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M4P : Summary
Code ![](/pdbe/static/images/help.png)
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M4P
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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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[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
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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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C18 H15 N7 O4
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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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393.356 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 |
OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O |
SMILES
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CACTVS |
3.385 |
Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | TWAPQXNNCFSTFQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (29 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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2019-03-22
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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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