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N4D : Summary
Code ![](/pdbe/static/images/help.png)
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N4D
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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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N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
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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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C20 H18 N6 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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358.397 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 |
10.04 |
O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4 |
SMILES
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CACTVS |
3.341 |
CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1Nc2c3cnn(c3ncn2)c4ccccc4)C(=O)NC |
Canonical SMILES
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CACTVS |
3.341 |
CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1Nc2c3cnn(c3ncn2)c4ccccc4)C(=O)NC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OYTBZXSFNNAVKU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (27 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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2008-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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