Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

56N : Summary

Code

56N

One-letter code

X

Molecule name

phenyl beta-D-galactopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl beta-D-galactopyranoside
OpenEye OEToolkits 1.9.2 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol

Formula

C12 H16 O6

Formal charge

0

Molecular weight

256.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(OC(C(O)C1O)CO)Oc2ccccc2
SMILES CACTVS 3.385 OC[CH]1O[CH](Oc2ccccc2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1

IUPAC InChI key

NEZJDVYDSZTRFS-YBXAARCKSA-N
56N

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GAL

Defined at

2015-08-05

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned