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PMV : Summary
Code
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PMV
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One-letter code
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X
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Molecule name
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(3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID
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Systematic names
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Formula
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C6 H13 O7 P
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Formal charge
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0
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Molecular weight
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228.137 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)OCCC(O)(C)CC(=O)O |
SMILES
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CACTVS |
3.341 |
C[C](O)(CCO[P](O)(O)=O)CC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(CCOP(=O)(O)O)(CC(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@@](O)(CCO[P](O)(O)=O)CC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@](CCOP(=O)(O)O)(CC(=O)O)O |
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IUPAC InChI | InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1 |
IUPAC InChI key | OKZYCXHTTZZYSK-ZCFIWIBFSA-N |
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wwPDB Information |
Atom count
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27 (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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2007-04-30
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Last modified at
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2021-03-01
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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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