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- ChemComp-92D: N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 92D
NameName: N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide

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Chemical information

Composition
Formula: C26H30N4O2 / Number of atoms: 62 / Formula weight: 430.542 / Formal charge: 0
Others

5val

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 92D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VAL
History
Create componentMar 29, 2017
Initial releaseJun 28, 2017
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 12.01c1(ccc(cc1c3cc(N2CCOCC2)ncn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C
CACTVS 3.385Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2cc(ncn2)N3CCOCC3)C(=O)Nc4cccc(c4)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C26H30N4O2/c1-18-8-9-19(25(31)29-21-7-5-6-20(15-21)26(2,3)4)14-22(18)23-16-24(28-17-27-23)30-10-12-32-13-11-30/h5-9,14-17H,10-13H2,1-4H3,(H,29,31)

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InChIKey

InChI 1.03MVCIEOOXCBYSMB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
OpenEye OEToolkits 2.0.6~{N}-(3-~{tert}-butylphenyl)-4-methyl-3-(6-morpholin-4-ylpyrimidin-4-yl)benzamide

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PDB entries

Showing all 1 items

PDB-5val:
BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide

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