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VPM : Summary
Code
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VPM
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One-letter code
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X
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Molecule name
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(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
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Systematic names
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Formula
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C7 H12 O5
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Formal charge
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0
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Molecular weight
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176.167 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(O)(CC(=O)O)C(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)[C](O)(CC(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C(CC(=O)O)(C(=O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@@](O)(CC(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)[C@@](CC(=O)O)(C(=O)O)O |
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IUPAC InChI | InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 |
IUPAC InChI key | BITYXLXUCSKTJS-ZETCQYMHSA-N |
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wwPDB Information |
Atom count
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24 (12 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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2014-03-04
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Last modified at
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2014-08-15
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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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