ChemComp-BWG: N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranos...

Basic information

• Entry: Database: PDB chemical components / ID: BWG
• Name: Name: N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine; Synonyms: N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannosylamine

Chemical information

Composition

Formula: C₁₁H₁₆N₂O₆S / Number of atoms: 36 / Formula weight: 304.32 / Formal charge: 0

Others

3zl1

Type: D-saccharide / PDB classification: ATOMS / Three letter code: BWG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZL1

History

Create component	Jan 28, 2013
Initial release	Jul 10, 2013
Other modification	Jul 3, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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Details

SMILES

• ACDLabs 12.01: O1C(CO)C(O)C(O)C(O)C1Nc2ncc(s2)C(O)C
• CACTVS 3.370: CC(=O)c1sc(N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nc1
• OpenEye OEToolkits 1.7.6: CC(=O)c1cnc(s1)NC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.370: CC(=O)c1sc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nc1
• OpenEye OEToolkits 1.7.6: CC(=O)c1cnc(s1)N[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C11H18N2O6S/c1-4(15)6-2-12-11(20-6)13-10-9(18)8(17)7(16)5(3-14)19-10/h2,4-5,7-10,14-18H,3H2,1H3,(H,12,13)/t4-,5-,7-,8+,9+,10+/m1/s1

InChIKey

• InChI 1.03: VVRCICGIWCXPFT-ZMLRDBKSSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine
• OpenEye OEToolkits 1.7.6: 1-[2-[[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone

PDB entries

Showing all 2 items

PDB-3zl1:
A thiazolyl-mannoside bound to FimH, monoclinic space group

PDB-3zl2:
A thiazolyl-mannoside bound to FimH, orthorhombic space group