QLL

2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol

Created:	2023-05-08
Last modified:	2023-06-14

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1 entries where QLL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	22

2D diagram of QLL

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Chemical Component Summary
Name	2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
Systematic Name (OpenEye OEToolkits)	5-methylsulfanyl-2-[(4-phenylmethoxy-1~{H}-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol
Formula	C₂₀ H₁₈ N₄ O₂ S₂
Molecular Weight	410.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21
SMILES	CACTVS	3.385	CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
SMILES	OpenEye OEToolkits	2.0.7	CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2
Canonical SMILES	CACTVS	3.385	CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2
InChI	InChI	1.06	InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25)
InChIKey	InChI	1.06	WPFAYHFCRNQLGD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168300860

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.