ChemComp-CKX: (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3...

Basic information

• Entry: Database: PDB chemical components / ID: CKX
• Name: Name: (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid

Chemical information

Composition

Formula: C₉H₁₇NO₄ / Number of atoms: 31 / Formula weight: 203.236 / Formal charge: 0

Others

6jz6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JZ6

History

Create component	May 9, 2019
Initial release	Jun 10, 2020

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

Details

SMILES

• CACTVS 3.385: CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
• OpenEye OEToolkits 2.0.7: CCCC1C(C(C(CN1)O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O
• OpenEye OEToolkits 2.0.7: CCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1

InChIKey

• InChI 1.03: FBBVTGIVZAYALR-YWIQKCBGSA-N

PDB entries

Showing all 3 items

PDB-6jz6:
b-glucuronidase from Ruminococcus gnavus in complex with C6-substituted uronic isofagomine

PDB-6ldd:
Structure of Bifidobacterium dentium beta-glucuronidase complexed with C6-propyl uronic isofagomine

PDB-6lej:
Structure of E. coli beta-glucuronidase complex with C6-propyl uronic isofagomine