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- ChemComp-E0P: ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: E0P
NameName: ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate

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Chemical information

Composition
Formula: C18H18N2O4 / Number of atoms: 42 / Formula weight: 326.347 / Formal charge: 0
Others

6bod

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E0P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BOD
History
Create componentNov 20, 2017
Initial releaseSep 26, 2018
External linksUniChem / ChemSpider / 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 12.01CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)=O
CACTVS 3.385CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C
OpenEye OEToolkits 2.0.6CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C
OpenEye OEToolkits 2.0.6CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)C

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InChI

InChI 1.03InChI=1S/C18H18N2O4/c1-4-23-18(22)13-8-12-15(21)11-7-10(9(2)3)5-6-14(11)24-17(12)20-16(13)19/h5-9H,4H2,1-3H3,(H2,19,20)

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InChIKey

InChI 1.03PFDJAEKKGJFCNL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
OpenEye OEToolkits 2.0.6ethyl 2-azanyl-5-oxidanylidene-7-propan-2-yl-chromeno[2,3-b]pyridine-3-carboxylate

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PDB entries

Showing all 1 items

PDB-6bod:
TBK1 in complex with ethyl ester analog of amlexanox

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