6KO

[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate

Created:	2016-04-22
Last modified:	2016-05-25

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1 entries where 6KO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	16

2D diagram of 6KO

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Chemical Component Summary
Name	[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
Systematic Name (OpenEye OEToolkits)	[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
Formula	C₁₈ H₁₉ N₅ O₃
Molecular Weight	353.375
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23)c(OC)ccc4
SMILES	CACTVS	3.385	COc1ccccc1C(=O)OC[CH]2CCCN2c3ccnc4ncnn34
SMILES	OpenEye OEToolkits	2.0.4	COc1ccccc1C(=O)OCC2CCCN2c3ccnc4n3ncn4
Canonical SMILES	CACTVS	3.385	COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34
Canonical SMILES	OpenEye OEToolkits	2.0.4	COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4n3ncn4
InChI	InChI	1.03	InChI=1S/C18H19N5O3/c1-25-15-7-3-2-6-14(15)17(24)26-11-13-5-4-10-22(13)16-8-9-19-18-20-12-21-23(16)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m1/s1
InChIKey	InChI	1.03	QRTGQCHFTKWKOO-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	137348477

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