Chemical Components in the PDB

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NGT : Summary

Code

NGT

One-letter code

X

Molecule name

3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
OpenEye OEToolkits 1.5.0 (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]thiazole-6,7-diol

Formula

C8 H13 N O4 S

Formal charge

0

Molecular weight

219.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N1=C(SC2OC(C(O)C(O)C12)CO)C
SMILES CACTVS 3.341 CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
SMILES OpenEye OEToolkits 1.5.0 CC1=NC2C(C(C(OC2S1)CO)O)O
Canonical SMILES CACTVS 3.341 CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O

IUPAC InChI

InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1

IUPAC InChI key

DRHXTSWSUAJOJZ-FMDGEEDCSA-N
NGT

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned