Chemical Components in the PDB

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KUB : Summary

Code

KUB

One-letter code

X

Molecule name

4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide

Formula

C17 H13 Cl F3 N3 O2 S2

Formal charge

0

Molecular weight

447.882 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
SMILES OpenEye OEToolkits 2.0.7 CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
Canonical SMILES CACTVS 3.385 C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F

IUPAC InChI

InChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1

IUPAC InChI key

KLWKJFRXLGLTIH-VIFPVBQESA-N
KUB

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-26

Last modified at

2019-09-27

Status

Released

Obsoleted

Not Assigned