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- ChemComp-60D: 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: 60D
NameName: 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C26H30N8O4S / Number of atoms: 69 / Formula weight: 550.633 / Formal charge: 0
Others

5hcy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 60D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HCY
History
Create componentJan 7, 2016
Initial releaseSep 7, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)n1cc(C(=O)NC2CCOCC2)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13
OpenEye OEToolkits 2.0.4CC(C)n1cc(c2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5)C(=O)NC6CCOCC6

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SMILES CANONICAL

CACTVS 3.385CC(C)n1cc(C(=O)NC2CCOCC2)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13
OpenEye OEToolkits 2.0.4CC(C)n1cc(c2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5)C(=O)NC6CCOCC6

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InChI

InChI 1.03InChI=1S/C26H30N8O4S/c1-16(2)33-15-21(26(35)30-18-6-9-38-10-7-18)20-13-28-24(11-22(20)33)31-23-5-8-27-25(32-23)17-12-29-34(14-17)39(36,37)19-3-4-19/h5,8,11-16,18-19H,3-4,6-7,9-10H2,1-2H3,(H,30,35)(H,27,28,31,32)

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InChIKey

InChI 1.03DJHWPKSBDIEQGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5hcy:
EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13

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