Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

74B : Summary

Code

74B

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 12.01 (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
OpenEye OEToolkits 2.0.5 (4~{a}~{R},6~{R},8~{a}~{S})-8~{a}-[2,4-bis(fluoranyl)-5-[[2,2,2-tris(fluoranyl)ethylamino]methyl]phenyl]-6-(fluoranylmethyl)-4~{a},5,6,8-tetrahydro-4~{H}-pyrano[3,4-d][1,3]thiazin-2-amine

Formula

C17 H19 F6 N3 O S

Formal charge

0

Molecular weight

427.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O2C(CC3C(c1c(cc(c(c1)CNCC(F)(F)F)F)F)(C2)N=C(SC3)N)CF
SMILES CACTVS 3.385 NC1=N[C]2(CO[CH](CF)C[CH]2CS1)c3cc(CNCC(F)(F)F)c(F)cc3F
SMILES OpenEye OEToolkits 2.0.5 c1c(c(cc(c1C23COC(CC2CSC(=N3)N)CF)F)F)CNCC(F)(F)F
Canonical SMILES 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 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

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
74B

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-23

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned