QAY

8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

Created:	2015-12-03
Last modified:	2016-01-20

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1 entries where QAY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	11

2D diagram of QAY

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Chemical Component Summary
Name	8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
Formula	C₁₂ H₁₂ N₆ O
Molecular Weight	256.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NCCc1cnn(c1)c2nccc3C(=O)NC=Nc23
SMILES	OpenEye OEToolkits	1.7.6	c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN
Canonical SMILES	CACTVS	3.385	NCCc1cnn(c1)c2nccc3C(=O)NC=Nc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN
InChI	InChI	1.03	InChI=1S/C12H12N6O/c13-3-1-8-5-17-18(6-8)11-10-9(2-4-14-11)12(19)16-7-15-10/h2,4-7H,1,3,13H2,(H,15,16,19)
InChIKey	InChI	1.03	YNSLRVQPGFUMPO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	112499949, 135567127

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.