RVQ

~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-yl-purin-6-amine

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

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1 entries where RVQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	20

2D diagram of RVQ

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Chemical Component Summary
Name	~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-yl-purin-6-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-yl-purin-6-amine
Formula	C₂₀ H₂₂ Cl₂ N₈ O
Molecular Weight	461.348
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)n1cnc2c(NCc3[nH]c4cc(Cl)c(Cl)cc4n3)nc(nc12)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1cnc2c1nc(nc2NCc3[nH]c4cc(c(cc4n3)Cl)Cl)N5CCOCC5
Canonical SMILES	CACTVS	3.385	CC(C)n1cnc2c(NCc3[nH]c4cc(Cl)c(Cl)cc4n3)nc(nc12)N5CCOCC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1cnc2c1nc(nc2NCc3[nH]c4cc(c(cc4n3)Cl)Cl)N5CCOCC5
InChI	InChI	1.06	InChI=1S/C20H22Cl2N8O/c1-11(2)30-10-24-17-18(27-20(28-19(17)30)29-3-5-31-6-4-29)23-9-16-25-14-7-12(21)13(22)8-15(14)26-16/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,26)(H,23,27,28)
InChIKey	InChI	1.06	DPCUNIIUTMKIKJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168477821

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.