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PM6 : Summary
Code
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PM6
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One-letter code
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X
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Molecule name
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9H-purine-6-thiol
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Synonyms
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6-Mercaptopurine
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Systematic names
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Formula
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C5 H4 N4 S
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Formal charge
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0
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Molecular weight
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152.177 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n2c1c(ncn1)c(nc2)S |
SMILES
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CACTVS |
3.341 |
Sc1ncnc2[nH]cnc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1[nH]c2c(n1)c(ncn2)S |
Canonical SMILES
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CACTVS |
3.341 |
Sc1ncnc2[nH]cnc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1[nH]c2c(n1)c(ncn2)S |
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IUPAC InChI | InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) |
IUPAC InChI key | GLVAUDGFNGKCSF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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14 (10 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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2007-12-01
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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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