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- ChemComp-KQ7: N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: KQ7
NameName: N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}amino)py
Synonyms: N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxa

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Chemical information

Composition
Formula: C30H37N7O3 / Number of atoms: 77 / Formula weight: 543.66 / Formal charge: 0
Others

3kq7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KQ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KQ7
History
Create componentNov 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 3.352CN1CCC[CH]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1NC(=O)c2ccc(nc2)NCCC3CCCN3C)NC(=O)c4ccnc(c4)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.352CN1CCC[C@H]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1NC(=O)c2ccc(nc2)NCC[C@@H]3CCC[N@]3C)NC(=O)c4ccnc(c4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C30H37N7O3/c1-21-5-7-24(34-29(38)22-9-11-32-28(18-22)37-14-16-40-17-15-37)19-26(21)35-30(39)23-6-8-27(33-20-23)31-12-10-25-4-3-13-36(25)2/h5-9,11,18-20,25H,3-4,10,12-17H2,1-2H3,(H,31,33)(H,34,38)(H,35,39)/t25-/m0/s1

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InChIKey

InChI 1.03DVPVWRYIDHDOOO-VWLOTQADSA-N

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PDB entries

Showing all 1 items

PDB-3kq7:
Structure of human p38alpha with N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide

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