data_B07 # _chem_comp.id B07 _chem_comp.name "2,6 DIMETHOXYBENZAMIDOBORONIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 B N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 239.033 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B07 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3ZVT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B07 B B B 0 1 N N N 47.259 83.922 15.222 -3.612 -0.378 -0.271 B B07 1 B07 C3 C3 C 0 1 N N N 48.608 84.679 14.797 -2.524 -1.509 -0.311 C3 B07 2 B07 N4 N4 N 0 1 N N N 48.646 86.033 15.354 -1.213 -0.916 -0.586 N4 B07 3 B07 O6 O6 O 0 1 N N N 50.711 85.861 16.168 -0.731 -0.812 1.580 O6 B07 4 B07 C5 C5 C 0 1 N N N 49.696 86.529 16.000 -0.387 -0.603 0.432 C5 B07 5 B07 C7 C7 C 0 1 Y N N 49.643 87.915 16.545 0.930 -0.007 0.155 C7 B07 6 B07 C14 C14 C 0 1 Y N N 48.889 88.184 17.677 2.051 -0.828 -0.034 C14 B07 7 B07 O15 O15 O 0 1 N N N 48.172 87.184 18.272 1.927 -2.177 0.038 O15 B07 8 B07 C15 C15 C 0 1 N N N 48.256 87.006 19.686 3.112 -2.950 -0.165 C15 B07 9 B07 C13 C13 C 0 1 Y N N 48.844 89.474 18.204 3.286 -0.257 -0.294 C13 B07 10 B07 C12 C12 C 0 1 Y N N 49.573 90.482 17.585 3.416 1.117 -0.367 C12 B07 11 B07 C11 C11 C 0 1 Y N N 50.334 90.200 16.452 2.318 1.936 -0.183 C11 B07 12 B07 C8 C8 C 0 1 Y N N 50.372 88.913 15.935 1.072 1.386 0.072 C8 B07 13 B07 O9 O9 O 0 1 N N N 51.126 88.638 14.831 -0.005 2.191 0.247 O9 B07 14 B07 C10 C10 C 0 1 N N N 52.532 88.385 14.951 0.215 3.600 0.149 C10 B07 15 B07 OT1 OT1 O 0 1 N Y N 46.952 84.112 13.816 -3.238 0.975 -0.487 OT1 B07 16 B07 OT2 OT2 O 0 1 N Y N ? ? ? -4.971 -0.709 -0.024 OT2 B07 17 B07 H31C H31C H 0 0 N N N 49.473 84.111 15.171 -2.496 -2.021 0.651 H31C B07 18 B07 H32C H32C H 0 0 N N N 48.656 84.740 13.700 -2.771 -2.224 -1.095 H32C B07 19 B07 HT1 HT1 H 0 1 N N N 46.097 83.743 13.625 -3.976 1.598 -0.444 HT1 B07 20 B07 H4 H4 H 0 1 N N N 47.840 86.614 15.242 -0.939 -0.749 -1.502 H4 B07 21 B07 H13 H13 H 0 1 N N N 48.251 89.687 19.081 4.151 -0.887 -0.439 H13 B07 22 B07 H151 H151 H 0 0 N N N 47.619 86.162 19.988 2.873 -4.010 -0.081 H151 B07 23 B07 H152 H152 H 0 0 N N N 49.299 86.797 19.968 3.514 -2.745 -1.157 H152 B07 24 B07 H153 H153 H 0 0 N N N 47.916 87.922 20.192 3.852 -2.684 0.589 H153 B07 25 B07 H12 H12 H 0 1 N N N 49.550 91.486 17.983 4.383 1.555 -0.569 H12 B07 26 B07 H11 H11 H 0 1 N N N 50.897 90.988 15.974 2.430 3.009 -0.242 H11 B07 27 B07 H101 H101 H 0 0 N N N 52.956 88.186 13.956 0.937 3.908 0.905 H101 B07 28 B07 H102 H102 H 0 0 N N N 53.026 89.264 15.390 0.601 3.839 -0.842 H102 B07 29 B07 H103 H103 H 0 0 N N N 52.693 87.511 15.599 -0.726 4.127 0.308 H103 B07 30 B07 HT2 HT2 H 0 1 N N N ? ? ? -5.566 0.054 -0.019 HT2 B07 31 # 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 B07 B C3 SING N N 1 B07 B OT1 SING N N 2 B07 B OT2 SING N N 3 B07 C3 N4 SING N N 4 B07 N4 C5 SING N N 5 B07 O6 C5 DOUB N N 6 B07 C5 C7 SING N N 7 B07 C7 C14 SING Y N 8 B07 C7 C8 DOUB Y N 9 B07 C14 O15 SING N N 10 B07 C14 C13 DOUB Y N 11 B07 O15 C15 SING N N 12 B07 C13 C12 SING Y N 13 B07 C12 C11 DOUB Y N 14 B07 C11 C8 SING Y N 15 B07 C8 O9 SING N N 16 B07 O9 C10 SING N N 17 B07 C3 H31C SING N N 18 B07 C3 H32C SING N N 19 B07 OT1 HT1 SING N N 20 B07 OT2 HT2 SING N N 21 B07 N4 H4 SING N N 22 B07 C13 H13 SING N N 23 B07 C15 H151 SING N N 24 B07 C15 H152 SING N N 25 B07 C15 H153 SING N N 26 B07 C12 H12 SING N N 27 B07 C11 H11 SING N N 28 B07 C10 H101 SING N N 29 B07 C10 H102 SING N N 30 B07 C10 H103 SING N N 31 # 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 B07 SMILES ACDLabs 12.01 "O=C(c1c(OC)cccc1OC)NCB(O)O" B07 InChI InChI 1.03 "InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)" B07 InChIKey InChI 1.03 SXURQNHWSSEFLG-UHFFFAOYSA-N B07 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(OC)c1C(=O)NCB(O)O" B07 SMILES CACTVS 3.385 "COc1cccc(OC)c1C(=O)NCB(O)O" B07 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "B(CNC(=O)c1c(cccc1OC)OC)(O)O" B07 SMILES "OpenEye OEToolkits" 1.9.2 "B(CNC(=O)c1c(cccc1OC)OC)(O)O" # 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 B07 "SYSTEMATIC NAME" ACDLabs 12.01 "{[(2,6-dimethoxybenzoyl)amino]methyl}boronic acid" B07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2,6-dimethoxyphenyl)carbonylamino]methylboronic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B07 "Create component" 2011-07-27 EBI B07 "Modify descriptor" 2014-09-05 RCSB #