ChemComp-KZ5: (2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoi...

Basic information

• Entry: Database: PDB chemical components / ID: KZ5
• Name: Name: (2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid

Chemical information

Composition

Formula: C₈H₁₃N₃O₅S / Number of atoms: 30 / Formula weight: 263.271 / Formal charge: 0

Others

6s7q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S7Q

History

Create component	Jul 5, 2019
Initial release	Jul 17, 2019

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

Details

SMILES

• CACTVS 3.385: CN(C)[CH](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: CN(C)C(Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: CN(C)[C@@H](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O
• OpenEye OEToolkits 2.0.7: CN(C)[C@@H](Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C8H13N3O5S/c1-11(2)6(7(12)13)3-5-4-9-8(10-5)17(14,15)16/h4,6H,3H2,1-2H3,(H,9,10)(H,12,13)(H,14,15,16)/t6-/m0/s1

InChIKey

• InChI 1.03: OQJDKDQHBPCLDD-LURJTMIESA-N

PDB entries

Showing all 1 items

PDB-6s7q:
Crystal structure of ergothioneine degrading enzyme Ergothionase from Treponema denticola in complex with desmethyl-ergothioneine sulfonic acid