data_B2Z # _chem_comp.id B2Z _chem_comp.name "(3-(2-FLUOROPHENYL)-N-(1-(2-OXO-2,3-DIHYDRO-1H-BENZO[D]IMIDAZOL-5-YL)ETHYL)BUTANAMIDE)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-25 _chem_comp.pdbx_modified_date 2015-09-04 _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 341.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B2Z _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 5AE1 _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 B2Z F F F 0 1 N N N 21.645 111.069 28.287 5.760 -1.526 -0.602 F B2Z 1 B2Z C18 C18 C 0 1 Y N N 21.380 112.281 28.819 5.769 -0.204 -0.323 C18 B2Z 2 B2Z C17 C17 C 0 1 Y N N 21.217 112.375 30.196 6.874 0.565 -0.646 C17 B2Z 3 B2Z C16 C16 C 0 1 Y N N 20.934 113.595 30.830 6.882 1.917 -0.361 C16 B2Z 4 B2Z C15 C15 C 0 1 Y N N 20.823 114.742 30.063 5.787 2.502 0.247 C15 B2Z 5 B2Z C14 C14 C 0 1 Y N N 21.003 114.663 28.671 4.683 1.735 0.570 C14 B2Z 6 B2Z C13 C13 C 0 1 Y N N 21.254 113.424 28.035 4.671 0.384 0.280 C13 B2Z 7 B2Z C1 C1 C 0 1 N N S 21.478 113.347 26.554 3.465 -0.451 0.627 C1 B2Z 8 B2Z C C C 0 1 N N N 20.456 114.068 25.669 3.219 -0.388 2.136 C B2Z 9 B2Z C2 C2 C 0 1 N N N 22.883 113.920 26.344 2.240 0.091 -0.112 C2 B2Z 10 B2Z C3 C3 C 0 1 N N N 23.384 113.462 25.027 1.061 -0.814 0.137 C3 B2Z 11 B2Z O O O 0 1 N N N 23.707 112.306 24.892 1.189 -1.796 0.838 O B2Z 12 B2Z N N N 0 1 N N N 23.440 114.340 24.066 -0.134 -0.533 -0.418 N B2Z 13 B2Z C4 C4 C 0 1 N N R 24.032 113.934 22.793 -1.280 -1.413 -0.175 C4 B2Z 14 B2Z C5 C5 C 0 1 N N N 24.864 115.067 22.242 -1.253 -2.572 -1.174 C5 B2Z 15 B2Z C6 C6 C 0 1 Y N N 23.021 113.435 21.822 -2.558 -0.633 -0.345 C6 B2Z 16 B2Z C11 C11 C 0 1 Y N N 23.418 112.441 20.917 -3.612 -0.843 0.523 C11 B2Z 17 B2Z C10 C10 C 0 1 Y N N 22.460 111.932 20.034 -4.788 -0.125 0.366 C10 B2Z 18 B2Z N1 N1 N 0 1 N N N 22.568 111.010 19.102 -5.997 -0.109 1.057 N1 B2Z 19 B2Z C12 C12 C 0 1 N N N 21.398 110.891 18.512 -6.808 0.791 0.472 C12 B2Z 20 B2Z O1 O1 O 0 1 N N N 21.264 110.028 17.550 -7.942 1.052 0.831 O1 B2Z 21 B2Z N2 N2 N 0 1 N N N 20.469 111.741 19.019 -6.176 1.361 -0.571 N2 B2Z 22 B2Z C9 C9 C 0 1 Y N N 21.129 112.401 19.993 -4.901 0.808 -0.667 C9 B2Z 23 B2Z C8 C8 C 0 1 Y N N 20.742 113.360 20.911 -3.837 1.012 -1.532 C8 B2Z 24 B2Z C7 C7 C 0 1 Y N N 21.683 113.895 21.815 -2.668 0.296 -1.365 C7 B2Z 25 B2Z H17 H17 H 0 1 N N N 21.311 111.482 30.797 7.731 0.108 -1.121 H17 B2Z 26 B2Z H16 H16 H 0 1 N N N 20.805 113.638 31.901 7.744 2.517 -0.613 H16 B2Z 27 B2Z H15 H15 H 0 1 N N N 20.600 115.690 30.530 5.794 3.559 0.470 H15 B2Z 28 B2Z H14 H14 H 0 1 N N N 20.949 115.563 28.077 3.828 2.193 1.045 H14 B2Z 29 B2Z H1 H1 H 0 1 N N N 21.495 112.287 26.260 3.641 -1.484 0.330 H1 B2Z 30 B2Z HC1 HC1 H 0 1 N N N 20.729 113.938 24.612 4.091 -0.774 2.663 HC1 B2Z 31 B2Z HC2 HC2 H 0 1 N N N 19.456 113.644 25.844 3.043 0.646 2.433 HC2 B2Z 32 B2Z HC3 HC3 H 0 1 N N N 20.448 115.140 25.916 2.346 -0.992 2.387 HC3 B2Z 33 B2Z H21C H21C H 0 0 N N N 22.843 115.019 26.364 2.011 1.094 0.250 