data_QB5 # _chem_comp.id QB5 _chem_comp.name "N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 378.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QB5 _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 6Z7F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QB5 C10 C1 C 0 1 Y N N 43.377 16.580 7.844 -0.559 -2.526 -0.390 C10 QB5 1 QB5 C15 C2 C 0 1 Y N N 42.617 18.476 9.740 -0.647 0.239 -0.081 C15 QB5 2 QB5 C17 C3 C 0 1 Y N N 41.674 17.952 8.873 -1.822 -0.480 -0.176 C17 QB5 3 QB5 C22 C4 C 0 1 Y N N 39.623 18.671 11.118 -4.396 2.115 0.083 C22 QB5 4 QB5 C01 C5 C 0 1 N N N 39.716 15.192 5.515 -4.358 -4.574 0.093 C01 QB5 5 QB5 C05 C6 C 0 1 N N N 40.984 15.399 6.295 -3.048 -3.830 0.105 C05 QB5 6 QB5 O06 O1 O 0 1 N N N 41.921 14.610 6.230 -2.063 -4.344 0.593 O06 QB5 7 QB5 N07 N1 N 0 1 N N N 41.008 16.520 7.064 -2.969 -2.593 -0.425 N07 QB5 8 QB5 C09 C7 C 0 1 Y N N 42.041 16.996 7.913 -1.781 -1.867 -0.330 C09 QB5 9 QB5 C12 C8 C 0 1 Y N N 44.310 17.107 8.719 0.616 -1.812 -0.296 C12 QB5 10 QB5 C14 C9 C 0 1 Y N N 43.941 18.053 9.671 0.581 -0.425 -0.141 C14 QB5 11 QB5 O18 O2 O 0 1 N N N 40.344 18.290 8.850 -3.020 0.162 -0.119 O18 QB5 12 QB5 C19 C10 C 0 1 N N N 39.856 19.284 9.764 -2.987 1.582 0.040 C19 QB5 13 QB5 C23 C11 C 0 1 Y N N 39.201 17.355 11.243 -5.057 2.227 1.292 C23 QB5 14 QB5 C25 C12 C 0 1 Y N N 38.981 16.796 12.491 -6.347 2.721 1.331 C25 QB5 15 QB5 C27 C13 C 0 1 Y N N 39.176 17.544 13.632 -6.976 3.104 0.162 C27 QB5 16 QB5 C29 C14 C 0 1 Y N N 39.587 18.857 13.522 -6.315 2.993 -1.047 C29 QB5 17 QB5 C31 C15 C 0 1 Y N N 39.814 19.415 12.273 -5.025 2.498 -1.087 C31 QB5 18 QB5 C33 C16 C 0 1 N N N 44.938 18.645 10.614 1.840 0.340 -0.041 C33 QB5 19 QB5 O34 O3 O 0 1 N N N 45.060 19.863 10.718 1.808 1.548 0.094 O34 QB5 20 QB5 N35 N2 N 0 1 N N N 45.677 17.793 11.331 3.024 -0.301 -0.099 N35 QB5 21 QB5 C37 C17 C 0 1 N N N 46.687 18.239 12.282 4.273 0.458 0.000 C37 QB5 22 QB5 C40 C18 C 0 1 N N N 46.091 18.998 13.449 5.462 -0.501 -0.094 C40 QB5 23 QB5 C43 C19 C 0 1 Y N N 44.884 18.334 14.043 6.747 0.280 0.008 C43 QB5 24 QB5 C44 C20 C 0 1 Y N N 44.782 17.136 14.677 7.738 0.060 0.893 C44 QB5 25 QB5 N46 N3 N 0 1 Y N N 43.470 16.990 15.031 8.710 0.989 0.637 N46 QB5 26 QB5 C48 C21 C 0 1 Y N N 42.823 18.083 14.613 8.279 1.744 -0.396 C48 QB5 27 QB5 N50 N4 N 0 1 Y N N 43.636 18.933 14.008 7.106 1.311 -0.770 N50 QB5 28 QB5 H1 H1 H 0 1 N N N 43.678 15.849 7.109 -0.530 -3.599 -0.505 H1 QB5 29 QB5 H2 H2 H 0 1 N N N 42.325 19.215 10.472 -0.678 1.312 0.038 H2 QB5 30 QB5 H3 H3 H 0 1 N N N 39.795 14.267 4.925 -4.691 -4.707 -0.936 H3 QB5 31 QB5 H4 H4 H 0 1 N N N 38.867 15.112 6.210 -4.227 -5.549 0.562 H4 QB5 32 QB5 H5 H5 H 0 1 N N N 39.558 16.045 4.839 -5.105 -4.003 0.645 H5 QB5 33 QB5 H6 H6 H 0 1 N N N 40.185 17.087 7.026 -3.739 -2.208 -0.873 H6 QB5 34 QB5 H7 H7 H 0 1 N N N 45.338 16.780 8.663 1.565 -2.327 -0.343 H7 QB5 35 QB5 H8 H8 H 0 1 N N N 40.597 20.092 9.853 -2.454 2.029 -0.799 H8 QB5 36 QB5 H9 H9 H 0 1 N N N 38.910 19.695 9.383 -2.476 1.831 0.970 H9 QB5 37 QB5 H10 H10 H 0 1 N N N 39.042 16.759 10.356 -4.565 1.927 2.205 H10 QB5 38 QB5 H11 