Chemical Components in the PDB

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MBE : Summary

Code

MBE

One-letter code

X

Molecule name

4-nitrophenyl beta-D-mannopyranoside

Synonyms

4-Nitrophenyl-beta-D-mannopyranoside
4-nitrophenyl beta-D-mannoside
4-nitrophenyl D-mannoside
4-nitrophenyl mannoside

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{R},3~{S},4~{S},5~{S},6~{S})-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 CACTVS 3.385 OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.5 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 2.0.5 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-LDMBFOFVSA-N
MBE

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

BMA

Defined at

2016-07-07

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned