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- ChemComp-YCU: 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: YCU
NameName: 1-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-3-[4-methoxy-6-(methylcarbamoylamino)pyridin-2-yl]urea
Synonyms: RO5207315

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Chemical information

Composition
Formula: C17H23N5O6S2 / Number of atoms: 53 / Formula weight: 457.524 / Formal charge: 0
Others

2y5k

Type: non-polymer / PDB classification: HETAIN / Three letter code: YCU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y5K
History
Create componentJan 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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 3.352CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
OpenEye OEToolkits 1.6.1Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC

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SMILES CANONICAL

CACTVS 3.352CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1
OpenEye OEToolkits 1.6.1Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC

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InChI

InChI 1.03InChI=1S/C17H23N5O6S2/c1-10-7-15(29-12(10)5-6-27-3)30(25,26)22-17(24)21-14-9-11(28-4)8-13(19-14)20-16(23)18-2/h7-9H,5-6H2,1-4H3,(H4,18,19,20,21,22,23,24)

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InChIKey

InChI 1.03ISWOCAVPQAAWOZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-2y5k:
Orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase

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