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6GJ : Summary

Code

6GJ

One-letter code

X

Molecule name

(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
OpenEye OEToolkits 1.7.6 (3E,5S,6R,7S,8S,8aS)-3-butylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

Formula

C11 H20 N2 O4 S

Formal charge

0

Molecular weight

276.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(=C1/SCC2N1C(O)C(O)C(O)C2O)\CCCC
SMILES CACTVS 3.385 CCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
SMILES OpenEye OEToolkits 1.7.6 CCCCN=C1N2C(CS1)C(C(C(C2O)O)O)O
Canonical SMILES CACTVS 3.385 CCCCN=C1SC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCC/N=C/1\N2[C@H](CS1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O

IUPAC InChI

InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11+/t6-,7+,8+,9-,10+/m1/s1

IUPAC InChI key

FDVLRIHIZWQYRM-XDOBVOAZSA-N
6GJ

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-26

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned