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7KD : Summary
Code ![](/pdbe/static/images/help.png)
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7KD
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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}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-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 H21 F3 N8 O3 S
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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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510.493 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 |
CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FWLMVFUGMHIOAA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (35 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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2016-11-04
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Last modified at ![](/pdbe/static/images/help.png)
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2017-12-01
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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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