data_A01 # _chem_comp.id A01 _chem_comp.name "[(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 B N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2010-12-15 _chem_comp.pdbx_modified_date 2011-07-29 _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 256.040 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A01 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2Y2G _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 A01 O6 O6 O 0 1 N N N -5.919 111.844 -29.461 0.493 0.767 1.606 O6 A01 1 A01 C5 C5 C 0 1 N N N -5.743 111.239 -28.414 0.158 0.575 0.453 C5 A01 2 A01 N4 N4 N 0 1 N N N -6.705 110.569 -27.728 1.002 0.877 -0.553 N4 A01 3 A01 C3 C3 C 0 1 N N N -8.018 110.530 -28.088 2.323 1.436 -0.259 C3 A01 4 A01 B B B -1 1 N N N -8.905 110.340 -26.795 3.402 0.259 -0.216 B A01 5 A01 O1 O1 O 0 1 N N N -8.870 111.621 -25.932 3.435 -0.373 -1.427 O1 A01 6 A01 O2 O2 O 0 1 N N N -8.374 109.150 -25.975 4.635 0.781 0.059 O2 A01 7 A01 C7 C7 C 0 1 Y N N -4.346 111.160 -27.803 -1.168 0.007 0.157 C7 A01 8 A01 C8 C8 C 0 1 Y N N -3.944 109.968 -27.212 -2.271 0.851 -0.035 C8 A01 9 A01 O9 O9 O 0 1 N N N -4.828 108.918 -27.145 -2.122 2.197 0.052 O9 A01 10 A01 C10 C10 C 0 1 N N N -4.427 107.603 -26.768 -3.289 2.994 -0.156 C10 A01 11 A01 C11 C11 C 0 1 Y N N -2.656 109.853 -26.698 -3.514 0.306 -0.313 C11 A01 12 A01 C12 C12 C 0 1 Y N N -1.782 110.932 -26.781 -3.669 -1.064 -0.402 C12 A01 13 A01 C13 C13 C 0 1 Y N N -2.190 112.128 -27.359 -2.589 -1.906 -0.214 C13 A01 14 A01 C14 C14 C 0 1 Y N N -3.474 112.242 -27.872 -1.336 -1.382 0.060 C14 A01 15 A01 O15 O15 O 0 1 N N N -3.856 113.429 -28.427 -0.276 -2.210 0.238 O15 A01 16 A01 C15 C15 C 0 1 N N N -2.950 114.531 -28.360 -0.522 -3.613 0.124 C15 A01 17 A01 OXT OXT O 0 1 N Y N -10.350 110.344 -27.315 3.059 -0.637 0.757 OXT A01 18 A01 H4 H4 H 0 1 N N N -6.431 110.072 -26.905 0.734 0.724 -1.473 H4 A01 19 A01 H31C H31C H 0 0 N N N -8.291 111.471 -28.587 2.596 2.151 -1.035 H31C A01 20 A01 H32C H32C H 0 0 N N N -8.187 109.691 -28.779 2.297 1.941 0.707 H32C A01 21 A01 H1 H1 H 0 1 N N N -8.863 111.384 -25.012 2.591 -0.768 -1.688 H1 A01 22 A01 H2 H2 H 0 1 N N N -8.265 108.397 -26.543 4.686 1.246 0.906 H2 A01 23 A01 HXT HXT H 0 1 N N N -10.952 110.345 -26.580 3.672 -1.381 0.840 HXT A01 24 A01 H11 H11 H 0 1 N N N -2.336 108.930 -26.237 -4.365 0.955 -0.461 H11 A01 25 A01 H101 H101 H 0 0 N N N -4.324 106.979 -27.668 -3.685 2.807 -1.154 H101 A01 26 A01 H102 H102 H 0 0 N N N -3.462 107.651 -26.242 -4.043 2.735 0.588 H102 A01 27 A01 H103 H103 H 0 0 N N N -5.186 107.165 -26.103 -3.031 4.049 -0.059 H103 A01 28 A01 H12 H12 H 0 1 N N N -0.778 110.839 -26.393 -4.642 -1.481 -0.619 H12 A01 29 A01 H13 H13 H 0 1 N N N -1.510 112.966 -27.409 -2.721 -2.976 -0.285 H13 A01 30 A01 H151 H151 H 0 0 N N N -2.717 114.751 -27.308 -1.258 -3.914 0.869 H151 A01 31 A01 H152 H152 H 0 0 N N N -2.023 114.277 -28.895 -0.902 -3.835 -0.873 H152 A01 32 A01 H153 H153 H 0 0 N N N -3.412 115.414 -28.826 0.407 -4.159 0.289 H153 A01 33 # 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 A01 O6 C5 DOUB N N 1 A01 C5 N4 SING N N 2 A01 C5 C7 SING N N 3 A01 N4 C3 SING N N 4 A01 C3 B SING N N 5 A01 B O1 SING N N 6 A01 B O2 SING N N 7 A01 B OXT SING N N 8 A01 C7 C8 SING Y N 9 A01 C7 C14 DOUB Y N 10 A01 C8 O9 SING N N 11 A01 C8 C11 DOUB Y N 12 A01 O9 C10 SING N N 13 A01 C11 C12 SING Y N 14 A01 C12 C13 DOUB Y N 15 A01 C13 C14 SING Y N 16 A01 C14 O15 SING N N 17 A01 O15 C15 SING N N 18 A01 N4 H4 SING N N 19 A01 C3 H31C SING N N 20 A01 C3 H32C SING N N 21 A01 O1 H1 SING N N 22 A01 O2 H2 SING N N 23 A01 OXT HXT SING N N 24 A01 C11 H11 SING N N 25 A01 C10 H101 SING N N 26 A01 C10 H102 SING N N 27 A01 C10 H103 SING N N 28 A01 C12 H12 SING N N 29 A01 C13 H13 SING N N 30 A01 C15 H151 SING N N 31 A01 C15 H152 SING N N 32 A01 C15 H153 SING N N 33 # 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 A01 SMILES_CANONICAL CACTVS 3.352 "COc1cccc(OC)c1C(=O)NC[B-](O)(O)O" A01 SMILES CACTVS 3.352 "COc1cccc(OC)c1C(=O)NC[B-](O)(O)O" A01 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1c(cccc1OC)OC)(O)(O)O" A01 SMILES "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1c(cccc1OC)OC)(O)(O)O" A01 InChI InChI 1.03 "InChI=1S/C10H15BNO6/c1-17-7-4-3-5-8(18-2)9(7)10(13)12-6-11(14,15)16/h3-5,14-16H,6H2,1-2H3,(H,12,13)/q-1" A01 InChIKey InChI 1.03 DRHCTIJAENVGEN-UHFFFAOYSA-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 A01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A01 "Create component" 2010-12-15 EBI A01 "Modify aromatic_flag" 2011-06-04 RCSB A01 "Modify descriptor" 2011-06-04 RCSB #