873

3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

Created:	2017-04-27
Last modified:	2018-03-07

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1 entries where 873 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	3
Bond Count	45
Aromatic Bond Count	6

2D diagram of 873

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Chemical Component Summary
Name	3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	3-[(2~{R})-2-oxidanyl-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
Formula	C₁₆ H₂₁ N₃ O₃
Molecular Weight	303.356
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH](C[CH]1NCCC[CH]1O)CN2C=Nc3ccccc3C2=O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)N(C=N2)CC(CC3C(CCCN3)O)O
Canonical SMILES	CACTVS	3.385	O[C@H](C[C@H]1NCCC[C@H]1O)CN2C=Nc3ccccc3C2=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)N(C=N2)C[C@@H](C[C@@H]3[C@@H](CCCN3)O)O
InChI	InChI	1.03	InChI=1S/C16H21N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t11-,14-,15-/m1/s1
InChIKey	InChI	1.03	QGNITGLZWOVTKR-KCPJHIHWSA-N

Related Resource References

Resource Name	Reference
PubChem	132451791

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.