Chemical Components in the PDB

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GSI : Summary

Code

GSI

One-letter code

X

Molecule name

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide
OpenEye OEToolkits 1.5.0 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-2-oxo-pyrrolidin-3-yl]ethanesulfonamide

Formula

C22 H25 Cl F N5 O3 S2

Formal charge

0

Molecular weight

526.047 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1sc(cc1)CCS(=O)(=O)NC4C(=O)N(c3ccc(n2ccnc2CN(C)C)cc3F)CC4
SMILES CACTVS 3.341 CN(C)Cc1nccn1c2ccc(N3CC[CH](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
SMILES OpenEye OEToolkits 1.5.0 CN(C)Cc1nccn1c2ccc(c(c2)F)N3CCC(C3=O)NS(=O)(=O)CCc4ccc(s4)Cl
Canonical SMILES CACTVS 3.341 CN(C)Cc1nccn1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)Cc1nccn1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl

IUPAC InChI

InChI=1S/C22H25ClFN5O3S2/c1-27(2)14-21-25-9-11-28(21)15-3-5-19(17(24)13-15)29-10-7-18(22(29)30)26-34(31,32)12-8-16-4-6-20(23)33-16/h3-6,9,11,13,18,26H,7-8,10,12,14H2,1-2H3/t18-/m0/s1

IUPAC InChI key

JENHCPNBBPPGMN-SFHVURJKSA-N
GSI

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-16

Last modified at

2019-01-15

Status

Released

Obsoleted

Not Assigned