Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EA3 : Summary

Code

EA3

One-letter code

X

Molecule name

4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

Formula

C15 H21 Cl N2 O4 S2

Formal charge

0

Molecular weight

392.921 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO

IUPAC InChI

InChI=1S/C15H21ClN2O4S2/c16-12-9-13(23-10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)24(17,21)22/h8-10,19H,1-7H2,(H,18,20)(H2,17,21,22)

IUPAC InChI key

PSEDAEWMXCWYRT-UHFFFAOYSA-N
EA3

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-27

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned