Chemical Components in the PDB

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EM5 : Summary

Code

EM5

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

Formula

C15 H22 Cl N3 O4 S

Formal charge

0

Molecular weight

375.871 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1c(c(cc(c1S(=O)(=O)N)Cl)NC2CCCCC2)C(=O)NCCO
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(c(cc(c1S(=O)(=O)N)Cl)NC2CCCCC2)C(=O)NCCO

IUPAC InChI

InChI=1S/C15H22ClN3O4S/c16-12-9-13(19-10-4-2-1-3-5-10)11(15(21)18-6-7-20)8-14(12)24(17,22)23/h8-10,19-20H,1-7H2,(H,18,21)(H2,17,22,23)

IUPAC InChI key

MDLHQNNKYAWRKZ-UHFFFAOYSA-N
EM5

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-29

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned