Chemical Components in the PDB

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LGS : Summary

Code

LGS

One-letter code

X

Molecule name

(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

Systematic names

ProgramVersionName
ACDLabs 10.04 (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
OpenEye OEToolkits 1.6.1 (3Z,5S,6R,7S,8R,8aR)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[4,3-f]pyridine-5,6,7,8-tetrol

Formula

C15 H28 N2 O5

Formal charge

0

Molecular weight

316.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC
SMILES CACTVS 3.352 CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
SMILES OpenEye OEToolkits 1.6.1 CCCCCCCCN=C1N2C(CO1)C(C(C(C2O)O)O)O
Canonical SMILES CACTVS 3.352 CCCCCCCCN=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
Canonical SMILES OpenEye OEToolkits 1.6.1 CCCCCCCC/N=C\1/N2[C@H](CO1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O

IUPAC InChI

InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1

IUPAC InChI key

QJILQIWQVOAQBB-KRIYVDMXSA-N
LGS

wwPDB Information

Atom count

50 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned