data_ZA2 # _chem_comp.id ZA2 _chem_comp.name "[(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 B Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-CHLOROBENZAMIDOMETHYLBORONIC ACID" _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2010-12-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 230.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZA2 _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 2Y2H _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 ZA2 O6 O6 O 0 1 N N N 54.717 84.217 65.290 0.213 -1.328 0.511 O6 ZA2 1 ZA2 C5 C5 C 0 1 N N N 54.797 85.261 64.657 0.051 -0.124 0.522 C5 ZA2 2 ZA2 N4 N4 N 0 1 N N N 55.993 85.755 64.166 1.084 0.693 0.807 N4 ZA2 3 ZA2 C3 C3 C 0 1 N N N 57.300 85.094 64.021 2.403 0.129 1.105 C3 ZA2 4 ZA2 B B B -1 1 N N N 58.168 85.707 62.860 3.284 0.106 -0.227 B ZA2 5 ZA2 O2 O2 O 0 1 N Y N 59.401 84.832 62.534 3.430 1.380 -0.700 O2 ZA2 6 ZA2 O1 O1 O 0 1 N Y N 57.284 85.877 61.595 4.515 -0.420 0.050 O1 ZA2 7 ZA2 C7 C7 C 0 1 Y N N 53.557 86.161 64.537 -1.278 0.445 0.216 C7 ZA2 8 ZA2 C14 C14 C 0 1 Y N N 52.700 86.307 65.628 -2.351 -0.398 -0.086 C14 ZA2 9 ZA2 CL CL CL 0 0 N N N 53.273 85.728 67.188 -2.126 -2.120 -0.102 CL ZA2 10 ZA2 C8 C8 C 0 1 Y N N 53.030 86.489 63.288 -1.470 1.828 0.233 C8 ZA2 11 ZA2 C11 C11 C 0 1 Y N N 51.834 87.203 63.183 -2.713 2.353 -0.053 C11 ZA2 12 ZA2 C12 C12 C 0 1 Y N N 51.039 87.438 64.304 -3.770 1.512 -0.357 C12 ZA2 13 ZA2 C13 C13 C 0 1 Y N N 51.491 86.997 65.547 -3.590 0.141 -0.370 C13 ZA2 14 ZA2 O3 O3 O 0 1 N Y N 58.678 87.055 63.393 2.663 -0.662 -1.171 O3 ZA2 15 ZA2 H4 H4 H 0 1 N N N 55.965 86.708 63.863 0.955 1.654 0.816 H4 ZA2 16 ZA2 H31C H31C H 0 0 N N N 57.853 85.208 64.965 2.899 0.742 1.858 H31C ZA2 17 ZA2 H32C H32C H 0 0 N N N 57.114 84.038 63.776 2.287 -0.887 1.481 H32C ZA2 18 ZA2 H2 H2 H 0 1 N N N 59.425 84.653 61.601 3.956 1.442 -1.509 H2 ZA2 19 ZA2 H1 H1 H 0 1 N N N 56.369 85.912 61.850 5.014 0.075 0.714 H1 ZA2 20 ZA2 H3 H3 H 0 1 N N N 58.783 87.004 64.336 1.782 -0.347 -1.418 HXT ZA2 21 ZA2 H8 H8 H 0 1 N N N 53.552 86.188 62.392 -0.646 2.485 0.470 H8 ZA2 22 ZA2 H13 H13 H 0 1 N N N 50.911 87.188 66.438 -4.420 -0.509 -0.604 H13 ZA2 23 ZA2 H11 H11 H 0 1 N N N 51.521 87.578 62.220 -2.862 3.422 -0.040 H11 ZA2 24 ZA2 H12 H12 H 0 1 N N N 50.093 87.951 64.211 -4.740 1.929 -0.581 H12 ZA2 25 # # 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 ZA2 O6 C5 DOUB N N 1 ZA2 C5 N4 SING N N 2 ZA2 C5 C7 SING N N 3 ZA2 N4 C3 SING N N 4 ZA2 C3 B SING N N 5 ZA2 B O2 SING N N 6 ZA2 B O1 SING N N 7 ZA2 B O3 SING N N 8 ZA2 C7 C14 SING Y N 9 ZA2 C7 C8 DOUB Y N 10 ZA2 C14 CL SING N N 11 ZA2 C14 C13 DOUB Y N 12 ZA2 C8 C11 SING Y N 13 ZA2 C11 C12 DOUB Y N 14 ZA2 C12 C13 SING Y N 15 ZA2 N4 H4 SING N N 16 ZA2 C3 H31C SING N N 17 ZA2 C3 H32C SING N N 18 ZA2 O2 H2 SING N N 19 ZA2 O1 H1 SING N N 20 ZA2 O3 H3 SING N N 21 ZA2 C8 H8 SING N N 22 ZA2 C13 H13 SING N N 23 ZA2 C11 H11 SING N N 24 ZA2 C12 H12 SING N N 25 # # 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 ZA2 SMILES_CANONICAL CACTVS 3.352 "O[B-](O)(O)CNC(=O)c1ccccc1Cl" ZA2 SMILES CACTVS 3.352 "O[B-](O)(O)CNC(=O)c1ccccc1Cl" ZA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1ccccc1Cl)(O)(O)O" ZA2 SMILES "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1ccccc1Cl)(O)(O)O" ZA2 InChI InChI 1.03 "InChI=1S/C8H10BClNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1" ZA2 InChIKey InChI 1.03 QHCGFAIMVLWXJG-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id ZA2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "[(2-chlorophenyl)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 ZA2 "Create component" 2010-12-15 EBI ZA2 "Modify aromatic_flag" 2011-06-04 RCSB ZA2 "Modify descriptor" 2011-06-04 RCSB ZA2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZA2 _pdbx_chem_comp_synonyms.name "2-CHLOROBENZAMIDOMETHYLBORONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##