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YAM : Summary
Code ![](/pdbe/static/images/help.png)
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YAM
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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-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide
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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 H20 F3 N7 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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507.489 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=S(=O)(N(c1ncccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C |
SMILES
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CACTVS |
3.341 |
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MZDKLVOWGIOKTN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (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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2008-01-22
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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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