1-21-9-4-2-3-8(7-9)5-6-10-11(13(18)19)15-14(20)16-12(10)17/h2-4,7H,5-6H2,1H3,(H,18,19)(H2,15,16,17,20) |
IUPAC InChI key | OLFHVSKJWZJMKR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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35 (21 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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2013-03-11
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Last modified at
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2014-02-28
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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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