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QAR : Summary
Code ![](/pdbe/static/images/help.png)
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QAR
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H13 N9
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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307.313 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C |
SMILES
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CACTVS |
3.370 |
Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N |
Canonical SMILES
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CACTVS |
3.370 |
Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H13N9/c1-8-17-12(15)21-13(18-8)23-10-5-3-2-4-9(10)19-14(23)20-11-6-7-16-22-11/h2-7H,1H3,(H2,15,17,18,21)(H2,16,19,20,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DMMFPXAFVNDPCA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (23 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2011-01-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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