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- ChemComp-57Z: 1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 57Z
NameName: 1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

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Chemical information

Composition
Formula: C21H23N3O3S / Number of atoms: 51 / Formula weight: 397.491 / Formal charge: 0
Others

5czk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 57Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CZK
History
Create componentAug 18, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01O=C2Nc1c(C)cc(cc1C=C2CN(CCO)C(=S)Nc3ccc(cc3)O)C
CACTVS 3.385Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3
OpenEye OEToolkits 1.9.2Cc1cc(c2c(c1)C=C(C(=O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3
OpenEye OEToolkits 1.9.2Cc1cc(c2c(c1)C=C(C(=O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C

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InChI

InChI 1.03InChI=1S/C21H23N3O3S/c1-13-9-14(2)19-15(10-13)11-16(20(27)23-19)12-24(7-8-25)21(28)22-17-3-5-18(26)6-4-17/h3-6,9-11,25-26H,7-8,12H2,1-2H3,(H,22,28)(H,23,27)

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InChIKey

InChI 1.03GJJDKMIHKNXATK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
OpenEye OEToolkits 1.9.21-[(6,8-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

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PDB entries

Showing all 1 items

PDB-5czk:
Structure of E. coli beta-glucuronidase bound with a novel, potent inhibitor 1-((6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

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