Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FGS : Summary

Code

FGS

One-letter code

X

Molecule name

5-(ACETYLAMINO)-5-DEOXY-1-O-PHOSPHONO-L-IDITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(acetylamino)-5-deoxy-1-O-phosphono-L-iditol
OpenEye OEToolkits 1.6.1 [(2S,3S,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxy-hexyl] dihydrogen phosphate

Formula

C8 H18 N O9 P

Formal charge

0

Molecular weight

303.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)C(NC(=O)C)CO
SMILES CACTVS 3.352 CC(=O)N[CH](CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(=O)NC(CO)C(C(C(COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.352 CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C8H18NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7+,8+/m0/s1

IUPAC InChI key

WHHOIWRDVIBHSP-RULNZFCNSA-N
FGS

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned