data_QBB # _chem_comp.id QBB _chem_comp.name "4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-21 _chem_comp.pdbx_modified_date 2014-10-03 _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 270.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QBB _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 4UMR _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 QBB F1 F1 F 0 1 N N N 30.542 17.592 17.078 -6.718 -0.769 -0.050 F1 QBB 1 QBB C2 C2 C 0 1 Y N N 30.484 16.451 16.336 -5.408 -0.437 -0.046 C2 QBB 2 QBB C3 C3 C 0 1 Y N N 31.655 15.846 15.972 -5.011 0.814 -0.492 C3 QBB 3 QBB C4 C4 C 0 1 Y N N 31.599 14.681 15.228 -3.677 1.158 -0.490 C4 QBB 4 QBB C5 C5 C 0 1 Y N N 30.368 14.147 14.857 -2.723 0.243 -0.037 C5 QBB 5 QBB C6 C6 C 0 1 Y N N 29.198 14.796 15.242 -3.129 -1.016 0.412 C6 QBB 6 QBB C7 C7 C 0 1 Y N N 29.258 15.959 15.990 -4.467 -1.347 0.410 C7 QBB 7 QBB C8 C8 C 0 1 N N N 30.317 12.892 14.043 -1.292 0.606 -0.033 C8 QBB 8 QBB O9 O9 O 0 1 N N N 31.201 12.629 13.226 -0.941 1.702 -0.424 O9 QBB 9 QBB N10 N10 N 0 1 N N N 29.252 12.081 14.264 -0.374 -0.279 0.405 N10 QBB 10 QBB C11 C11 C 0 1 Y N N 28.820 10.956 13.524 0.988 0.026 0.318 C11 QBB 11 QBB C12 C12 C 0 1 Y N N 29.454 10.544 12.359 1.423 1.333 0.499 C12 QBB 12 QBB C13 C13 C 0 1 Y N N 28.990 9.444 11.665 2.768 1.625 0.411 C13 QBB 13 QBB C14 C14 C 0 1 Y N N 27.878 8.738 12.118 3.689 0.623 0.144 C14 QBB 14 QBB C15 C15 C 0 1 N N N 27.392 7.539 11.346 5.147 0.994 0.053 C15 QBB 15 QBB C16 C16 C 0 1 N N N 26.468 6.669 12.181 6.014 -0.259 0.172 C16 QBB 16 QBB N17 N17 N 0 1 N N N 25.437 7.497 12.818 5.512 -1.265 -0.778 N17 QBB 17 QBB C20 C20 C 0 1 N N N 26.035 8.398 13.810 4.225 -1.798 -0.320 C20 QBB 18 QBB C21 C21 C 0 1 Y N N 27.233 9.148 13.286 3.261 -0.676 -0.034 C21 QBB 19 QBB C22 C22 C 0 1 Y N N 27.712 10.257 13.979 1.911 -0.975 0.057 C22 QBB 20 QBB H3 H3 H 0 1 N N N 32.606 16.270 16.260 -5.749 1.521 -0.842 H3 QBB 21 QBB H4 H4 H 0 1 N N N 32.512 14.185 14.934 -3.368 2.133 -0.838 H4 QBB 22 QBB H6 H6 H 0 1 N N N 28.239 14.390 14.956 -2.396 -1.727 0.763 H6 QBB 23 QBB H7 H7 H 0 1 N N N 28.354 16.467 16.294 -4.782 -2.319 0.761 H7 QBB 24 QBB HN10 HN10 H 0 0 N N N 28.695 12.311 15.062 -0.658 -1.127 0.780 HN10 QBB 25 QBB H12 H12 H 0 1 N N N 30.314 11.086 11.994 0.711 2.117 0.708 H12 QBB 26 QBB H13 H13 H 0 1 N N N 29.494 9.128 10.763 3.107 2.641 0.550 H13 QBB 27 QBB H15 H15 H 0 1 N N N 26.847 7.885 10.456 5.339 1.477 -0.906 H15 QBB 28 QBB H15A H15A H 0 0 N N N 28.260 6.940 11.034 5.396 1.684 0.860 H15A QBB 29 QBB H16 H16 H 0 1 N N N 25.986 5.923 11.532 7.049 -0.014 -0.068 H16 QBB 30 QBB H16A H16A H 0 0 N N N 27.054 6.156 12.958 5.953 -0.652 1.187 H16A QBB 31 QBB HN17 HN17 H 0 0 N N N 24.974 8.041 12.118 5.434 -0.878 -1.707 HN17 QBB 32 QBB H20 H20 H 0 1 N N N 25.274 9.129 14.122 3.807 -2.443 -1.093 H20 QBB 33 QBB H20A H20A H 0 0 N N N 26.349 7.802 14.679 4.379 -2.380 0.588 H20A QBB 34 QBB H22 H22 H 0 1 N N N 27.214 10.577 14.882 1.576 -1.993 -0.080 H22 QBB 35 # 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 QBB F1 C2 SING N N 1 QBB C2 C3 DOUB Y N 2 QBB C2 C7 SING Y N 3 QBB C3 C4 SING Y N 4 QBB C4 C5 DOUB Y N 5 QBB C5 C6 SING Y N 6 QBB C5 C8 SING N N 7 QBB C6 C7 DOUB Y N 8 QBB C8 O9 DOUB N N 9 QBB C8 N10 SING N N 10 QBB N10 C11 SING N N 11 QBB C11 C12 DOUB Y N 12 QBB C11 C22 SING Y N 13 QBB C12 C13 SING Y N 14 QBB C13 C14 DOUB Y N 15 QBB C14 C15 SING N N 16 QBB C14 C21 SING Y N 17 QBB C15 C16 SING N N 18 QBB C16 N17 SING N N 19 QBB N17 C20 SING N N 20 QBB C20 C21 SING N N 21 QBB C21 C22 DOUB Y N 22 QBB C3 H3 SING N N 23 QBB C4 H4 SING N N 24 QBB C6 H6 SING N N 25 QBB C7 H7 SING N N 26 QBB N10 HN10 SING N N 27 QBB C12 H12 SING N N 28 QBB C13 H13 SING N N 29 QBB C15 H15 SING N N 30 QBB C15 H15A SING N N 31 QBB C16 H16 SING N N 32 QBB C16 H16A SING N N 33 QBB N17 HN17 SING N N 34 QBB C20 H20 SING N N 35 QBB C20 H20A SING N N 36 QBB C22 H22 SING N N 37 # 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 QBB SMILES ACDLabs 12.01 "Fc1ccc(cc1)C(=O)Nc2ccc3c(c2)CNCC3" QBB InChI InChI 1.03 "InChI=1S/C16H15FN2O/c17-14-4-1-12(2-5-14)16(20)19-15-6-3-11-7-8-18-10-13(11)9-15/h1-6,9,18H,7-8,10H2,(H,19,20)" QBB InChIKey InChI 1.03 PGZJYUJKVGSJFI-UHFFFAOYSA-N QBB SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)C(=O)Nc2ccc3CCNCc3c2" QBB SMILES CACTVS 3.385 "Fc1ccc(cc1)C(=O)Nc2ccc3CCNCc3c2" QBB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)Nc2ccc3c(c2)CNCC3)F" QBB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)Nc2ccc3c(c2)CNCC3)F" # 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 QBB "SYSTEMATIC NAME" ACDLabs 12.01 "4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide" QBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-fluoranyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QBB "Create component" 2014-05-21 EBI QBB "Initial release" 2014-10-08 RCSB #