ChemComp-10G: (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate

Basic information

• Entry: Database: PDB chemical components / ID: 10G
• Name: Name: (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate

Chemical information

Composition

Formula: C₅H₁₂O₇P₂S / Number of atoms: 27 / Formula weight: 278.157 / Formal charge: 0

Others

4h4e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H4E

History

Create component	Sep 19, 2012
Initial release	Jan 4, 2013

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

Details

SMILES

• ACDLabs 12.01: O=P(OP(=O)(OC/C=C(\C)CS)O)(O)O
• CACTVS 3.370: CC(CS)=CCO[P](O)(=O)O[P](O)(O)=O
• OpenEye OEToolkits 1.7.6: CC(=CCOP(=O)(O)OP(=O)(O)O)CS

SMILES CANONICAL

• CACTVS 3.370: C\C(CS)=C/CO[P](O)(=O)O[P](O)(O)=O
• OpenEye OEToolkits 1.7.6: C/C(=C\COP(=O)(O)OP(=O)(O)O)/CS

InChI

• InChI 1.03: InChI=1S/C5H12O7P2S/c1-5(4-15)2-3-11-14(9,10)12-13(6,7)8/h2,15H,3-4H2,1H3,(H,9,10)(H2,6,7,8)/b5-2+

InChIKey

• InChI 1.03: YSUKJHNOIKPIFM-GORDUTHDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate
• OpenEye OEToolkits 1.7.6: [(E)-3-methyl-4-sulfanyl-but-2-enyl] phosphono hydrogen phosphate

PDB entries

Showing all 2 items

PDB-3zgn:
Crystal structures of Escherichia coli IspH in complex with TMBPP a potent inhibitor of the methylerythritol phosphate pathway

PDB-4h4e:
IspH in complex with (E)-4-mercapto-3-methylbut-2-enyl diphosphate