Chemical Components in the PDB

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JR4 : Summary

Code

JR4

One-letter code

X

Molecule name

~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide

Formula

C17 H18 F N3 O3 S

Formal charge

0

Molecular weight

363.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1S(=O)(=O)NCc3ccc(cc3)F)N(C(=O)N2C)C
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1S(=O)(=O)NCc3ccc(cc3)F)N(C(=O)N2C)C

IUPAC InChI

InChI=1S/C17H18FN3O3S/c1-11-8-14-15(21(3)17(22)20(14)2)9-16(11)25(23,24)19-10-12-4-6-13(18)7-5-12/h4-9,19H,10H2,1-3H3

IUPAC InChI key

HJRSXSGULYKETP-UHFFFAOYSA-N
JR4

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-16

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned