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BAU : Summary
Code
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BAU
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One-letter code
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X
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Molecule name
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1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE
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Systematic names
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Formula
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C14 H16 N2 O4
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Formal charge
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0
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Molecular weight
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276.288 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2 |
SMILES
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CACTVS |
3.341 |
OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO |
Canonical SMILES
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CACTVS |
3.341 |
OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO |
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IUPAC InChI | InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19) |
IUPAC InChI key | SPJAGILXQBHHSZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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36 (20 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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2004-08-09
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Last modified at
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2011-06-04
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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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