H11 H 0 1 N N N 38.655 15.769 12.570 -6.863 2.807 2.276 H11 QB5 39 QB5 H12 H12 H 0 1 N N N 39.008 17.106 14.605 -7.984 3.490 0.192 H12 QB5 40 QB5 H13 H13 H 0 1 N N N 39.732 19.452 14.412 -6.807 3.293 -1.961 H13 QB5 41 QB5 H14 H14 H 0 1 N N N 40.143 20.441 12.199 -4.509 2.411 -2.032 H14 QB5 42 QB5 H15 H15 H 0 1 N N N 45.531 16.811 11.210 3.049 -1.265 -0.207 H15 QB5 43 QB5 H16 H16 H 0 1 N N N 47.220 17.358 12.670 4.325 1.181 -0.814 H16 QB5 44 QB5 H17 H17 H 0 1 N N N 47.397 18.897 11.759 4.305 0.983 0.955 H17 QB5 45 QB5 H18 H18 H 0 1 N N N 46.858 19.090 14.232 5.410 -1.224 0.720 H18 QB5 46 QB5 H19 H19 H 0 1 N N N 45.801 20.000 13.100 5.430 -1.026 -1.049 H19 QB5 47 QB5 H20 H20 H 0 1 N N N 45.582 16.435 14.865 7.761 -0.702 1.658 H20 QB5 48 QB5 H21 H21 H 0 1 N N N 43.069 16.211 15.513 9.552 1.086 1.110 H21 QB5 49 QB5 H22 H22 H 0 1 N N N 41.765 18.251 14.752 8.817 2.568 -0.841 H22 QB5 50 # # 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 QB5 C01 C05 SING N N 1 QB5 O06 C05 DOUB N N 2 QB5 C05 N07 SING N N 3 QB5 N07 C09 SING N N 4 QB5 C10 C09 DOUB Y N 5 QB5 C10 C12 SING Y N 6 QB5 C09 C17 SING Y N 7 QB5 C12 C14 DOUB Y N 8 QB5 O18 C17 SING N N 9 QB5 O18 C19 SING N N 10 QB5 C17 C15 DOUB Y N 11 QB5 C14 C15 SING Y N 12 QB5 C14 C33 SING N N 13 QB5 C19 C22 SING N N 14 QB5 C33 O34 DOUB N N 15 QB5 C33 N35 SING N N 16 QB5 C22 C23 DOUB Y N 17 QB5 C22 C31 SING Y N 18 QB5 C23 C25 SING Y N 19 QB5 N35 C37 SING N N 20 QB5 C31 C29 DOUB Y N 21 QB5 C37 C40 SING N N 22 QB5 C25 C27 DOUB Y N 23 QB5 C40 C43 SING N N 24 QB5 C29 C27 SING Y N 25 QB5 N50 C43 SING Y N 26 QB5 N50 C48 DOUB Y N 27 QB5 C43 C44 DOUB Y N 28 QB5 C48 N46 SING Y N 29 QB5 C44 N46 SING Y N 30 QB5 C10 H1 SING N N 31 QB5 C15 H2 SING N N 32 QB5 C01 H3 SING N N 33 QB5 C01 H4 SING N N 34 QB5 C01 H5 SING N N 35 QB5 N07 H6 SING N N 36 QB5 C12 H7 SING N N 37 QB5 C19 H8 SING N N 38 QB5 C19 H9 SING N N 39 QB5 C23 H10 SING N N 40 QB5 C25 H11 SING N N 41 QB5 C27 H12 SING N N 42 QB5 C29 H13 SING N N 43 QB5 C31 H14 SING N N 44 QB5 N35 H15 SING N N 45 QB5 C37 H16 SING N N 46 QB5 C37 H17 SING N N 47 QB5 C40 H18 SING N N 48 QB5 C40 H19 SING N N 49 QB5 C44 H20 SING N N 50 QB5 N46 H21 SING N N 51 QB5 C48 H22 SING N N 52 # # 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 QB5 InChI InChI 1.03 "InChI=1S/C21H22N4O3/c1-15(26)25-19-8-7-17(21(27)23-10-9-18-12-22-14-24-18)11-20(19)28-13-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)(H,23,27)(H,25,26)" QB5 InChIKey InChI 1.03 XBDVUPNUNZHFJB-UHFFFAOYSA-N QB5 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3" QB5 SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3" QB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3" QB5 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3" # _pdbx_chem_comp_identifier.comp_id QB5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-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 QB5 "Create component" 2020-06-01 PDBE QB5 "Initial release" 2020-07-29 RCSB QB5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QB5 _pdbx_chem_comp_synonyms.name "4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##