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FDB : Summary
Code ![](/pdbe/static/images/help.png)
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FDB
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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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2-amino-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
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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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C7 H8 N4 O
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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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164.165 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 |
O=C1c2c(cnc2N=C(N)N1)C |
SMILES
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CACTVS |
3.385 |
Cc1c[nH]c2N=C(N)NC(=O)c12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c[nH]c2c1C(=O)NC(=N2)N |
Canonical SMILES
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CACTVS |
3.385 |
Cc1c[nH]c2N=C(N)NC(=O)c12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c[nH]c2c1C(=O)NC(=N2)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H8N4O/c1-3-2-9-5-4(3)6(12)11-7(8)10-5/h2H,1H3,(H4,8,9,10,11,12) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AYVRAXSWHNOEEQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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20 (12 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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