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 ? ##