data_FYY # _chem_comp.id FYY _chem_comp.name "2-aminoethyl (4-bromophenyl)phenylborinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 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 2018-04-26 _chem_comp.pdbx_modified_date 2018-07-13 _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 303.990 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYY _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 6D7X _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 FYY B01 B1 B 0 1 N N N 5.664 -40.070 -0.953 1.584 -0.364 0.180 B01 FYY 1 FYY C02 C1 C 0 1 Y N N 4.267 -39.366 -1.134 2.464 0.930 0.055 C02 FYY 2 FYY C03 C2 C 0 1 Y N N 4.098 -38.051 -0.728 3.488 1.171 0.970 C03 FYY 3 FYY C04 C3 C 0 1 Y N N 2.868 -37.428 -0.880 4.259 2.309 0.856 C04 FYY 4 FYY C05 C4 C 0 1 Y N N 1.805 -38.118 -1.437 4.017 3.211 -0.165 C05 FYY 5 FYY C06 C5 C 0 1 Y N N 1.972 -39.433 -1.842 3.002 2.978 -1.076 C06 FYY 6 FYY C07 C6 C 0 1 Y N N 3.201 -40.057 -1.689 2.229 1.840 -0.975 C07 FYY 7 FYY C08 C7 C 0 1 Y N N 6.313 -40.101 0.482 0.019 -0.256 0.132 C08 FYY 8 FYY C09 C8 C 0 1 Y N N 7.382 -39.272 0.786 -0.761 -1.410 0.080 C09 FYY 9 FYY C10 C9 C 0 1 Y N N 7.946 -39.302 2.053 -2.136 -1.310 0.039 C10 FYY 10 FYY C11 C10 C 0 1 Y N N 7.445 -40.159 3.020 -2.742 -0.065 0.048 C11 FYY 11 FYY C12 C11 C 0 1 Y N N 6.376 -40.987 2.719 -1.972 1.085 0.098 C12 FYY 12 FYY C13 C12 C 0 1 Y N N 5.813 -40.956 1.452 -0.597 0.995 0.146 C13 FYY 13 FYY C15 C13 C 0 1 N N N 7.005 -40.174 -2.962 3.629 -1.598 0.233 C15 FYY 14 FYY C16 C14 C 0 1 N N N 7.175 -38.698 -2.612 4.174 -3.028 0.222 C16 FYY 15 FYY N17 N1 N 0 1 N N N 8.531 -38.263 -2.883 3.718 -3.716 -0.993 N17 FYY 16 FYY O14 O1 O 0 1 N N N 6.214 -40.761 -1.970 2.204 -1.632 0.330 O14 FYY 17 FYY BR1 BR1 BR 0 0 N N N 8.243 -40.192 4.788 -4.628 0.065 -0.010 BR1 FYY 18 FYY H1 H1 H 0 1 N N N 4.926 -37.511 -0.293 3.677 0.468 1.768 H1 FYY 19 FYY H2 H2 H 0 1 N N N 2.740 -36.403 -0.563 5.052 2.497 1.564 H2 FYY 20 FYY H3 H3 H 0 1 N N N 0.848 -37.633 -1.556 4.623 4.101 -0.251 H3 FYY 21 FYY H4 H4 H 0 1 N N N 1.144 -39.972 -2.277 2.821 3.683 -1.874 H4 FYY 22 FYY H5 H5 H 0 1 N N N 3.328 -41.083 -2.003 1.437 1.658 -1.686 H5 FYY 23 FYY H6 H6 H 0 1 N N N 7.776 -38.602 0.036 -0.289 -2.382 0.073 H6 FYY 24 FYY H7 H7 H 0 1 N N N 8.779 -38.655 2.287 -2.740 -2.204 -0.001 H7 FYY 25 FYY H8 H8 H 0 1 N N N 5.982 -41.656 3.470 -2.450 2.053 0.104 H8 FYY 26 FYY H9 H9 H 0 1 N N N 4.980 -41.602 1.219 0.002 1.892 0.190 H9 FYY 27 FYY H10 H10 H 0 1 N N N 6.512 -40.272 -3.940 4.039 -1.059 1.087 H10 FYY 28 FYY H11 H11 H 0 1 N N N 7.988 -40.666 -2.996 3.918 -1.092 -0.688 H11 FYY 29 FYY H12 H12 H 0 1 N N N 6.476 -38.100 -3.216 5.264 -3.001 0.238 H12 FYY 30 FYY H13 H13 H 0 1 N N N 6.955 -38.552 -1.544 3.811 -3.562 1.100 H13 FYY 31 FYY H14 H14 H 0 1 N N N 8.624 -37.295 -2.648 4.065 -4.663 -1.023 H14 FYY 32 FYY H15 H15 H 0 1 N N N 9.170 -38.802 -2.334 2.712 -3.698 -1.063 H15 FYY 33 # 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 FYY C15 C16 SING N N 1 FYY C15 O14 SING N N 2 FYY N17 C16 SING N N 3 FYY O14 B01 SING N N 4 FYY C06 C07 DOUB Y N 5 FYY C06 C05 SING Y N 6 FYY C07 C02 SING Y N 7 FYY C05 C04 DOUB Y N 8 FYY C02 B01 SING N N 9 FYY C02 C03 DOUB Y N 10 FYY B01 C08 SING N N 11 FYY C04 C03 SING Y N 12 FYY C08 C09 DOUB Y N 13 FYY C08 C13 SING Y N 14 FYY C09 C10 SING Y N 15 FYY C13 C12 DOUB Y N 16 FYY C10 C11 DOUB Y N 17 FYY C12 C11 SING Y N 18 FYY C11 BR1 SING N N 19 FYY C03 H1 SING N N 20 FYY C04 H2 SING N N 21 FYY C05 H3 SING N N 22 FYY C06 H4 SING N N 23 FYY C07 H5 SING N N 24 FYY C09 H6 SING N N 25 FYY C10 H7 SING N N 26 FYY C12 H8 SING N N 27 FYY C13 H9 SING N N 28 FYY C15 H10 SING N N 29 FYY C15 H11 SING N N 30 FYY C16 H12 SING N N 31 FYY C16 H13 SING N N 32 FYY N17 H14 SING N N 33 FYY N17 H15 SING N N 34 # 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 FYY SMILES ACDLabs 12.01 "B(c1ccc(Br)cc1)(c2ccccc2)OCCN" FYY InChI InChI 1.03 "InChI=1S/C14H15BBrNO/c16-14-8-6-13(7-9-14)15(18-11-10-17)12-4-2-1-3-5-12/h1-9H,10-11,17H2" FYY InChIKey InChI 1.03 WVCHSOYKLDCILQ-UHFFFAOYSA-N FYY SMILES_CANONICAL CACTVS 3.385 "NCCOB(c1ccccc1)c2ccc(Br)cc2" FYY SMILES CACTVS 3.385 "NCCOB(c1ccccc1)c2ccc(Br)cc2" FYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccccc1)(c2ccc(cc2)Br)OCCN" FYY SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccccc1)(c2ccc(cc2)Br)OCCN" # 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 FYY "SYSTEMATIC NAME" ACDLabs 12.01 "2-aminoethyl (4-bromophenyl)phenylborinate" FYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(4-bromophenyl)-phenyl-boranyl]oxyethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FYY "Create component" 2018-04-26 RCSB FYY "Initial release" 2018-07-18 RCSB #