Chemical Components in the PDB

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M6R : Summary

Code

M6R

One-letter code

X

Molecule name

5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 5-amino-5-deoxy-1-O-phosphono-D-mannitol
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-amino-2,3,4,6-tetrahydroxy-hexyl] dihydrogen phosphate

Formula

C6 H16 N O8 P

Formal charge

0

Molecular weight

261.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)C(N)CO
SMILES CACTVS 3.341 N[CH](CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(C(COP(=O)(O)O)O)O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N)O

IUPAC InChI

InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1

IUPAC InChI key

LBNVXZROMBUNNQ-KVTDHHQDSA-N
M6R

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned