Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XX0 : Summary

Code

XX0

One-letter code

X

Molecule name

2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-(4-chloranyl-3-morpholin-4-ylsulfonyl-phenyl)ethanamide

Formula

C12 H14 Cl2 N2 O4 S

Formal charge

0

Molecular weight

353.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl
SMILES CACTVS 3.385 ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC2)Cl
Canonical SMILES CACTVS 3.385 ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC2)Cl

IUPAC InChI

InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)

IUPAC InChI key

DGQBLXIZLVFBCI-UHFFFAOYSA-N
XX0

wwPDB Information

Atom count

35 (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