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- ChemComp-9O5: 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9O5
NameName: 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one

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Chemical information

Composition
Formula: C26H26N4O / Number of atoms: 57 / Formula weight: 410.511 / Formal charge: 0
Others

5o8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9O5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O8U
History
Create componentJun 15, 2017
Initial releaseSep 6, 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

CACTVS 3.385CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
OpenEye OEToolkits 2.0.6CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
OpenEye OEToolkits 2.0.6CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N

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InChI

InChI 1.03InChI=1S/C26H26N4O/c1-18(31)10-11-20-8-5-9-21(16-20)25-29-24-17-22(27)12-13-23(24)26(30-25)28-15-14-19-6-3-2-4-7-19/h2-9,12-13,16-17H,10-11,14-15,27H2,1H3,(H,28,29,30)

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InChIKey

InChI 1.03KBMFFRCBXRMQHN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one

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PDB entries

Showing all 1 items

PDB-5o8u:
Covalent Inhibitor 4b bound to the Lipid Pocket of p38alpha Mutant S252C

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