Chemical Components in the PDB

pdbe.org/chem
spacer

9WJ : Summary

Code

9WJ

One-letter code

X

Molecule name

4-(acetylamino)-4,6-dideoxy-beta-D-mannopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(acetylamino)-4,6-dideoxy-beta-D-mannopyranose
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{R})-2-methyl-4,5,6-tris(oxidanyl)oxan-3-yl]ethanamide

Formula

C8 H15 N O5

Formal charge

0

Molecular weight

205.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(C(OC(C1NC(=O)C)C)O)O
SMILES CACTVS 3.385 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC1C(C(C(C(O1)O)O)O)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)NC(=O)C

IUPAC InChI

InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7+,8-/m1/s1

IUPAC InChI key

LMIZXKMXHCOVTQ-NDBSEGGWSA-N
9WJ

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-19

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned