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- ChemComp-O6F: N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: O6F
NameName: N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

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Chemical information

Composition
Formula: C26H33N3O3S / Number of atoms: 66 / Formula weight: 467.624 / Formal charge: 0
Others

8i2g

Type: non-polymer / PDB classification: HETAIN / Three letter code: O6F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I2G
History
Create componentJan 25, 2023
Modify coordinatesMar 20, 2023
Modify nameMar 20, 2023
Initial releaseMar 29, 2023
External linksUniChem / ChemSpider / 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 3.385CCN(C(=O)c1nc(c2sccc2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C
OpenEye OEToolkits 2.0.7CCN(C(=O)c1nc(c-2n1CCc3c2cc(c(c3)OC)OC(C)C)c4cccs4)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCN(C(=O)c1nc(c2sccc2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C
OpenEye OEToolkits 2.0.7CCN(C(=O)c1nc(c-2n1CCc3c2cc(c(c3)OC)OC(C)C)c4cccs4)C(C)(C)C

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InChI

InChI 1.06InChI=1S/C26H33N3O3S/c1-8-29(26(4,5)6)25(30)24-27-22(21-10-9-13-33-21)23-18-15-20(32-16(2)3)19(31-7)14-17(18)11-12-28(23)24/h9-10,13-16H,8,11-12H2,1-7H3

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InChIKey

InChI 1.06DNSWBPOFBBWYJX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8i2g:
FSHR-Follicle stimulating hormone-compound 716340-Gs complex

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