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- ChemComp-WA5: 4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: WA5
NameName: 4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

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Chemical information

Composition
Formula: C16H12F2N4O3 / Number of atoms: 37 / Formula weight: 346.288 / Formal charge: 0
Others

5frm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WA5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FRM
History
Create componentDec 21, 2015
Initial releaseFeb 17, 2016
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

CACTVS 3.385ON1C(=O)[CH](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
OpenEye OEToolkits 1.7.6c1cc2c(nc1)N(C(=O)C(C2=N)C(=O)NCc3ccc(cc3F)F)O

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SMILES CANONICAL

CACTVS 3.385ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
OpenEye OEToolkits 1.7.6[H]/N=C/1\c2cccnc2N(C(=O)C1C(=O)NCc3ccc(cc3F)F)O

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InChI

InChI 1.03InChI=1S/C16H12F2N4O3/c17-9-4-3-8(11(18)6-9)7-21-15(23)12-13(19)10-2-1-5-20-14(10)22(25)16(12)24/h1-6,12,19,25H,7H2,(H,21,23)/b19-13+/t12-/m1/s1

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InChIKey

InChI 1.03KQQAEMXQZXBXSU-MCMJHOFTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5frm:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ384 (compound 4a)

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