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JWS : Summary
Code
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JWS
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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)-4-methoxyphenol
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Systematic names
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Formula
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C10 H11 N5 O2
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Formal charge
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0
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Molecular weight
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233.227 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)ccc(OC)c2)N)N |
SMILES
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CACTVS |
3.370 |
COc1ccc(O)c(c1)c2nc(N)nc(N)n2 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
COc1ccc(c(c1)c2nc(nc(n2)N)N)O |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc(O)c(c1)c2nc(N)nc(N)n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
COc1ccc(c(c1)c2nc(nc(n2)N)N)O |
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IUPAC InChI | InChI=1S/C10H11N5O2/c1-17-5-2-3-7(16)6(4-5)8-13-9(11)15-10(12)14-8/h2-4,16H,1H3,(H4,11,12,13,14,15) |
IUPAC InChI key | OQGZVJIFCDXDFS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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28 (17 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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2010-12-14
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Last modified at
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2011-06-04
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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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