Chemical Components in the PDB

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QSN : Summary

Code

QSN

One-letter code

X

Molecule name

N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
OpenEye OEToolkits 1.7.0 N-(6-imidazol-1-yl-7-nitro-2,4-dioxo-1H-quinazolin-3-yl)methanesulfonamide

Formula

C12 H10 N6 O6 S

Formal charge

0

Molecular weight

366.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)NS(=O)(=O)C
SMILES CACTVS 3.370 C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3

IUPAC InChI

InChI=1S/C12H10N6O6S/c1-25(23,24)15-17-11(19)7-4-9(16-3-2-13-6-16)10(18(21)22)5-8(7)14-12(17)20/h2-6,15H,1H3,(H,14,20)

IUPAC InChI key

CSIKZRHFFDICGQ-UHFFFAOYSA-N
QSN

wwPDB Information

Atom count

35 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned