data_A1M # _chem_comp.id A1M _chem_comp.name "phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 B N5 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-05 _chem_comp.pdbx_modified_date 2017-12-01 _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 363.052 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1M _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 5WAC _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 A1M N N1 N 0 1 Y N N -1.075 -3.675 -13.812 -5.280 -1.952 -0.997 N A1M 1 A1M O10 O1 O 0 1 N N N -1.676 -8.380 -8.018 -0.413 3.562 0.951 O10 A1M 2 A1M S1 S1 S 0 1 N N N -2.480 -8.414 -9.212 -0.208 2.650 -0.119 S1 A1M 3 A1M O8 O2 O 0 1 N N N -2.184 -9.594 -10.002 -0.074 3.058 -1.473 O8 A1M 4 A1M N11 N2 N 0 1 N N N -3.995 -8.426 -8.601 1.162 1.796 0.250 N11 A1M 5 A1M C12 C1 C 0 1 N N N -4.951 -9.197 -9.429 1.631 0.740 -0.650 C12 A1M 6 A1M B13 B1 B 0 1 N N N -6.418 -9.060 -8.802 2.939 0.097 -0.066 B13 A1M 7 A1M O15 O3 O 0 1 N N N -6.706 -7.565 -8.591 3.474 0.568 1.162 O15 A1M 8 A1M O14 O4 O 0 1 N N N -6.490 -9.883 -7.618 3.586 -0.956 -0.765 O14 A1M 9 A1M C2 C2 C 0 1 Y N N -2.208 -7.106 -10.133 -1.557 1.517 -0.072 C2 A1M 10 A1M C7 C3 C 0 1 Y N N -1.719 -5.919 -9.548 -2.247 1.316 1.110 C7 A1M 11 A1M C6 C4 C 0 1 Y N N -1.471 -4.798 -10.344 -3.305 0.431 1.152 C6 A1M 12 A1M C5 C5 C 0 1 Y N N -1.709 -4.821 -11.728 -3.677 -0.262 0.001 C5 A1M 13 A1M C4 C6 C 0 1 Y N N -2.209 -5.978 -12.312 -2.977 -0.055 -1.188 C4 A1M 14 A1M C3 C7 C 0 1 Y N N -2.440 -7.126 -11.528 -1.926 0.837 -1.219 C3 A1M 15 A1M C32 C8 C 0 1 Y N N -1.448 -3.566 -12.521 -4.810 -1.214 0.040 C32 A1M 16 A1M N35 N3 N 0 1 Y N N -0.892 -2.405 -14.413 -6.356 -2.687 -0.469 N35 A1M 17 A1M N34 N4 N 0 1 Y N N -1.207 -1.516 -13.375 -6.456 -2.362 0.775 N34 A1M 18 A1M N33 N5 N 0 1 Y N N -1.555 -2.256 -12.203 -5.553 -1.503 1.087 N33 A1M 19 A1M P1 P1 P 0 1 N N N -6.557 -9.325 -6.127 4.912 -1.508 -0.038 P1 A1M 20 A1M O2 O5 O 0 1 N N N -7.888 -8.789 -5.656 5.555 -2.692 -0.919 O2 A1M 21 A1M O4 O6 O 0 1 N N N -5.527 -8.238 -5.958 5.893 -0.407 0.101 O4 A1M 22 A1M O5 O7 O 0 1 N N N -6.293 -10.461 -5.157 4.529 -2.071 1.421 O5 A1M 23 A1M H1 H1 H 0 1 N N N -0.944 -4.545 -14.287 -4.947 -1.966 -1.908 H1 A1M 24 A1M H2 H2 H 0 1 N N N -4.319 -7.482 -8.536 1.653 1.994 1.062 H2 A1M 25 A1M H3 H3 H 0 1 N N N -4.654 -10.256 -9.444 0.861 -0.026 -0.746 H3 A1M 26 A1M H4 H4 H 0 1 N N N -4.951 -8.802 -10.456 1.843 1.166 -1.631 H4 A1M 27 A1M H5 H5 H 0 1 N N N -6.433 -7.310 -7.718 4.280 0.112 1.440 H5 A1M 28 A1M H6 H6 H 0 1 N N N -1.536 -5.877 -8.484 -1.958 1.853 2.001 H6 A1M 29 A1M H7 H7 H 0 1 N N N -1.089 -3.897 -9.887 -3.843 0.275 2.076 H7 A1M 30 A1M H8 H8 H 0 1 N N N -2.421 -5.998 -13.371 -3.261 -0.589 -2.083 H8 A1M 31 A1M H9 H9 H 0 1 N N N -2.798 -8.030 -11.997 -1.383 0.998 -2.139 H9 A1M 32 A1M H10 H10 H 0 1 N N N -7.782 -7.893 -5.360 6.359 -3.072 -0.539 H10 A1M 33 A1M H11 H11 H 0 1 N N N -5.526 -10.259 -4.633 3.889 -2.796 1.407 H11 A1M 34 # 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 A1M N35 N SING Y N 1 A1M N35 N34 DOUB Y N 2 A1M N C32 SING Y N 3 A1M N34 N33 SING Y N 4 A1M C32 N33 DOUB Y N 5 A1M C32 C5 SING N N 6 A1M C4 C5 DOUB Y N 7 A1M C4 C3 SING Y N 8 A1M C5 C6 SING Y N 9 A1M C3 C2 DOUB Y N 10 A1M C6 C7 DOUB Y N 11 A1M C2 C7 SING Y N 12 A1M C2 S1 SING N N 13 A1M O8 S1 DOUB N N 14 A1M C12 B13 SING N N 15 A1M C12 N11 SING N N 16 A1M S1 N11 SING N N 17 A1M S1 O10 DOUB N N 18 A1M B13 O15 SING N N 19 A1M B13 O14 SING N N 20 A1M O14 P1 SING N N 21 A1M P1 O4 DOUB N N 22 A1M P1 O2 SING N N 23 A1M P1 O5 SING N N 24 A1M N H1 SING N N 25 A1M N11 H2 SING N N 26 A1M C12 H3 SING N N 27 A1M C12 H4 SING N N 28 A1M O15 H5 SING N N 29 A1M C7 H6 SING N N 30 A1M C6 H7 SING N N 31 A1M C4 H8 SING N N 32 A1M C3 H9 SING N N 33 A1M O2 H10 SING N N 34 A1M O5 H11 SING N N 35 # 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 A1M InChI InChI 1.03 "InChI=1S/C8H11BN5O7PS/c15-9(21-22(16,17)18)5-10-23(19,20)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15H,5H2,(H2,16,17,18)(H,11,12,13,14)" A1M InChIKey InChI 1.03 UHAQVSCTKPIBDM-UHFFFAOYSA-N A1M SMILES_CANONICAL CACTVS 3.385 "OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O" A1M SMILES CACTVS 3.385 "OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O" A1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP(=O)(O)O" A1M SMILES "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)OP(=O)(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 A1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic 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 A1M "Create component" 2017-07-05 RCSB A1M "Initial release" 2017-12-06 RCSB #