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- ChemComp-GNL: (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: GNL
NameName: (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

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Chemical information

Composition
Formula: C8H13NO4S / Number of atoms: 27 / Formula weight: 219.258 / Formal charge: 0
Others

3sus

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GNL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SUS
History
Create componentAug 11, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N1=C(SC2OC(C(O)C(O)C12)CO)C
CACTVS 3.370CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.7.2CC1=NC2C(C(C(OC2S1)CO)O)O

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SMILES CANONICAL

CACTVS 3.370CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.7.2CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DRHXTSWSUAJOJZ-JAJWTYFOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
OpenEye OEToolkits 1.7.2(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

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PDB entries

Showing all 5 items

PDB-3sus:
Crystal structure of beta-hexosaminidase from Paenibacillus sp. TS12 in complex with Gal-NAG-thiazoline

PDB-5l7v:
Crystal Structure of BvGH123 with bond transition state analog Galthiazoline.

PDB-8k2h:
Crystal structure of Group 2Oligosaccharide/Monosaccharide-releasing beta-N-acetylhexosaminidase NgaAt from Arabidopsis thaliana in complex with GalNAc-thiazoline

PDB-8k2k:
Crystal structure of Group 3 Oligosaccharide/Monosaccharide-releasing beta-N-acetylgalactosaminidase NgaDssm in complex with GalNAc-thiazoline

PDB-8k2m:
Crystal structure of Group 4 Monosaccharide-releasing beta-N-acetylgalactosaminidase NgaP2 from Paenibacillus sp. TS12 in complex with GalNAc-thiazoline

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