PQW

N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide

Created:	2014-06-18
Last modified:	2014-08-20

Find Related PDB Entry
3 entries where PQW 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	63
Chiral Atom Count	2
Bond Count	67
Aromatic Bond Count	22

2D diagram of PQW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide
Systematic Name (OpenEye OEToolkits)	N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide
Formula	C₂₇ H₂₇ N₅ O₂ S₂
Molecular Weight	517.666
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(/c4ccc(OCC3NCC(Oc2cccc(NC(=[N@H])c1sccc1)c2)C3)cc4)=C(\N)c5sccc5
SMILES	CACTVS	3.385	NC(=Nc1ccc(OC[CH]2C[CH](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)OC2CC(NC2)COc3ccc(cc3)N=C(c4cccs4)N)NC(=N)c5cccs5
Canonical SMILES	CACTVS	3.385	NC(=Nc1ccc(OC[C@@H]2C[C@H](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1cccs1)\Nc2cccc(c2)O[C@@H]3C[C@H](NC3)COc4ccc(cc4)N=C(c5cccs5)N
InChI	InChI	1.03	InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1
InChIKey	InChI	1.03	MVLJJSCAHWVTFO-NZQKXSOJSA-N

Related Resource References

Resource Name	Reference
PubChem	76936800
ChEMBL	CHEMBL3327299

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.