data_7NS # _chem_comp.id 7NS _chem_comp.name "[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 B Br N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _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 253.931 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NS _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 5TYM _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 7NS BR BR1 BR 0 0 N N N 16.199 10.732 -18.349 -2.592 -1.418 -0.049 BR01 7NS 1 7NS C02 C1 C 0 1 Y N N 16.553 9.425 -19.714 -1.123 -0.235 0.094 C02 7NS 2 7NS C03 C2 C 0 1 Y N N 17.495 9.730 -20.680 -1.319 1.125 -0.045 C03 7NS 3 7NS C04 C3 C 0 1 Y N N 17.760 8.789 -21.663 -0.238 2.000 0.060 C04 7NS 4 7NS B05 B1 B 0 1 N N N 18.867 9.159 -22.801 -0.458 3.546 -0.097 B05 7NS 5 7NS O06 O1 O 0 1 N N N 19.888 8.237 -23.146 -1.760 4.056 -0.347 O06 7NS 6 7NS C08 C4 C 0 1 Y N N 17.115 7.556 -21.717 1.038 1.498 0.306 C08 7NS 7 7NS C09 C5 C 0 1 Y N N 16.166 7.265 -20.757 1.227 0.131 0.444 C09 7NS 8 7NS N10 N1 N 0 1 N N N 15.476 6.015 -20.793 2.505 -0.377 0.690 N10 7NS 9 7NS C11 C6 C 0 1 N N N 14.463 5.682 -20.032 2.704 -1.664 -0.002 C11 7NS 10 7NS C12 C7 C 0 1 N N N 14.230 4.147 -20.246 3.944 -1.508 -0.907 C12 7NS 11 7NS C13 C8 C 0 1 N N N 15.151 3.752 -21.396 4.711 -0.330 -0.250 C13 7NS 12 7NS C14 C9 C 0 1 N N N 15.550 4.907 -21.950 3.547 0.568 0.237 C14 7NS 13 7NS C15 C10 C 0 1 Y N N 15.886 8.205 -19.770 0.143 -0.733 0.343 C15 7NS 14 7NS H1 H1 H 0 1 N N N 18.012 10.678 -20.669 -2.309 1.512 -0.236 H1 7NS 15 7NS H2 H2 H 0 1 N Y N 18.817 10.223 -23.353 0.450 4.279 -0.009 H2 7NS 16 7NS H3 H3 H 0 1 N N N 20.440 8.614 -23.821 -1.796 5.019 -0.428 H3 7NS 17 7NS H4 H4 H 0 1 N N N 17.352 6.843 -22.493 1.879 2.171 0.387 H4 7NS 18 7NS H5 H5 H 0 1 N N N 14.697 5.887 -18.977 2.875 -2.455 0.728 H5 7NS 19 7NS H6 H6 H 0 1 N N N 13.566 6.247 -20.325 1.828 -1.899 -0.607 H6 7NS 20 7NS H7 H7 H 0 1 N N N 13.180 3.950 -20.509 4.548 -2.416 -0.894 H7 7NS 21 7NS H8 H8 H 0 1 N N N 14.491 3.588 -19.335 3.649 -1.258 -1.926 H8 7NS 22 7NS H9 H9 H 0 1 N N N 14.607 3.141 -22.131 5.314 -0.677 0.589 H9 7NS 23 7NS H10 H10 H 0 1 N N N 16.017 3.188 -21.019 5.328 0.191 -0.982 H10 7NS 24 7NS H11 H11 H 0 1 N N N 16.581 4.814 -22.322 3.173 1.181 -0.583 H11 7NS 25 7NS H12 H12 H 0 1 N N N 14.883 5.180 -22.781 3.874 1.198 1.064 H12 7NS 26 7NS H13 H13 H 0 1 N N N 15.132 7.982 -19.029 0.290 -1.798 0.451 H13 7NS 27 # 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 7NS O06 B05 SING N N 1 7NS B05 C04 SING N N 2 7NS C14 C13 SING N N 3 7NS C14 N10 SING N N 4 7NS C08 C04 DOUB Y N 5 7NS C08 C09 SING Y N 6 7NS C04 C03 SING Y N 7 7NS C13 C12 SING N N 8 7NS N10 C09 SING N N 9 7NS N10 C11 SING N N 10 7NS C09 C15 DOUB Y N 11 7NS C03 C02 DOUB Y N 12 7NS C12 C11 SING N N 13 7NS C15 C02 SING Y N 14 7NS C02 BR SING N N 15 7NS C03 H1 SING N N 16 7NS B05 H2 SING N N 17 7NS O06 H3 SING N N 18 7NS C08 H4 SING N N 19 7NS C11 H5 SING N N 20 7NS C11 H6 SING N N 21 7NS C12 H7 SING N N 22 7NS C12 H8 SING N N 23 7NS C13 H9 SING N N 24 7NS C13 H10 SING N N 25 7NS C14 H11 SING N N 26 7NS C14 H12 SING N N 27 7NS C15 H13 SING N N 28 # 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 7NS SMILES ACDLabs 12.01 "Brc1cc(BO)cc(c1)N2CCCC2" 7NS InChI InChI 1.03 "InChI=1S/C10H13BBrNO/c12-9-5-8(11-14)6-10(7-9)13-3-1-2-4-13/h5-7,11,14H,1-4H2" 7NS InChIKey InChI 1.03 NSKSGJKZESIODM-UHFFFAOYSA-N 7NS SMILES_CANONICAL CACTVS 3.385 "OBc1cc(Br)cc(c1)N2CCCC2" 7NS SMILES CACTVS 3.385 "OBc1cc(Br)cc(c1)N2CCCC2" 7NS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1cc(cc(c1)Br)N2CCCC2)O" 7NS SMILES "OpenEye OEToolkits" 2.0.6 "B(c1cc(cc(c1)Br)N2CCCC2)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 7NS "SYSTEMATIC NAME" ACDLabs 12.01 "[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid" 7NS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-bromanyl-5-pyrrolidin-1-yl-phenyl)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 7NS "Create component" 2016-11-21 RCSB 7NS "Initial release" 2017-12-06 RCSB #