Chemical Components in the PDB

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QE2 : Summary

Code

QE2

One-letter code

X

Molecule name

5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid

Formula

C17 H16 F N O4 S

Formal charge

0

Molecular weight

349.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)C(=O)O)NS(=O)(=O)c2ccc3c(c2)CCCC3
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1F)C(=O)O)NS(=O)(=O)c2ccc3c(c2)CCCC3

IUPAC InChI

InChI=1S/C17H16FNO4S/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/h5-10,19H,1-4H2,(H,20,21)

IUPAC InChI key

AUXOWHLXYGQIFM-UHFFFAOYSA-N
QE2

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-09

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned