ChemComp-QZH: (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxi...

Basic information

• Entry: Database: PDB chemical components / ID: QZH
• Name: Name: (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid

Chemical information

Composition

Formula: C₁₂H₁₇NO₆S / Number of atoms: 37 / Formula weight: 303.331 / Formal charge: 0

Others

7a60

Type: non-polymer / PDB classification: HETAIN / Three letter code: QZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A60

History

Create component	Aug 24, 2020
Initial release	Feb 24, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: CC(C(C1N=C(C(=CCCCO)S1)C(=O)O)C(=O)O)O

SMILES CANONICAL

• CACTVS 3.385: C[C@@H](O)[C@H]([C@H]1SC(=C\CCCO)/C(=N1)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: CC(C(C1N=C(/C(=C/CCCO)/S1)C(=O)O)C(=O)O)O

InChI

• InChI 1.03: InChI=1S/C12H17NO6S/c1-6(15)8(11(16)17)10-13-9(12(18)19)7(20-10)4-2-3-5-14/h4,6,8,10,14-15H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b7-4-/t6-,8-,10-/m1/s1

InChIKey

• InChI 1.03: BOALIGCXNFYTIN-MSZSNGJQSA-N

PDB entries

Showing all 2 items

PDB-7a5z:
Structure of VIM-2 metallo-beta-lactamase with hydrolysed Faropenem imine product

PDB-7a60:
Crystal structure of VIM-2 with hydrolyzed faropenem (ring-open form)