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X11 : Summary
Code
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X11
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One-letter code
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X
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Molecule name
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2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
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Systematic names
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Formula
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C9 H9 N5 O
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Formal charge
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0
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Molecular weight
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203.201 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(nc(nc1c2c(O)cccc2)N)N |
SMILES
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CACTVS |
3.370 |
Nc1nc(N)nc(n1)c2ccccc2O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(c(c1)c2nc(nc(n2)N)N)O |
Canonical SMILES
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CACTVS |
3.370 |
Nc1nc(N)nc(n1)c2ccccc2O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(c(c1)c2nc(nc(n2)N)N)O |
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IUPAC InChI | InChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14) |
IUPAC InChI key | UFWLHIVKHDCSHZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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24 (15 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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2011-02-17
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Last modified at
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2012-08-03
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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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