Chemical Components in the PDB

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8QC : Summary

Code

8QC

One-letter code

X

Molecule name

5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-bromanyl-2-methoxy-~{N}-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

Formula

C16 H16 Br N3 O4 S

Formal charge

0

Molecular weight

426.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br
Canonical SMILES CACTVS 3.385 CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br

IUPAC InChI

InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3

IUPAC InChI key

DVWBDPNOOAMAKK-UHFFFAOYSA-N
8QC

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-24

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned