T6X

(2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

Created:	2022-12-21
Last modified:	2023-09-20

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1 entries where T6X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	1
Bond Count	73
Aromatic Bond Count	21

2D diagram of T6X

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Chemical Component Summary
Name	(2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula	C₂₇ H₃₆ N₆ O
Molecular Weight	460.614
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1
SMILES	OpenEye OEToolkits	2.0.7	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4
Canonical SMILES	CACTVS	3.385	CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4
InChI	InChI	1.06	InChI=1S/C27H36N6O/c1-4-22(17-34)30-27-31-25(24-26(32-27)33(18-29-24)19(2)3)28-16-9-5-6-11-20-13-10-14-21-12-7-8-15-23(20)21/h7-8,10,12-15,18-19,22,34H,4-6,9,11,16-17H2,1-3H3,(H2,28,30,31,32)/t22-/m1/s1
InChIKey	InChI	1.06	VMZLWLKLMRYJFQ-JOCHJYFZSA-N

Related Resource References

Resource Name	Reference
PubChem	168490156

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.