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PQ0 : Summary
Code
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PQ0
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One-letter code
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X
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Molecule name
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2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE
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Systematic names
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Formula
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C7 H5 N5 O
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Formal charge
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0
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Molecular weight
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175.147 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
N#Cc1cnc2N=C(NC(=O)c12)N |
SMILES
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CACTVS |
3.341 |
NC1=Nc2[nH]cc(C#N)c2C(=O)N1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(c2c([nH]1)N=C(NC2=O)N)C#N |
Canonical SMILES
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CACTVS |
3.341 |
NC1=Nc2[nH]cc(C#N)c2C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(c2c([nH]1)N=C(NC2=O)N)C#N |
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IUPAC InChI | InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13) |
IUPAC InChI key | FMKSMYDYKXQYRV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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18 (13 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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2002-01-22
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Last modified at
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2020-06-17
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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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