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IQW : Summary
Code ![](/pdbe/static/images/help.png)
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IQW
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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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5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
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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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C13 H13 N5
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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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239.276 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(c2c(nc1N)ncc2c3ccc(cc3)C)N |
SMILES
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CACTVS |
3.385 |
Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H13N5/c1-7-2-4-8(5-3-7)9-6-16-12-10(9)11(14)17-13(15)18-12/h2-6H,1H3,(H5,14,15,16,17,18) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OKAZKDKAGZDUKA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (18 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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2014-01-15
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Last modified at ![](/pdbe/static/images/help.png)
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2015-01-16
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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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