Chemical Components in the PDB

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BXQ : Summary

Code

BXQ

One-letter code

X

Molecule name

(3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
OpenEye OEToolkits 1.7.6 (3S,4S,5R)-3-[[4-azanyl-3-fluoranyl-5-[(2S)-3,3,3-tris(fluoranyl)-2-oxidanyl-propyl]phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)thian-4-ol

Formula

C26 H34 F4 N2 O4 S

Formal charge

0

Molecular weight

546.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(c(N)c(F)c3)CC(O)C(F)(F)F
SMILES CACTVS 3.370 CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c(N)c(C[CH](O)C(F)(F)F)c3)[CH]2O)c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)F)N)CC(C(F)(F)F)O
Canonical SMILES CACTVS 3.370 CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)F)N)C[C@@H](C(F)(F)F)O

IUPAC InChI

InChI=1S/C26H34F4N2O4S/c1-25(2,3)19-6-4-5-15(9-19)12-32-21-14-37(35,36)13-18(24(21)34)8-16-7-17(23(31)20(27)10-16)11-22(33)26(28,29)30/h4-7,9-10,18,21-22,24,32-34H,8,11-14,31H2,1-3H3/t18-,21+,22+,24+/m1/s1

IUPAC InChI key

GCVKLIOGBJALOK-VPJOFFEXSA-N
BXQ

wwPDB Information

Atom count

71 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-13

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned