Chemical Components in the PDB

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  • NAA (Stereoisomer)
  • A2G (Stereoisomer)
  • LXZ (Stereoisomer)
  • NGA (Stereoisomer)
  • NDG (Stereoisomer)
  • LXB (Stereoisomer)
  • NGZ (Stereoisomer)
  • HSQ (Stereoisomer)
  • NAG (Stereoisomer)
  • BM7 (Stereoisomer)

BM3 : Summary

Code

BM3

One-letter code

X

Molecule name

2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetylamino)-2-deoxy-alpha-D-mannopyranose
OpenEye OEToolkits 1.5.0 N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide

Formula

C8 H15 N O6

Formal charge

0

Molecular weight

221.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1C(O)C(O)C(OC1O)CO)C
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C(C(OC1O)CO)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O

IUPAC InChI

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1

IUPAC InChI key

OVRNDRQMDRJTHS-UOLFYFMNSA-N
BM3

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned