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

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Basic information

EntryDatabase: PDB chemical components / ID: AI2
NameName: 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

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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 componentSep 13, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04OC1C2(O[B-](OC2(OC1)C)(O)O)O
CACTVS 3.341C[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

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SMILES CANONICAL

CACTVS 3.341C[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ACKRRKSNOOISSG-VPENINKCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04dihydroxy[(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

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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

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