Chemical Components in the PDB

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BJ1 : Summary

Code

BJ1

One-letter code

X

Molecule name

(1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2S,3R,4S)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5-trihydroxy-pentan-3-yl] sulfate

Formula

C10 H20 O10 S2

Formal charge

0

Molecular weight

364.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO
SMILES OpenEye OEToolkits 1.7.0 C1C(C(C([S+]1CC(C(C(CO)O)OS(=O)(=O)[O-])O)CO)O)O
Canonical SMILES CACTVS 3.352 OC[C@H](O)[C@@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
Canonical SMILES OpenEye OEToolkits 1.7.0 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@@H]([C@H](CO)O)OS(=O)(=O)[O-])O)CO)O)O

IUPAC InChI

InChI=1S/C10H20O10S2/c11-1-5(13)10(20-22(17,18)19)7(15)4-21-3-6(14)9(16)8(21)2-12/h5-16H,1-4H2/t5-,6+,7+,8+,9-,10+,21-/m0/s1

IUPAC InChI key

RJAPJYRCCYZVIU-BZCOVLGNSA-N
BJ1

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned