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- ChemComp-0T2: 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0T2
NameName: 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide

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Chemical information

Composition
Formula: C28H24ClFN6O3S / Number of atoms: 64 / Formula weight: 579.045 / Formal charge: 0
Others

4fc0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0T2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FC0
History
Create componentMay 30, 2012
Initial releaseJan 8, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N#CC(Oc1cccc(c1Cl)C(=O)Nc2c(F)ccc(c2)N(c3nc4sc(nc4cc3)NC(=O)C5CC5)C)(C)C
CACTVS 3.370CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3
OpenEye OEToolkits 1.7.6CC(C)(C#N)Oc1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c(n3)sc(n4)NC(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.370CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3
OpenEye OEToolkits 1.7.6CC(C)(C#N)Oc1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c(n3)sc(n4)NC(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)

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InChIKey

InChI 1.03BSBQPLUISHJULY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
OpenEye OEToolkits 1.7.62-chloranyl-3-(2-cyanopropan-2-yloxy)-N-[5-[[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methyl-amino]-2-fluoranyl-phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-4fc0:
Crystal Structure of Human Kinase Domain of B-raf with a DFG-out Inhibitor

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