ChemComp-AI2: 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL

Basic information

• Entry: Database: PDB chemical components / ID: AI2
• Name: Name: 3A-methyl-5,6-dihydro-furo[2,3-D][1,3,2]dioxaborole-2,2,6,6A-tetraol; Synonyms: (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE

Chemical information

Composition

Formula: C₅H₁₀BO₇ / Number of atoms: 23 / Formula weight: 192.94 / Formal charge: -1

Others

1jx6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AI2 / Model coordinates PDB-ID: 1JX6

History

Create component	Sep 13, 2001
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 13, 2021

• External links: UniChem / ChemSpider / ChEBI / ChEMBL / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: OC1C2(O[B-](OC2(OC1)C)(O)O)O
• CACTVS 3.341: C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2
• OpenEye OEToolkits 1.5.0: [B-]1(OC2(C(O1)(C(CO2)O)O)C)(O)O

SMILES CANONICAL

• CACTVS 3.341: C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2
• OpenEye OEToolkits 1.5.0: [B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O

InChI

• InChI 1.03: InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1

InChIKey

• InChI 1.03: ACKRRKSNOOISSG-VPENINKCSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: dihydroxy[(2S,3R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetrolato(2-)-kappa~2~O~2~,O~3~]borate(1-) (non-preferred name)
• OpenEye OEToolkits 1.5.0: (1S,4S,5R)-7,7-dihydroxy-1-methyl-2,6,8-trioxa-7-boranuidabicyclo[3.3.0]octane-4,5-diol

PDB entries

Showing all 2 items

PDB-1jx6:
CRYSTAL STRUCTURE OF LUXP FROM VIBRIO HARVEYI COMPLEXED WITH AUTOINDUCER-2

PDB-2hj9:
Crystal structure of the Autoinducer-2-bound form of Vibrio harveyi LuxP complexed with the periplasmic domain of LuxQ