data_AI2
#

_chem_comp.id                                   AI2
_chem_comp.name                                 "3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H10 B O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE"
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2001-09-13
_chem_comp.pdbx_modified_date                   2021-03-13
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       192.940
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AI2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1JX6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
AI2  O1    O1    O   0  1  N  N  N  -16.596  -19.949  10.433  -1.170  -0.399   0.641  O1    AI2   1  
AI2  B2    B2    B  -1  1  N  N  N  -15.677  -20.978  10.735  -0.318  -0.273   1.720  B2    AI2   2  
AI2  O9    O9    O   0  1  N  N  N  -16.204  -21.932  11.778  -0.379   0.997   2.219  O9    AI2   3  
AI2  O10   O10   O   0  1  N  N  N  -15.374  -21.705   9.501  -0.652  -1.177   2.689  O10   AI2   4  
AI2  O3    O3    O   0  1  N  N  N  -14.482  -20.302  11.367   0.963  -0.528   1.249  O3    AI2   5  
AI2  C4    C4    C   0  1  N  N  S  -14.786  -18.893  11.645   1.016   0.116  -0.042  C4    AI2   6  
AI2  C11   C11   C   0  1  N  N  N  -14.418  -18.731  13.082   1.722   1.472   0.008  C11   AI2   7  
AI2  O5    O5    O   0  1  N  N  N  -14.011  -18.038  10.755   1.633  -0.786  -0.975  O5    AI2   8  
AI2  C6    C6    C   0  1  N  N  N  -14.926  -17.522   9.797   0.871  -0.724  -2.199  C6    AI2   9  
AI2  C7    C7    C   0  1  N  N  S  -16.282  -17.481  10.471  -0.596  -0.654  -1.707  C7    AI2  10  
AI2  O12   O12   O   0  1  N  N  N  -16.438  -16.337  11.246  -1.434  -0.046  -2.692  O12   AI2  11  
AI2  C8    C8    C   0  1  N  N  R  -16.346  -18.875  11.178  -0.477   0.237  -0.451  C8    AI2  12  
AI2  O13   O13   O   0  1  N  N  N  -17.160  -18.716  12.351  -0.891   1.586  -0.683  O13   AI2  13  
AI2  H9    H9    H   0  1  N  N  N  -15.586  -22.624  11.981   0.231   1.034   2.967  H9    AI2  14  
AI2  H10   H10   H   0  1  N  N  N  -14.756  -22.397   9.704  -0.029  -1.048   3.418  H10   AI2  15  
AI2  H111  1H11  H   0  0  N  N  N  -13.374  -19.034  13.328   2.754   1.333   0.330  H111  AI2  16  
AI2  H112  2H11  H   0  0  N  N  N  -14.649  -17.661  13.293   1.708   1.927  -0.981  H112  AI2  17  
AI2  H113  3H11  H   0  0  N  N  N  -14.915  -19.454  13.770   1.207   2.124   0.714  H113  AI2  18  
AI2  H61   1H6   H   0  1  N  N  N  -14.928  -18.091   8.838   1.128   0.170  -2.766  H61   AI2  19  
AI2  H62   2H6   H   0  1  N  N  N  -14.614  -16.538   9.375   1.033  -1.620  -2.798  H62   AI2  20  
AI2  H7    H7    H   0  1  N  N  N  -17.165  -17.367   9.800  -0.965  -1.646  -1.446  H7    AI2  21  
AI2  H12   H12   H   0  1  N  N  N  -17.288  -16.311  11.669  -1.393  -0.606  -3.479  H12   AI2  22  
AI2  H13   H13   H   0  1  N  N  N  -16.981  -17.949  12.883  -1.821   1.552  -0.944  H13   AI2  23  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
AI2  O1   B2    SING  N  N   1  
AI2  O1   C8    SING  N  N   2  
AI2  B2   O9    SING  N  N   3  
AI2  B2   O10   SING  N  N   4  
AI2  B2   O3    SING  N  N   5  
AI2  O9   H9    SING  N  N   6  
AI2  O10  H10   SING  N  N   7  
AI2  O3   C4    SING  N  N   8  
AI2  C4   C11   SING  N  N   9  
AI2  C4   O5    SING  N  N  10  
AI2  C4   C8    SING  N  N  11  
AI2  C11  H111  SING  N  N  12  
AI2  C11  H112  SING  N  N  13  
AI2  C11  H113  SING  N  N  14  
AI2  O5   C6    SING  N  N  15  
AI2  C6   C7    SING  N  N  16  
AI2  C6   H61   SING  N  N  17  
AI2  C6   H62   SING  N  N  18  
AI2  C7   O12   SING  N  N  19  
AI2  C7   C8    SING  N  N  20  
AI2  C7   H7    SING  N  N  21  
AI2  O12  H12   SING  N  N  22  
AI2  C8   O13   SING  N  N  23  
AI2  O13  H13   SING  N  N  24  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
AI2  SMILES            ACDLabs               10.04  "OC1C2(O[B-](OC2(OC1)C)(O)O)O"  
AI2  SMILES_CANONICAL  CACTVS                3.341  "C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2"  
AI2  SMILES            CACTVS                3.341  "C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2"  
AI2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "[B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O"  
AI2  SMILES            "OpenEye OEToolkits"  1.5.0  "[B-]1(OC2(C(O1)(C(CO2)O)O)C)(O)O"  
AI2  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"  
AI2  InChIKey          InChI                 1.03   ACKRRKSNOOISSG-VPENINKCSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
AI2  "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)"  
AI2  "SYSTEMATIC 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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AI2  "Create component"   2001-09-13  RCSB  
AI2  "Modify descriptor"  2011-06-04  RCSB  
AI2  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AI2
_pdbx_chem_comp_synonyms.name        "(2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
