data_V36 # _chem_comp.id V36 _chem_comp.name "L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 B Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID" _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _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 258.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V36 _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 1VGC _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 V36 C1 C1 C 0 1 Y N N 26.876 3.429 40.169 -0.758 -0.526 0.826 C1 V36 1 V36 C2 C2 C 0 1 Y N N 27.020 2.505 41.206 -1.378 -1.605 0.223 C2 V36 2 V36 C3 C3 C 0 1 Y N N 26.861 2.888 42.544 -2.691 -1.503 -0.194 C3 V36 3 V36 C4 C4 C 0 1 Y N N 26.556 4.202 42.851 -3.387 -0.321 -0.008 C4 V36 4 V36 C5 C5 C 0 1 Y N N 26.430 5.138 41.834 -2.766 0.758 0.596 C5 V36 5 V36 C6 C6 C 0 1 Y N N 26.595 4.752 40.509 -1.454 0.653 1.017 C6 V36 6 V36 C7 C7 C 0 1 N N N 26.856 2.997 38.722 0.674 -0.637 1.280 C7 V36 7 V36 C8 C8 C 0 1 N N R 27.744 1.822 38.348 1.605 -0.210 0.144 C8 V36 8 V36 C9 C9 C 0 1 N N N 31.468 1.638 38.525 5.351 -0.992 0.233 C9 V36 9 V36 C C C 0 1 N N N 30.057 1.229 38.901 3.919 -0.881 -0.222 C V36 10 V36 N N N 0 1 N N N 29.079 2.121 38.807 2.997 -0.318 0.585 N V36 11 V36 O O O 0 1 N N N 29.821 0.049 39.174 3.595 -1.297 -1.314 O V36 12 V36 O1B O1B O 0 1 N Y N 27.700 2.761 36.236 2.122 1.685 -1.277 O1B V36 13 V36 O2B O2B O 0 1 N N N 26.477 0.707 36.659 -0.008 1.404 -0.673 O2B V36 14 V36 O3B O3B O 0 1 N N N 28.858 0.652 36.617 1.490 2.115 0.821 O3B V36 15 V36 B B B -1 1 N N N 27.676 1.489 36.720 1.291 1.303 -0.261 B V36 16 V36 CL4 CL4 CL 0 0 N N N 26.236 4.828 44.497 -5.037 -0.193 -0.531 CL4 V36 17 V36 H2 H2 H 0 1 N N N 27.263 1.456 40.964 -0.835 -2.527 0.078 H2 V36 18 V36 H3 H3 H 0 1 N N N 26.976 2.152 43.358 -3.175 -2.346 -0.666 H3 V36 19 V36 H5 H5 H 0 1 N N N 26.198 6.188 42.078 -3.308 1.680 0.742 H5 V36 20 V36 H6 H6 H 0 1 N N N 26.501 5.509 39.712 -0.969 1.496 1.488 H6 V36 21 V36 H71 1H7 H 0 1 N N N 25.806 2.787 38.409 0.889 -1.670 1.557 H71 V36 22 V36 H72 2H7 H 0 1 N N N 27.094 3.868 38.068 0.833 0.010 2.143 H72 V36 23 V36 H8 H8 H 0 1 N N N 27.385 0.889 38.843 1.446 -0.857 -0.719 H8 V36 24 V36 H91 1H9 H 0 1 N N N 32.289 0.888 38.604 5.899 -0.099 -0.068 H91 V36 25 V36 H92 2H9 H 0 1 N N N 31.457 2.050 37.489 5.382 -1.088 1.318 H92 V36 26 V36 H93 3H9 H 0 1 N N N 31.748 2.540 39.116 5.810 -1.870 -0.222 H93 V36 27 V36 HN HN H 0 1 N N N 29.360 3.058 39.094 3.256 0.015 1.459 HN V36 28 V36 HOB1 1HOB H 0 0 N N N 27.661 2.570 35.306 1.950 1.088 -2.018 HOB1 V36 29 V36 HOB2 2HOB H 0 0 N N N 26.438 0.516 35.729 -0.156 2.330 -0.908 HOB2 V36 30 V36 HOB3 3HOB H 0 0 N N N 28.819 0.461 35.687 0.886 1.812 1.512 HOB3 V36 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 V36 C1 C2 DOUB Y N 1 V36 C1 C6 SING Y N 2 V36 C1 C7 SING N N 3 V36 C2 C3 SING Y N 4 V36 C2 H2 SING N N 5 V36 C3 C4 DOUB Y N 6 V36 C3 H3 SING N N 7 V36 C4 C5 SING Y N 8 V36 C4 CL4 SING N N 9 V36 C5 C6 DOUB Y N 10 V36 C5 H5 SING N N 11 V36 C6 H6 SING N N 12 V36 C7 C8 SING N N 13 V36 C7 H71 SING N N 14 V36 C7 H72 SING N N 15 V36 C8 N SING N N 16 V36 C8 B SING N N 17 V36 C8 H8 SING N N 18 V36 C9 C SING N N 19 V36 C9 H91 SING N N 20 V36 C9 H92 SING N N 21 V36 C9 H93 SING N N 22 V36 C N SING N N 23 V36 C O DOUB N N 24 V36 N HN SING N N 25 V36 O1B B SING N N 26 V36 O1B HOB1 SING N N 27 V36 O2B B SING N N 28 V36 O2B HOB2 SING N N 29 V36 O3B B SING N N 30 V36 O3B HOB3 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 V36 SMILES ACDLabs 10.04 "Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O" V36 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O" V36 SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O" V36 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O" V36 SMILES "OpenEye OEToolkits" 1.5.0 "[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O" V36 InChI InChI 1.03 "InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1" V36 InChIKey InChI 1.03 FPCXTDQHLFRWCJ-JTQLQIEISA-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 V36 "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)" V36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-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 V36 "Create component" 1999-07-08 RCSB V36 "Modify descriptor" 2011-06-04 RCSB V36 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id V36 _pdbx_chem_comp_synonyms.name "L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##