QWI

6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE

Created:	2013-02-20
Last modified:	2014-09-05

Find Related PDB Entry
1 entries where QWI 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	50
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	16

2D diagram of QWI

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
Systematic Name (OpenEye OEToolkits)	(4R)-4-phenyl-9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane
Formula	C₂₀ H₂₄ N₆
Molecular Weight	348.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n5c1c(ncnc1N4CCC3(NCCC(c2ccccc2)C3)CC4)nc5
SMILES	CACTVS	3.385	C1C[CH](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4
Canonical SMILES	CACTVS	3.385	C1C[C@H](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4
InChI	InChI	1.03	InChI=1S/C20H24N6/c1-2-4-15(5-3-1)16-6-9-25-20(12-16)7-10-26(11-8-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14,16,25H,6-12H2,(H,21,22,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	BBLBYIXSHRFYPM-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	70789257

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.