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AI2 : Summary

Code

AI2

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C5 H10 B O7

Formal charge

-1

Molecular weight

192.94 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C2(O[B-](OC2(OC1)C)(O)O)O
SMILES CACTVS 3.341 C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2
SMILES OpenEye OEToolkits 1.5.0 [B-]1(OC2(C(O1)(C(CO2)O)O)C)(O)O
Canonical SMILES CACTVS 3.341 C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 [B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O

IUPAC InChI

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

IUPAC InChI key

ACKRRKSNOOISSG-VPENINKCSA-N
AI2

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-13

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned