Chemical Components in the PDB

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8KX : Summary

Code

8KX

One-letter code

X

Molecule name

3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide

Formula

C21 H12 F3 N O6 S

Formal charge

0

Molecular weight

463.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)Nc4ccc(cc4)C(F)(F)F
Canonical SMILES CACTVS 3.385 Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)Nc4ccc(cc4)C(F)(F)F

IUPAC InChI

InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H

IUPAC InChI key

XKVNBCMGEUDKNP-UHFFFAOYSA-N
8KX

wwPDB Information

Atom count

44 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned