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- ChemComp-G3Z: 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: G3Z
NameName: 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea

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Chemical information

Composition
Formula: C22H20N6O / Number of atoms: 49 / Formula weight: 384.434 / Formal charge: 0
Others

5mmp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G3Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MMP
History
Create componentDec 12, 2016
Initial releaseApr 26, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4

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InChI

InChI 1.03InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)

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InChIKey

InChI 1.03PUJSFHKEPIXRAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea

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PDB entries

Showing all 1 items

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

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