Chemical Components in the PDB

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JN2 : Summary

Code

JN2

One-letter code

X

Molecule name

3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide

Formula

C19 H20 F N O6

Formal charge

0

Molecular weight

377.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F)cc3)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)NC2C(C(C(C(O2)CO)O)O)O)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](NC(=O)c2cccc(c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C19H20FNO6/c20-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(26)21-19-17(25)16(24)15(23)14(9-22)27-19/h1-8,14-17,19,22-25H,9H2,(H,21,26)/t14-,15-,16+,17-,19-/m1/s1

IUPAC InChI key

ZNFXGMNTWYBCJQ-OGJJZOIMSA-N
JN2

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-13

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned