Chemical Components in the PDB

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J3Q : Summary

Code

J3Q

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H20 F3 N3 O4 S

Formal charge

0

Molecular weight

467.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)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)c4cc(F)c(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)c4cc(c(c(c4)F)F)F)O

IUPAC InChI

InChI=1S/C21H20F3N3O4S/c1-10-2-4-12(5-3-10)32-21-20(30)18(19(29)16(9-28)31-21)27-8-15(25-26-27)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,28-30H,9H2,1H3/t16-,18+,19+,20-,21+/m1/s1

IUPAC InChI key

QNVXTRRKWGDVAN-RQSWOZRGSA-N
J3Q

wwPDB Information

Atom count

52 (32 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