SI6

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

Created:	2015-01-26
Last modified:	2015-05-20

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1 entries where SI6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	3
Bond Count	43
Aromatic Bond Count	11

2D diagram of SI6

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Chemical Component Summary
Name	(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
Systematic Name (OpenEye OEToolkits)	(4aR,6R,8aS)-8a-[2,4-bis(fluoranyl)phenyl]-6-(1H-pyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
Formula	C₁₆ H₁₆ F₂ N₄ O S
Molecular Weight	350.386
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N
SMILES	CACTVS	3.385	NC1=N[C]2(CO[CH](C[CH]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4
Canonical SMILES	CACTVS	3.385	NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4
InChI	InChI	1.03	InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1
InChIKey	InChI	1.03	KLYAOLDBWRAAEM-JJMVLAAESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3422239
PubChem	91757962
ChEMBL	CHEMBL3422239

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