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M3A : Summary
Code ![](/pdbe/static/images/help.png)
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M3A
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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-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
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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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C16 H13 N7 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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319.321 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 |
c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3 |
SMILES
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CACTVS |
3.385 |
Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CYMJSSGSRPDYFG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (24 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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2019-03-19
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-20
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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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