Chemical Components in the PDB

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BXD : Summary

Code

BXD

One-letter code

X

Molecule name

(3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-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-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-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-[(2R)-3-ethoxy-1,1,1-tris(fluoranyl)propan-2-yl]oxy-5-fluoranyl-phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)thian-4-ol

Formula

C28 H38 F4 N2 O5 S

Formal charge

0

Molecular weight

590.67 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COCC)c3
SMILES CACTVS 3.370 CCOC[CH](Oc1cc(C[CH]2C[S](=O)(=O)C[CH](NCc3cccc(c3)C(C)(C)C)[CH]2O)cc(F)c1N)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CCOCC(C(F)(F)F)Oc1cc(cc(c1N)F)CC2CS(=O)(=O)CC(C2O)NCc3cccc(c3)C(C)(C)C
Canonical SMILES CACTVS 3.370 CCOC[C@@H](Oc1cc(C[C@@H]2C[S](=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC[C@H](C(F)(F)F)Oc1cc(cc(c1N)F)C[C@@H]2CS(=O)(=O)C[C@@H]([C@H]2O)NCc3cccc(c3)C(C)(C)C

IUPAC InChI

InChI=1S/C28H38F4N2O5S/c1-5-38-14-24(28(30,31)32)39-23-12-18(11-21(29)25(23)33)9-19-15-40(36,37)16-22(26(19)35)34-13-17-7-6-8-20(10-17)27(2,3)4/h6-8,10-12,19,22,24,26,34-35H,5,9,13-16,33H2,1-4H3/t19-,22+,24-,26+/m1/s1

IUPAC InChI key

UJZFSYZNJMWXJO-NJONLQHESA-N
BXD

wwPDB Information

Atom count

78 (40 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