5QG

3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

Created:	2015-11-10
Last modified:	2016-04-06

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1 entries where 5QG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	12

2D diagram of 5QG

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Chemical Component Summary
Name	3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Systematic Name (OpenEye OEToolkits)	3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Formula	C₂₃ H₂₇ N₃ O₂ S
Molecular Weight	409.544
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.4	CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C
Canonical SMILES	CACTVS	3.385	CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C
InChI	InChI	1.03	InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3
InChIKey	InChI	1.03	CITLGGQQUFMBKB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1289417
ChEMBL	CHEMBL3401827

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