Chemical Components in the PDB

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J8N : Summary

Code

J8N

One-letter code

X

Molecule name

4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide

Formula

C16 H17 Cl N2 O4 S2

Formal charge

0

Molecular weight

400.9 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O)N)Cl
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O)N)Cl

IUPAC InChI

InChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23)

IUPAC InChI key

BMTAXVGCZUSPJX-UHFFFAOYSA-N
J8N

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-11

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned