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- ChemComp-W5R: dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: W5R
NameName: dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate

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Chemical information

Composition
Formula: C25H34F3N3O4 / Number of atoms: 69 / Formula weight: 497.55 / Formal charge: 0
Others

8oxu

Type: non-polymer / PDB classification: HETAIN / Three letter code: W5R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OXU
History
Create componentMay 3, 2023
Initial releaseJul 12, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
OpenEye OEToolkits 2.0.7CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1=C(CCN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C
OpenEye OEToolkits 2.0.7CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2)C(F)(F)F)C(=O)OC)CCN(C)C

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InChI

InChI 1.06InChI=1S/C25H34F3N3O4/c1-29(2)14-12-18-21(23(32)34-6)20(16-8-10-17(11-9-16)25(26,27)28)22(24(33)35-7)19(31(18)5)13-15-30(3)4/h8-11,20H,12-15H2,1-7H3

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InChIKey

InChI 1.06VUSSPBFUEJHDJC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8oxu:
Crystal Structure of the Hsp90-LA1011 Complex

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