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- ChemComp-50M: (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 50M
NameName: (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione

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Chemical information

Composition
Formula: C17H18N4O6 / Number of atoms: 45 / Formula weight: 374.348 / Formal charge: 0
Others

5cdo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 50M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CDO
History
Create componentJul 9, 2015
Initial releaseDec 16, 2015
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 12.01C32C4(Cc1cc(ccc1N2CC(OC3C)C)[N+]([O-])=O)C(NC(=O)N=C4O)=O
CACTVS 3.385C[CH]1CN2[CH]([CH](C)O1)[C]3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)NC3=O)O
OpenEye OEToolkits 1.9.2CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O)N=C4O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN2[C@H]([C@H](C)O1)[C@]3(Cc4cc(ccc24)[N+]([O-])=O)C(=NC(=O)NC3=O)O
OpenEye OEToolkits 1.9.2C[C@@H]1CN2c3ccc(cc3C[C@]4([C@H]2[C@@H](O1)C)C(=O)NC(=O)N=C4O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1

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InChIKey

InChI 1.03DJZPHYIXNUOVJU-VYUIOLGVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
OpenEye OEToolkits 1.9.2(2R,4S,4aS,5R)-2,4-dimethyl-8-nitro-6'-oxidanyl-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'-dione

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PDB entries

Showing all 1 items

PDB-5cdo:
3.15A structure of QPT-1 with S.aureus DNA gyrase and DNA

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