Chemical Components in the PDB

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898 : Summary

Code

898

One-letter code

X

Molecule name

(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide
OpenEye OEToolkits 1.6.1 (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1S)-1-dimethylaminoethyl]-2-fluoro-phenyl]-2-oxo-pyrrolidin-3-yl]ethenesulfonamide

Formula

C20 H23 Cl F N3 O3 S2

Formal charge

0

Molecular weight

471.996 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C)CC2)cc3
SMILES CACTVS 3.352 C[CH](N(C)C)c1ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1
SMILES OpenEye OEToolkits 1.6.1 CC(c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl)N(C)C
Canonical SMILES CACTVS 3.352 C[C@H](N(C)C)c1ccc(N2CC[C@H](N[S](=O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@@H](c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C\c3ccc(s3)Cl)N(C)C

IUPAC InChI

InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17-/m0/s1

IUPAC InChI key

AFDHTIFDRFSZDA-WZMLOTFKSA-N
898

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned