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74B : Summary
Code
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74B
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One-letter code
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X
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Molecule name
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(4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
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Systematic names
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Formula
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C17 H19 F6 N3 O S
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Formal charge
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0
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Molecular weight
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427.408 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O2C(CC3C(c1c(cc(c(c1)CNCC(F)(F)F)F)F)(C2)N=C(SC3)N)CF |
SMILES
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CACTVS |
3.385 |
NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F |
SMILES
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OpenEye OEToolkits |
2.0.5 |
c1c(c(cc(c1C23COC(CC2CSC(=N3)N)CF)F)F)CNCC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
c1c(c(cc(c1[C@]23CO[C@H](C[C@H]2CSC(=N3)N)CF)F)F)CNCC(F)(F)F |
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IUPAC InChI | InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1 |
IUPAC InChI key | KXRWMDHPUURSND-USBNGQNGSA-N |
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wwPDB Information |
Atom count
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47 (28 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2016-08-23
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Last modified at
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2017-01-06
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Status
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Released
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Obsoleted
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Not Assigned
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