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H5Z : Summary

Code

H5Z

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

Formula

C21 H18 F5 N3 O4 S

Formal charge

0

Molecular weight

503.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F)cc1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)F)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)c4c(F)c(F)c(F)c(F)c4F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)F)F)F)O

IUPAC InChI

InChI=1S/C21H18F5N3O4S/c1-8-2-4-9(5-3-8)34-21-20(32)18(19(31)11(7-30)33-21)29-6-10(27-28-29)12-13(22)15(24)17(26)16(25)14(12)23/h2-6,11,18-21,30-32H,7H2,1H3/t11-,18+,19+,20-,21+/m1/s1

IUPAC InChI key

ZXTKEPHLSBIIAZ-WZZIOWGKSA-N
H5Z

wwPDB Information

Atom count

52 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-16

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned