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0KF : Summary
Code 
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0KF
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One-letter code 
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X
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Molecule name 
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N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
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Systematic names 
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Formula 
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C22 H21 N7 O3
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Formal charge 
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0
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Molecular weight 
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431.447 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5 |
SMILES
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CACTVS |
3.370 |
Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5 |
Canonical SMILES
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CACTVS |
3.370 |
Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5 |
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IUPAC InChI  | InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30) |
IUPAC InChI key  | IFFBOVLYGJAFKB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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53 (32 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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2012-02-02
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Last modified at 
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2013-03-01
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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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