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54Q : Summary

Code

54Q

One-letter code

X

Molecule name

(2R,4S,4aS)-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',6'(1'H,3'H)-trione

Systematic names

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

Formula

C17 H18 N4 O6

Formal charge

0

Molecular weight

374.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+](c1ccc2c(c1)CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-]
SMILES CACTVS 3.385 C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=O)NC(=O)NC3=O
SMILES OpenEye OEToolkits 1.9.2 CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O)NC4=O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=O)NC(=O)NC3=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]1CN2c3ccc(cc3CC4([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC4=O)[N+](=O)[O-]

IUPAC InChI

InChI=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

IUPAC InChI key

DJZPHYIXNUOVJU-VYUIOLGVSA-N
54Q

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-24

Last modified at

2015-12-11

Status

Released

Obsoleted

Not Assigned