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- ChemComp-DYX: 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DYX
NameName: 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide

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Chemical information

Composition
Formula: C24H24ClN3O4S / Number of atoms: 57 / Formula weight: 485.983 / Formal charge: 0
Others

6kx7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DYX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KX7
History
Create componentSep 20, 2019
Initial releaseApr 1, 2020
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 3.385COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)C4(CCCC4)c5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)C4(CCCC4)c5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C24H24ClN3O4S/c1-32-19-10-8-18(9-11-19)28-22(20-14-33(30,31)15-21(20)27-28)26-23(29)24(12-2-3-13-24)16-4-6-17(25)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,26,29)

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InChIKey

InChI 1.03DDCUCVXSGYHWRJ-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6kx7:
Crystal structure of mouse Cryptochrome 1 in complex with TH301 compound

PDB-6kx8:
Crystal structure of mouse Cryptochrome 2 in complex with TH301 compound

PDB-7ej9:
Alternative crystal structure of mouse Cryptochrome 2 in complex with TH301 compound

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