Chemical Components in the PDB

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KRY : Summary

Code

KRY

One-letter code

X

Molecule name

4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 4-[3-[2,4-bis(fluoranyl)phenyl]-2-oxidanylidene-imidazol-1-yl]benzenesulfonamide

Formula

C15 H11 F2 N3 O3 S

Formal charge

0

Molecular weight

351.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(F)ccc1N2C(N(C=C2)c3ccc(S(=O)(=O)N)cc3)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)N2C=CN(C2=O)c3ccc(F)cc3F
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N2C=CN(C2=O)c3ccc(cc3F)F)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)N2C=CN(C2=O)c3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1N2C=CN(C2=O)c3ccc(cc3F)F)S(=O)(=O)N

IUPAC InChI

InChI=1S/C15H11F2N3O3S/c16-10-1-6-14(13(17)9-10)20-8-7-19(15(20)21)11-2-4-12(5-3-11)24(18,22)23/h1-9H,(H2,18,22,23)

IUPAC InChI key

GEYINGHKGSVZTE-UHFFFAOYSA-N
KRY

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-10

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned