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- ChemComp-LP9: 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: LP9
NameName: 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium

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Chemical information

Composition
Formula: C21H23N3O6 / Number of atoms: 53 / Formula weight: 413.424 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LP9 / Ideal coordinates details: Corina
History
Create componentFeb 16, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / 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 3.352CCOC(=O)C1=C(O)c2cc(Oc3ccc(cc3)N(CC)CC)cnc2N(O)C1=O
OpenEye OEToolkits 1.7.0CCN(CC)c1ccc(cc1)Oc2cc3c(nc2)N(C(=O)C(=C3O)C(=O)OCC)O

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SMILES CANONICAL

CACTVS 3.352CCOC(=O)C1=C(O)c2cc(Oc3ccc(cc3)N(CC)CC)cnc2N(O)C1=O
OpenEye OEToolkits 1.7.0CCN(CC)c1ccc(cc1)Oc2cc3c(nc2)N(C(=O)C(=C3O)C(=O)OCC)O

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InChI

InChI 1.03InChI=1S/C21H23N3O6/c1-4-23(5-2)13-7-9-14(10-8-13)30-15-11-16-18(25)17(21(27)29-6-3)20(26)24(28)19(16)22-12-15/h7-12,25,28H,4-6H2,1-3H3

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InChIKey

InChI 1.03ZAOGVQGDYHKJCT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1ethyl 6-[4-(diethylamino)phenoxy]-1,4-dihydroxy-2-oxo-1,8-naphthyridine-3-carboxylate

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PDB entries

Showing all 2 items

PDB-3lp2:
HIV-1 reverse transcriptase with inhibitor

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