ZRD

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

Created:	2021-05-25
Last modified:	2021-07-14

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1 entries where ZRD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	2
Bond Count	38
Aromatic Bond Count	11

2D diagram of ZRD

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Chemical Component Summary
Name	(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-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-(5-fluoranylpyrimidin-2-yl)-7~{a}-(1,2-thiazol-5-yl)-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
Formula	C₁₃ H₁₃ F N₆ S₂
Molecular Weight	336.411
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cnc(nc1)N1CC2(N=C(N)SCC2C1)c1ccns1
SMILES	CACTVS	3.385	NC1=N[C]2(CN(C[CH]2CS1)c3ncc(F)cn3)c4sncc4
SMILES	OpenEye OEToolkits	2.0.7	c1cnsc1C23CN(CC2CSC(=N3)N)c4ncc(cn4)F
Canonical SMILES	CACTVS	3.385	NC1=N[C@]2(CN(C[C@H]2CS1)c3ncc(F)cn3)c4sncc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cnsc1[C@]23CN(C[C@H]2CSC(=N3)N)c4ncc(cn4)F
InChI	InChI	1.03	InChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1
InChIKey	InChI	1.03	JTNSTOMSFFQQFP-SDBXPKJASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3704998
PubChem	71738999
ChEMBL	CHEMBL3704998

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