RQ9

(2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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

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1 entries where RQ9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	21

2D diagram of RQ9

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Chemical Component Summary
Name	(2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula	C₂₂ H₂₇ Cl N₈ O
Molecular Weight	454.956
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
Canonical SMILES	CACTVS	3.385	CC[C@H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
InChI	InChI	1.06	InChI=1S/C22H27ClN8O/c1-4-16(12-32)26-22-27-20(19-21(28-22)30(13-25-19)14(2)3)24-11-17-8-9-31(29-17)18-7-5-6-15(23)10-18/h5-10,13-14,16,32H,4,11-12H2,1-3H3,(H2,24,26,27,28)/t16-/m1/s1
InChIKey	InChI	1.06	XQOCHZAMFJBROM-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	168477813

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.