Q3V

N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine

Created:	2022-06-01
Last modified:	2023-05-17

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2 entries where Q3V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	4
Bond Count	48
Aromatic Bond Count	10

2D diagram of Q3V

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Chemical Component Summary
Name	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(~{E})-3-methyl-4-oxidanyl-but-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
Formula	C₁₅ H₂₁ N₅ O₅
Molecular Weight	351.358
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C/C(CO)=C\CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
SMILES	CACTVS	3.385	CC(CO)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)CO
Canonical SMILES	CACTVS	3.385	CC(/CO)=C\CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C/C(=C\CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
InChI	InChI	1.03	InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
InChIKey	InChI	1.03	GOSWTRUMMSCNCW-HNNGNKQASA-N

Related Resource References

Resource Name	Reference
PubChem	162968849

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.