Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VN0 : Summary

Code

VN0

One-letter code

X

Molecule name

(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(methylaminomethyl)pyrrolidine-3,4-diol

Formula

C7 H16 N2 O3

Formal charge

0

Molecular weight

176.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC[CH]1N[CH](CO)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CNCC1C(C(C(N1)CO)O)O
Canonical SMILES CACTVS 3.385 CNC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O

IUPAC InChI

InChI=1S/C7H16N2O3/c1-8-2-4-6(11)7(12)5(3-10)9-4/h4-12H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1

IUPAC InChI key

LPOCSFFEUYJDFL-GBNDHIKLSA-N
VN0

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-31

Last modified at

2024-04-05

Status

Released

Obsoleted

Not Assigned