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- ChemComp-7VA: (5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7VA
NameName: (5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

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Chemical information

Composition
Formula: C20H19N3O4S / Number of atoms: 47 / Formula weight: 397.448 / Formal charge: 0
Others

5u5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7VA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U5L
History
Create componentDec 7, 2016
Initial releaseAug 23, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / HMDB / Nikkaji / 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

ACDLabs 12.01c2c(CC1C(NC(S1)=O)=O)ccc(c2)OCc4nc3c(cc(cc3)OC)n4C
CACTVS 3.385COc1ccc2nc(COc3ccc(C[CH]4SC(=O)NC4=O)cc3)n(C)c2c1
OpenEye OEToolkits 2.0.6Cn1c2cc(ccc2nc1COc3ccc(cc3)CC4C(=O)NC(=O)S4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2c1
OpenEye OEToolkits 2.0.6Cn1c2cc(ccc2nc1COc3ccc(cc3)CC4C(=O)NC(=O)S4)OC

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InChI

InChI 1.03InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)

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InChIKey

InChI 1.03XMSXOLDPMGMWTH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 2.0.65-[[4-[(6-methoxy-1-methyl-benzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-5u5l:
X-ray Crystal Structure of the PPARgamma Ligand Binding Domain in Complex with Rivoglitazone

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