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- ChemComp-BA5: methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: BA5
NameName: methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
Synonyms: XZ462

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Chemical information

Composition
Formula: C10H9N3O4 / Number of atoms: 26 / Formula weight: 235.196 / Formal charge: 0
Others

6eli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BA5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ELI
History
Create componentSep 29, 2017
Initial releaseApr 11, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / PubChem / 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 3.385COC(=O)C1=C(N)c2cccnc2N(O)C1=O
OpenEye OEToolkits 2.0.6COC(=O)C1=C(c2cccnc2N(C1=O)O)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1=C(N)c2cccnc2N(O)C1=O
OpenEye OEToolkits 2.0.6COC(=O)C1=C(c2cccnc2N(C1=O)O)N

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InChI

InChI 1.03InChI=1S/C10H9N3O4/c1-17-10(15)6-7(11)5-3-2-4-12-8(5)13(16)9(6)14/h2-4,16H,11H2,1H3

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InChIKey

InChI 1.03DNQZHISFLXUWFF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6eli:
Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462

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