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- ChemComp-1L0: 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1L0
NameName: 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

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Chemical information

Composition
Formula: C21H21F2N5O4 / Number of atoms: 53 / Formula weight: 445.419 / Formal charge: 0
Others

7ouf

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1L0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OUF
History
Create componentJun 14, 2021
Initial releaseAug 18, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385CN(C)C(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7CN(C)C(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7CN(C)C(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O

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InChI

InChI 1.03InChI=1S/C21H21F2N5O4/c1-27(2)16(29)6-3-11-7-14-18(24)17(21(31)28(32)19(14)25-9-11)20(30)26-10-12-4-5-13(22)8-15(12)23/h4-5,7-9,32H,3,6,10,24H2,1-2H3,(H,26,30)

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InChIKey

InChI 1.03BZKKUHPYPOFQBB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ouf:
Structure of the STLV intasome:B56 complex bound to the strand-transfer inhibitor XZ450

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