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PXL : Summary
Code
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PXL
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One-letter code
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X
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Molecule name
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3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
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Synonyms
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PYRIDOXAL
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Systematic names
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Formula
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C8 H9 N O3
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Formal charge
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0
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Molecular weight
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167.162 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=Cc1c(cnc(c1O)C)CO |
SMILES
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CACTVS |
3.341 |
Cc1ncc(CO)c(C=O)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)CO)C=O)O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(CO)c(C=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)CO)C=O)O |
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IUPAC InChI | InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 |
IUPAC InChI key | RADKZDMFGJYCBB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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21 (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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2004-05-24
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Last modified at
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2020-06-17
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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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