Chemical Components in the PDB

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8PU : Summary

Code

8PU

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C15 H13 Br N2 O5 S

Formal charge

0

Molecular weight

413.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br
Canonical SMILES CACTVS 3.385 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br

IUPAC InChI

InChI=1S/C15H13BrN2O5S/c1-8-10-6-11(12(19)7-14(10)23-17-8)18-24(20,21)15-5-9(16)3-4-13(15)22-2/h3-7,18-19H,1-2H3

IUPAC InChI key

DNDCWZOTYLDTCC-UHFFFAOYSA-N
8PU

wwPDB Information

Atom count

37 (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