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894 : Summary

Code

894

One-letter code

X

Molecule name

2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
OpenEye OEToolkits 1.5.0 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide

Formula

C17 H24 Cl N3 O5 S2

Formal charge

0

Molecular weight

449.973 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3
SMILES CACTVS 3.341 C[CH](N1CC[CH](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)CCc3ccc(s3)Cl
Canonical SMILES CACTVS 3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCc3ccc(s3)Cl

IUPAC InChI

InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1

IUPAC InChI key

IAUZEBLXCOCAFL-JSGCOSHPSA-N
894

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned