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UBC : Summary
Code
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UBC
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One-letter code
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X
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Molecule name
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(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE
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Systematic names
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Formula
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C15 H15 N3 O6
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Formal charge
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0
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Molecular weight
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333.296 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)c1ccccc1CN2C(=O)C=CN(C2=O)CC(N)C(=O)O |
SMILES
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CACTVS |
3.341 |
N[CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O |
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IUPAC InChI | InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1 |
IUPAC InChI key | UUIYULWYHDSXHL-NSHDSACASA-N |
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wwPDB Information |
Atom count
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39 (24 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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2005-12-07
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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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