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2TA : Summary
Code 
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2TA
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One-letter code 
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X
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Molecule name 
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N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
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Synonyms 
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Fedratinib
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Systematic names 
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Formula 
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C27 H36 N6 O3 S
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Formal charge 
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0
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Molecular weight 
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524.678 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4 |
SMILES
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CACTVS |
3.385 |
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4 |
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IUPAC InChI  | InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) |
IUPAC InChI key  | JOOXLOJCABQBSG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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73 (37 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2014-01-28
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Last modified at 
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2020-02-03
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Status 
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Released
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Obsoleted 
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Not Assigned
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