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- ChemComp-O54: 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: O54
NameName: 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea

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Chemical information

Composition
Formula: C19H20N4O / Number of atoms: 44 / Formula weight: 320.388 / Formal charge: 0
Others

5mmn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O54 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MMN
History
Create componentDec 12, 2016
Initial releaseApr 26, 2017
External linksUniChem / ChemSpider / BindingDB / 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 3.385CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C

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InChI

InChI 1.03InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)

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InChIKey

InChI 1.03ITGDBTWKMCUOIO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea

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PDB entries

Showing all 1 items

PDB-5mmn:
E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea

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