Chemical Components in the PDB

pdbe.org/chem
spacer

8Q3 : Summary

Code

8Q3

One-letter code

X

Molecule name

5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

Systematic names

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

Formula

C16 H15 Br N2 O4 S

Formal charge

0

Molecular weight

411.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C
Canonical SMILES CACTVS 3.385 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C

IUPAC InChI

InChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3

IUPAC InChI key

RCOJVDOCGJOAAU-UHFFFAOYSA-N
8Q3

wwPDB Information

Atom count

39 (24 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