ChemComp-OVU: (1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1...

Basic information

• Entry: Database: PDB chemical components / ID: OVU
• Name: Name: (1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid

Chemical information

Composition

Formula: C₇H₁₀O₆ / Number of atoms: 23 / Formula weight: 190.151 / Formal charge: 0

Others

8b2c

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B2C

History

Create component	Sep 21, 2022
Modify name	Oct 3, 2022
Initial release	Feb 15, 2023

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

Details

SMILES

• CACTVS 3.385: O[CH]1C[C](O)([CH]2O[CH]2[CH]1O)C(O)=O
• OpenEye OEToolkits 3.1.0.0: C1C(C(C2C(C1(C(=O)O)O)O2)O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@@H]1C[C@@](O)([C@H]2O[C@H]2[C@H]1O)C(O)=O
• OpenEye OEToolkits 3.1.0.0: C1[C@H]([C@@H]([C@H]2[C@@H]([C@]1(C(=O)O)O)O2)O)O

InChI

• InChI 1.06: InChI=1S/C7H10O6/c8-2-1-7(12,6(10)11)5-4(13-5)3(2)9/h2-5,8-9,12H,1H2,(H,10,11)/t2-,3+,4+,5+,7-/m1/s1

InChIKey

• InChI 1.06: ASWQMJLBZXDZCM-WPCLBDJUSA-N

PDB entries

Showing all 1 items

PDB-8b2c:
Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative