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- ChemComp-GK6: N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-mor... -

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Basic information

EntryDatabase: PDB chemical components / ID: GK6
NameName: N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide
Synonyms: N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-3-biphenylyl)-2-(4-morpholinyl)-4-pyridinecarboxamide

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Chemical information

Composition
Formula: C28H30N4O3 / Number of atoms: 65 / Formula weight: 470.563 / Formal charge: 0
Others

3d83

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D83
History
Create componentMay 27, 2008
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

ACDLabs 10.04O=C(NCC1CC1)c2ccc(cc2)c3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C
CACTVS 3.341Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1c4ccc(cc4)C(=O)NCC5CC5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc(cc2)C(=O)NCC3CC3)NC(=O)c4ccnc(c4)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1c4ccc(cc4)C(=O)NCC5CC5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc(cc2)C(=O)NCC3CC3)NC(=O)c4ccnc(c4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C28H30N4O3/c1-19-2-9-24(31-28(34)23-10-11-29-26(16-23)32-12-14-35-15-13-32)17-25(19)21-5-7-22(8-6-21)27(33)30-18-20-3-4-20/h2,5-11,16-17,20H,3-4,12-15,18H2,1H3,(H,30,33)(H,31,34)

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InChIKey

InChI 1.03BOQNSWFZUHQNRG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide
OpenEye OEToolkits 1.5.0N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3d83:
Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor

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