QBU

N-(5-phenylpentyl)adenosine

Created:	2022-06-06
Last modified:	2023-01-11

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1 entries where QBU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	4
Bond Count	60
Aromatic Bond Count	16

2D diagram of QBU

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Chemical Component Summary
Name	N-(5-phenylpentyl)adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(5-phenylpentylamino)purin-9-yl]oxolane-3,4-diol
Formula	C₂₁ H₂₇ N₅ O₄
Molecular Weight	413.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)C(O)C1O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc23
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI	InChI	1.03	InChI=1S/C21H27N5O4/c27-11-15-17(28)18(29)21(30-15)26-13-25-16-19(23-12-24-20(16)26)22-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,17-18,21,27-29H,2,5-6,9-11H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
InChIKey	InChI	1.03	OWDHJJGXMJRIBB-QTQZEZTPSA-N

Related Resource References

Resource Name	Reference
PubChem	166449487

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.