Chemical Components in the PDB

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1YU : Summary

Code

1YU

One-letter code

X

Molecule name

(1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
OpenEye OEToolkits 1.7.6 (1S,3S,4S,5R)-3-[[4-azanyl-3-fluoranyl-5-[1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yloxy]phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxidanylidene-thian-4-ol

Formula

C26 H31 F7 N2 O3 S

Formal charge

0

Molecular weight

584.59 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3
SMILES CACTVS 3.385 CC(C)(C)c1cccc(CN[CH]2C[S](=O)C[CH](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[CH]2O)c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CNC2CS(=O)CC(C2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(C)(C)c1cccc(CN[C@H]2C[S@@](=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CN[C@H]2C[S@@](=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)OC(C(F)(F)F)C(F)(F)F

IUPAC InChI

InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39+/m1/s1

IUPAC InChI key

SVZBUJIOBQPGEC-DAMLKHMOSA-N
1YU

wwPDB Information

Atom count

70 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-08

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned