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- ChemComp-JNL: N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: JNL
NameName: N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea

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Chemical information

Composition
Formula: C18H18N4O2 / Number of atoms: 42 / Formula weight: 322.361 / Formal charge: 0
Others

5sia

Type: non-polymer / PDB classification: HETAIN / Three letter code: JNL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIA
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 12.01COc1cccc(c1)NC(=O)Nc1cc2nc(C)c(C)nc2cc1
CACTVS 3.385COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC)C

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InChI

InChI 1.03InChI=1S/C18H18N4O2/c1-11-12(2)20-17-10-14(7-8-16(17)19-11)22-18(23)21-13-5-4-6-15(9-13)24-3/h4-10H,1-3H3,(H2,21,22,23)

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InChIKey

InChI 1.03SUIPENOZJSBAFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea
OpenEye OEToolkits 2.0.71-(2,3-dimethylquinoxalin-6-yl)-3-(3-methoxyphenyl)urea

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PDB entries

Showing all 1 items

PDB-5sia:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n3c2cc(NC(Nc1cc(ccc1)OC)=O)ccc2nc(c3C)C, micromolar IC50=1.295

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