Chemical Components in the PDB

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QEN : Summary

Code

QEN

One-letter code

X

Molecule name

5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid

Formula

C17 H12 Br N O4 S

Formal charge

0

Molecular weight

406.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3ccccc3c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(cc3C(=O)O)Br
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(cc3C(=O)O)Br

IUPAC InChI

InChI=1S/C17H12BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,19H,(H,20,21)

IUPAC InChI key

PWDMGXXYINBNBW-UHFFFAOYSA-N
QEN

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-10

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned