ChemComp-12E: N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta...

Basic information

• Entry: Database: PDB chemical components / ID: 12E
• Name: Name: N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine; Synonyms: 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone

Chemical information

Composition

Formula: C₁₃H₁₈N₄O₅S / Number of atoms: 41 / Formula weight: 342.371 / Formal charge: 0

Others

3mrt

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 12E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MRT

History

Create component	Apr 30, 2010
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
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

• External links: UniChem / ChemSpider / Brenda / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccncc2
• CACTVS 3.370: OC[CH]1O[CH](NC(=S)NN=Cc2ccncc2)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.7.0: c1cnccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.370: OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 1.7.0: c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-1-3-14-4-2-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1

InChIKey

• InChI 1.03: KHZWKRXKMLEULJ-XYUJZHSNSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
• OpenEye OEToolkits 1.7.0: 1-[(E)-pyridin-4-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

PDB entries

Showing all 1 items

PDB-3mrt:
Glycogen phosphorylase complexed with 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone