RQE

~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine

Created:	2022-12-06
Last modified:	2023-09-13

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1 entries where RQE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	25

2D diagram of RQE

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Chemical Component Summary
Name	~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
Systematic Name (OpenEye OEToolkits)	~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
Formula	C₂₁ H₂₂ N₁₀ O
Molecular Weight	430.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(nc23)N6CCOCC6
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5ccccc5n4)N6CCOCC6
Canonical SMILES	CACTVS	3.385	Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(nc23)N6CCOCC6
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5ccccc5n4)N6CCOCC6
InChI	InChI	1.06	InChI=1S/C21H22N10O/c1-29-12-14(10-24-29)31-13-23-18-19(22-11-17-25-15-4-2-3-5-16(15)26-17)27-21(28-20(18)31)30-6-8-32-9-7-30/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)(H,22,27,28)
InChIKey	InChI	1.06	JFGZKHLBVCENSW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168477814

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.