Chemical Components in the PDB

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J5E : Summary

Code

J5E

One-letter code

X

Molecule name

(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol

Formula

C21 H21 F2 N3 O4 S

Formal charge

0

Molecular weight

449.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O
Canonical SMILES CACTVS 3.385 Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O

IUPAC InChI

InChI=1S/C21H21F2N3O4S/c1-11-2-5-13(6-3-11)31-21-20(29)18(19(28)17(10-27)30-21)26-9-16(24-25-26)12-4-7-14(22)15(23)8-12/h2-9,17-21,27-29H,10H2,1H3/t17-,18+,19+,20-,21+/m1/s1

IUPAC InChI key

DWZCKGAEDMIIIZ-IFLJBQAJSA-N
J5E

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-01

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned