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JHK : Summary
Code ![](/pdbe/static/images/help.png)
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JHK
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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},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
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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 N5 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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357.408 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4 |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OQOHDKVDMBADIN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (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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2019-02-26
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-13
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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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