ChemComp-QBZ: (2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[...

Basic information

• Entry: Database: PDB chemical components / ID: QBZ
• Name: Name: (2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz; Synonyms: Tazobactam imine intermediate

Chemical information

Composition

Formula: C₁₀H₁₃N₄O₆S / Number of atoms: 34 / Formula weight: 317.298 / Formal charge: -1

Others

6z7k

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z7K

History

Create component	Jun 4, 2020
Modify synonyms	Jun 5, 2020
Other modification	Jan 8, 2021
Initial release	Jun 9, 2021

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

Details

SMILES

• CACTVS 3.385: C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O
• OpenEye OEToolkits 2.0.7: CC(Cn1ccnn1)(C(C(=O)O)N=CCC(=O)O)[S-](=O)=O

SMILES CANONICAL

• CACTVS 3.385: C[C@](Cn1ccnn1)([C@@H](N=CCC(O)=O)C(O)=O)[S-](=O)=O
• OpenEye OEToolkits 2.0.7: C[C@](Cn1ccnn1)([C@H](C(=O)O)/N=C/CC(=O)O)[S-](=O)=O

InChI

• InChI 1.03: InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1

InChIKey

• InChI 1.03: YNFLCWAICZLYCW-QWLAWDEZSA-N

PDB entries

Showing all 1 items

PDB-6z7k:
Crystal structure of CTX-M-15 in complex with the imine form of hydrolysed tazobactam