Chemical Components in the PDB

pdbe.org/chem
spacer

8P9 : Summary

Code

8P9

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H15 Cl N2 O5 S

Formal charge

0

Molecular weight

382.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)ccc3OC
SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Cl
Canonical SMILES CACTVS 3.385 COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)ccc3OC
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Cl

IUPAC InChI

InChI=1S/C16H15ClN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3

IUPAC InChI key

GQQJZVWZPCHJLA-UHFFFAOYSA-N
8P9

wwPDB Information

Atom count

40 (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