ChemComp-LHK: (2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan...

Basic information

• Entry: Database: PDB chemical components / ID: LHK
• Name: Name: (2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid

Chemical information

Composition

Formula: C₉H₁₄N₂O₁₀S / Number of atoms: 36 / Formula weight: 342.28 / Formal charge: 0

Others

6skh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SKH

History

Create component	Aug 15, 2019
Initial release	Aug 26, 2020

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

Details

SMILES

• CACTVS 3.385: OC(=O)CC[CH](N[S](=O)(=O)N[CH](CC(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: C(CC(=O)O)C(C(=O)O)NS(=O)(=O)NC(CC(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: OC(=O)CC[C@H](N[S](=O)(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: C(CC(=O)O)[C@@H](C(=O)O)NS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C9H14N2O10S/c12-6(13)2-1-4(8(16)17)10-22(20,21)11-5(9(18)19)3-7(14)15/h4-5,10-11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5-/m0/s1

InChIKey

• InChI 1.03: YMLMAINCBMGBCN-WHFBIAKZSA-N

PDB entries

Showing all 1 items

PDB-6skh:
X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a inhibitor sulfamide inhibitor GluAsp