QN3

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

Created:	2007-08-03
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where QN3 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	2
Bond Count	74
Aromatic Bond Count	24

2D diagram of QN3

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
Systematic Name (OpenEye OEToolkits)	2-chloro-N-[(3S,4S)-4-[(2-chlorophenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-N-(phenylmethyl)benzenesulfonamide
Formula	C₃₀ H₂₉ Cl₂ N₃ O₄ S₂
Molecular Weight	630.605
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	LCDFLCDWPLFFSC-NSOVKSMOSA-N

Related Resource References

Resource Name	Reference
PubChem	24764433
ChEMBL	CHEMBL1189750

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.