Chemical Components in the PDB

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9PG : Summary

Code

9PG

One-letter code

X

Molecule name

4-nitrophenyl alpha-D-galactopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 4-nitrophenyl alpha-D-galactopyranoside
OpenEye OEToolkits 1.9.2 (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

Formula

C12 H15 N O8

Formal charge

0

Molecular weight

301.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C1OC(C(C(C1O)O)O)Oc2ccc([N+]([O-])=O)cc2)O
SMILES CACTVS 3.385 OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1

IUPAC InChI key

IFBHRQDFSNCLOZ-IIRVCBMXSA-N
9PG

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-22

Last modified at

2015-07-24

Status

Released

Obsoleted

Not Assigned