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- ChemComp-AXE: 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: AXE
NameName: 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine

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Chemical information

Composition
Formula: C22H21N3O2 / Number of atoms: 48 / Formula weight: 359.421 / Formal charge: 0
Others

5ove

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OVE
History
Create componentAug 29, 2017
Initial releaseFeb 6, 2019
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 3.385COc1cc2ncnc(N[CH](C)c3cccc4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6CC(c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6C[C@H](c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC

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InChI

InChI 1.03InChI=1S/C22H21N3O2/c1-14(16-10-6-8-15-7-4-5-9-17(15)16)25-22-18-11-20(26-2)21(27-3)12-19(18)23-13-24-22/h4-14H,1-3H3,(H,23,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03YREPTYNUQVYXCF-CQSZACIVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-5ove:
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1

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