Chemical Components in the PDB

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OR7 : Summary

Code

OR7

One-letter code

X

Molecule name

2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-[4-chloranyl-3-[2-methoxyethyl(methyl)sulfamoyl]phenyl]ethanamide

Formula

C12 H16 Cl2 N2 O4 S

Formal charge

0

Molecular weight

355.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)N(C)CCOC)=O)Cl
SMILES CACTVS 3.385 COCCN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
SMILES OpenEye OEToolkits 2.0.7 CN(CCOC)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl
Canonical SMILES CACTVS 3.385 COCCN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CCOC)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl

IUPAC InChI

InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)

IUPAC InChI key

ADUIOJAMEFYIGZ-UHFFFAOYSA-N
OR7

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-03

Last modified at

2019-07-19

Status

Released

Obsoleted

Not Assigned