data_V35 # _chem_comp.id V35 _chem_comp.name "D-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 "D-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 V35 _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 2VGC _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 V35 C1 C1 C 0 1 Y N N 27.496 2.961 39.921 0.761 0.521 -0.824 C1 V35 1 V35 C2 C2 C 0 1 Y N N 27.905 2.354 41.109 1.452 -0.663 -1.003 C2 V35 2 V35 C3 C3 C 0 1 Y N N 27.638 2.943 42.341 2.766 -0.766 -0.588 C3 V35 3 V35 C4 C4 C 0 1 Y N N 26.958 4.149 42.377 3.390 0.316 0.007 C4 V35 4 V35 C5 C5 C 0 1 Y N N 26.556 4.772 41.211 2.698 1.501 0.186 C5 V35 5 V35 C6 C6 C 0 1 Y N N 26.825 4.179 39.998 1.384 1.602 -0.230 C6 V35 6 V35 C7 C7 C 0 1 N N N 27.701 2.285 38.591 -0.670 0.634 -1.283 C7 V35 7 V35 C8 C8 C 0 1 N N S 29.093 2.458 37.983 -1.605 0.215 -0.147 C8 V35 8 V35 C9 C9 C 0 1 N N N 32.335 0.489 38.178 -5.368 0.904 -0.199 C9 V35 9 V35 C C C 0 1 N N N 31.396 1.683 38.266 -3.918 0.892 0.210 C V35 10 V35 N N N 0 1 N N N 30.090 1.454 38.323 -2.996 0.325 -0.593 N V35 11 V35 O O O 0 1 N N N 31.863 2.830 38.333 -3.581 1.392 1.263 O V35 12 V35 O1B O1B O 0 1 N N N 28.875 1.033 35.922 -0.054 -1.370 0.832 O1B V35 13 V35 O2B O2B O 0 1 N N N ? ? ? -2.233 -1.725 1.164 O2B V35 14 V35 O3B O3B O 0 1 N N N ? ? ? -1.336 -2.090 -0.847 O3B V35 15 V35 B B B -1 1 N N N 28.896 2.440 36.355 -1.296 -1.297 0.266 B V35 16 V35 CL4 CL4 CL 0 0 N N N 26.529 4.963 43.851 5.041 0.187 0.530 CL4 V35 17 V35 H2 H2 H 0 1 N N N 28.436 1.414 41.072 0.965 -1.508 -1.467 H2 V35 18 V35 H3 H3 H 0 1 N N N 27.957 2.466 43.256 3.306 -1.691 -0.727 H3 V35 19 V35 H5 H5 H 0 1 N N N 26.035 5.717 41.251 3.185 2.345 0.651 H5 V35 20 V35 H6 H6 H 0 1 N N N 26.509 4.668 39.088 0.844 2.527 -0.090 H6 V35 21 V35 H71 H71 H 0 1 N N N 27.532 1.208 38.735 -0.880 1.666 -1.564 H71 V35 22 V35 H72 H72 H 0 1 N N N 26.997 2.759 37.891 -0.828 -0.016 -2.143 H72 V35 23 V35 H8 H8 H 0 1 N N N 29.491 3.395 38.399 -1.446 0.865 0.713 H8 V35 24 V35 H91 H91 H 0 1 N N N 32.562 0.277 37.123 -5.477 0.413 -1.166 H91 V35 25 V35 H92 H92 H 0 1 N N N 33.268 0.716 38.715 -5.961 0.373 0.546 H92 V35 26 V35 H93 H93 H 0 1 N N N 31.854 -0.390 38.633 -5.716 1.934 -0.274 H93 V35 27 V35 HN HN H 0 1 N N N 29.777 0.550 38.613 -3.253 -0.010 -1.466 HN V35 28 V35 HOB1 HOB1 H 0 0 N N N 28.870 0.993 34.973 0.200 -2.262 1.108 HOB1 V35 29 V35 HOB2 HOB2 H 0 0 N N N ? ? ? -2.261 -1.206 1.980 HOB2 V35 30 V35 HOB3 HOB3 H 0 0 N N N ? ? ? -0.696 -1.844 -1.529 HOB3 V35 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 V35 C1 C2 DOUB Y N 1 V35 C1 C6 SING Y N 2 V35 C1 C7 SING N N 3 V35 C2 C3 SING Y N 4 V35 C2 H2 SING N N 5 V35 C3 C4 DOUB Y N 6 V35 C3 H3 SING N N 7 V35 C4 C5 SING Y N 8 V35 C4 CL4 SING N N 9 V35 C5 C6 DOUB Y N 10 V35 C5 H5 SING N N 11 V35 C6 H6 SING N N 12 V35 C7 C8 SING N N 13 V35 C7 H71 SING N N 14 V35 C7 H72 SING N N 15 V35 C8 N SING N N 16 V35 C8 B SING N N 17 V35 C8 H8 SING N N 18 V35 C9 C SING N N 19 V35 C9 H91 SING N N 20 V35 C9 H92 SING N N 21 V35 C9 H93 SING N N 22 V35 C N SING N N 23 V35 C O DOUB N N 24 V35 N HN SING N N 25 V35 O1B B SING N N 26 V35 O1B HOB1 SING N N 27 V35 O2B B SING N N 28 V35 O2B HOB2 SING N N 29 V35 O3B B SING N N 30 V35 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 V35 SMILES ACDLabs 10.04 "Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O" V35 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O" V35 SMILES CACTVS 3.341 "CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O" V35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O" V35 SMILES "OpenEye OEToolkits" 1.5.0 "[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O" V35 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-/m1/s1" V35 InChIKey InChI 1.03 FPCXTDQHLFRWCJ-SNVBAGLBSA-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 V35 "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)" V35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-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 V35 "Create component" 1999-07-08 RCSB V35 "Modify descriptor" 2011-06-04 RCSB V35 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id V35 _pdbx_chem_comp_synonyms.name "D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##