ZQS

(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

Created:	2021-05-21
Last modified:	2021-07-21

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1 entries where ZQS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	2
Bond Count	39
Aromatic Bond Count	11

2D diagram of ZQS

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Chemical Component Summary
Name	(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
Systematic Name (OpenEye OEToolkits)	(4~{a}~{R},7~{a}~{R})-6-pyrimidin-2-yl-7~{a}-thiophen-2-yl-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
Formula	C₁₄ H₁₅ N₅ S₂
Molecular Weight	317.432
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC1=NC2(CN(CC2CS1)c1ncccn1)c1cccs1
SMILES	CACTVS	3.385	NC1=N[C]2(CN(C[CH]2CS1)c3ncccn3)c4sccc4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)C23CN(CC2CSC(=N3)N)c4ncccn4
Canonical SMILES	CACTVS	3.385	NC1=N[C@]2(CN(C[C@H]2CS1)c3ncccn3)c4sccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)[C@]23CN(C[C@H]2CSC(=N3)N)c4ncccn4
InChI	InChI	1.03	InChI=1S/C14H15N5S2/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13/h1-6,10H,7-9H2,(H2,15,18)/t10-,14-/m0/s1
InChIKey	InChI	1.03	GFWNXZDRVLVYFN-HZMBPMFUSA-N

Related Resource References

Resource Name	Reference
PubChem	78318700

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