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- ChemComp-6TN: [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TN
NameName: [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone

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Chemical information

Composition
Formula: C19H23N3O4 / Number of atoms: 49 / Formula weight: 357.404 / Formal charge: 0
Others

5ggz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GGZ
History
Create componentJun 22, 2016
Initial releaseMar 8, 2017
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CCOc1ncc2CN(CCc2n1)C(=O)c3cc(C(C)C)c(O)cc3O
OpenEye OEToolkits 2.0.5CCOc1ncc2c(n1)CCN(C2)C(=O)c3cc(c(cc3O)O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ncc2CN(CCc2n1)C(=O)c3cc(C(C)C)c(O)cc3O
OpenEye OEToolkits 2.0.5CCOc1ncc2c(n1)CCN(C2)C(=O)c3cc(c(cc3O)O)C(C)C

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InChI

InChI 1.03InChI=1S/C19H23N3O4/c1-4-26-19-20-9-12-10-22(6-5-15(12)21-19)18(25)14-7-13(11(2)3)16(23)8-17(14)24/h7-9,11,23-24H,4-6,10H2,1-3H3

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InChIKey

InChI 1.03BNTRGXQGSZZFCB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone

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PDB entries

Showing all 1 items

PDB-5ggz:
Crystal structure of novel inhibitor bound with Hsp90

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