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6PT : Summary
Code ![](/pdbe/static/images/help.png)
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6PT
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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-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic 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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C21 H19 N3 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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377.393 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 |
c3cc(NC=2C(=O)N(N=C(c1ccccc1)C=2C(C)=O)CC)ccc3C(=O)O |
SMILES
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CACTVS |
3.385 |
CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HAISKEJFQSPYKC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (28 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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2016-05-18
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Last modified at ![](/pdbe/static/images/help.png)
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2016-12-16
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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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