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- ChemComp-0YK: 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0YK
NameName: 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide

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Chemical information

Composition
Formula: C19H23N3O3S / Number of atoms: 49 / Formula weight: 373.469 / Formal charge: 0
Others

7f3o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0YK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F3O
History
Create componentJun 17, 2021
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 3.385CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
OpenEye OEToolkits 2.0.7CC1=CN2CCS(=O)(=O)N=C2C(=N1)c3ccc(cc3)OC4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
OpenEye OEToolkits 2.0.7CC1=CN2CCS(=O)(=O)N=C2C(=N1)c3ccc(cc3)OC4CCCCC4

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InChI

InChI 1.03InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3

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InChIKey

InChI 1.03PXJBHEHFVQVDDS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7f3o:
Crystal structure of the GluA2o LBD in complex with glutamate and TAK-653

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