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K9A : Summary
Code ![](/pdbe/static/images/help.png)
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K9A
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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-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
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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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C19 H22 N8
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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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362.432 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 |
Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C |
SMILES
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CACTVS |
3.385 |
Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NLZHOJOCWCLWFT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (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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2018-11-12
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-18
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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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