Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QN3 : Summary

Code

QN3

One-letter code

X

Molecule name

N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
OpenEye OEToolkits 1.5.0 2-chloro-N-[(3S,4S)-4-[(2-chlorophenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-N-(phenylmethyl)benzenesulfonamide

Formula

C30 H29 Cl2 N3 O4 S2

Formal charge

0

Molecular weight

630.605 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc2Cl)CNC3)Cc4ccccc4)c5ccccc5Cl
SMILES CACTVS 3.341 Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc5Cl
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccccc4Cl)S(=O)(=O)c5ccccc5Cl
Canonical SMILES CACTVS 3.341 Clc1ccccc1[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccccc5Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccccc4Cl)S(=O)(=O)c5ccccc5Cl

IUPAC InChI

InChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1

IUPAC InChI key

LCDFLCDWPLFFSC-NSOVKSMOSA-N
QN3

wwPDB Information

Atom count

70 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned