Chemical Components in the PDB

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2OX : Summary

Code

2OX

One-letter code

X

Molecule name

(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.9.2 (2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol

Formula

C13 H16 N4 O2

Formal charge

0

Molecular weight

260.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O
SMILES CACTVS 3.385 C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CC1C(C(C(N1)c2cn(nn2)c3ccccc3)O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3ccccc3)O)O

IUPAC InChI

InChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1

IUPAC InChI key

HPPFSIKUULBMIZ-KNDHEWATSA-N
2OX

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-24

Last modified at

2014-07-10

Status

Released

Obsoleted

Not Assigned