H21C B2Z 34 B2Z H22C H22C H 0 0 N N N 23.552 113.563 27.141 2.448 0.130 -1.181 H22C B2Z 35 B2Z H H H 0 1 N N N 23.087 115.267 24.196 -0.236 0.253 -0.978 H B2Z 36 B2Z H4 H4 H 0 1 N N N 24.721 113.102 23.000 -1.227 -1.808 0.840 H4 B2Z 37 B2Z H51C H51C H 0 0 N N N 25.310 114.763 21.284 -0.329 -3.136 -1.052 H51C B2Z 38 B2Z H52C H52C H 0 0 N N N 24.225 115.948 22.085 -2.106 -3.227 -0.994 H52C B2Z 39 B2Z H53C H53C H 0 0 N N N 25.663 115.316 22.956 -1.306 -2.177 -2.189 H53C B2Z 40 B2Z H11 H11 H 0 1 N N N 24.435 112.078 20.902 -3.521 -1.566 1.320 H11 B2Z 41 B2Z H7 H7 H 0 1 N N N 21.379 114.664 22.509 -1.838 0.458 -2.036 H7 B2Z 42 B2Z HA HA H 0 1 N N N 23.394 110.491 18.881 -6.218 -0.655 1.829 HA B2Z 43 B2Z H2 H2 H 0 1 N N N 19.516 111.852 18.736 -6.544 2.041 -1.156 H2 B2Z 44 B2Z H8 H8 H 0 1 N N N 19.717 113.700 20.936 -3.921 1.732 -2.332 H8 B2Z 45 # 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 B2Z F C18 SING N N 1 B2Z C18 C17 SING Y N 2 B2Z C18 C13 DOUB Y N 3 B2Z C17 C16 DOUB Y N 4 B2Z C16 C15 SING Y N 5 B2Z C15 C14 DOUB Y N 6 B2Z C14 C13 SING Y N 7 B2Z C13 C1 SING N N 8 B2Z C1 C SING N N 9 B2Z C1 C2 SING N N 10 B2Z C2 C3 SING N N 11 B2Z C3 O DOUB N N 12 B2Z C3 N SING N N 13 B2Z N C4 SING N N 14 B2Z C4 C5 SING N N 15 B2Z C4 C6 SING N N 16 B2Z C6 C11 SING Y N 17 B2Z C6 C7 DOUB Y N 18 B2Z C11 C10 DOUB Y N 19 B2Z C10 N1 SING N N 20 B2Z C10 C9 SING Y N 21 B2Z N1 C12 SING N N 22 B2Z C12 O1 DOUB N N 23 B2Z C12 N2 SING N N 24 B2Z N2 C9 SING N N 25 B2Z C9 C8 DOUB Y N 26 B2Z C8 C7 SING Y N 27 B2Z C17 H17 SING N N 28 B2Z C16 H16 SING N N 29 B2Z C15 H15 SING N N 30 B2Z C14 H14 SING N N 31 B2Z C1 H1 SING N N 32 B2Z C HC1 SING N N 33 B2Z C HC2 SING N N 34 B2Z C HC3 SING N N 35 B2Z C2 H21C SING N N 36 B2Z C2 H22C SING N N 37 B2Z N H SING N N 38 B2Z C4 H4 SING N N 39 B2Z C5 H51C SING N N 40 B2Z C5 H52C SING N N 41 B2Z C5 H53C SING N N 42 B2Z C11 H11 SING N N 43 B2Z C7 H7 SING N N 44 B2Z N1 HA SING N N 45 B2Z N2 H2 SING N N 46 B2Z C8 H8 SING N N 47 # 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 B2Z InChI InChI 1.03 "InChI=1S/C19H20FN3O2/c1-11(14-5-3-4-6-15(14)20)9-18(24)21-12(2)13-7-8-16-17(10-13)23-19(25)22-16/h3-8,10-12H,9H2,1-2H3,(H,21,24)(H2,22,23,25)/t11-,12+/m0/s1" B2Z InChIKey InChI 1.03 QMZGJDIRPYTWRL-NWDGAFQWSA-N B2Z SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CC(=O)N[C@H](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F" B2Z SMILES CACTVS 3.385 "C[CH](CC(=O)N[CH](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F" B2Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)N2)c3ccccc3F" B2Z SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(=O)NC(C)c1ccc2c(c1)NC(=O)N2)c3ccccc3F" # 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 B2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-(2-fluorophenyl)-N-[(1R)-1-(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)ethyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B2Z "Create component" 2015-08-25 EBI B2Z "Initial release" 2015-09-09 RCSB #