data_L1H # _chem_comp.id L1H _chem_comp.name "3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-12 _chem_comp.pdbx_modified_date 2019-11-15 _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 404.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L1H _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 6S9B _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 L1H C2 C1 C 0 1 Y N N -54.545 25.096 1.098 2.794 2.314 -0.512 C2 L1H 1 L1H C3 C2 C 0 1 Y N N -53.755 25.807 0.192 3.980 1.626 -0.329 C3 L1H 2 L1H C4 C3 C 0 1 Y N N -52.575 25.244 -0.315 3.964 0.252 -0.094 C4 L1H 3 L1H C5 C4 C 0 1 Y N N -52.212 23.958 0.101 2.752 -0.429 -0.045 C5 L1H 4 L1H C6 C5 C 0 1 Y N N -52.992 23.232 1.027 1.558 0.267 -0.231 C6 L1H 5 L1H C7 C6 C 0 1 Y N N -54.177 23.819 1.504 1.586 1.643 -0.465 C7 L1H 6 L1H C8 C7 C 0 1 N N N -52.641 21.840 1.440 0.267 -0.451 -0.180 C8 L1H 7 L1H O9 O1 O 0 1 N N N -53.112 21.368 2.460 0.245 -1.649 0.024 O9 L1H 8 L1H N10 N1 N 0 1 N N N -51.846 21.101 0.613 -0.886 0.224 -0.359 N10 L1H 9 L1H C11 C8 C 0 1 Y N N -51.459 19.779 0.762 -2.095 -0.448 -0.312 C11 L1H 10 L1H C15 C9 C 0 1 Y N N -50.951 15.329 1.521 -5.622 -3.269 -0.035 C15 L1H 11 L1H C16 C10 C 0 1 Y N N -49.821 15.528 0.727 -6.322 -2.096 -0.275 C16 L1H 12 L1H C17 C11 C 0 1 Y N N -49.525 16.789 0.223 -5.651 -0.902 -0.438 C17 L1H 13 L1H C18 C12 C 0 1 Y N N -50.364 17.870 0.499 -4.267 -0.872 -0.361 C18 L1H 14 L1H C21 C13 C 0 1 N N N -49.573 19.823 -2.196 -3.760 2.283 0.602 C21 L1H 15 L1H C23 C14 C 0 1 N N N -50.556 20.895 -2.670 -4.855 1.597 1.422 C23 L1H 16 L1H C27 C15 C 0 1 Y N N -50.380 25.982 -3.320 7.621 -0.542 0.243 C27 L1H 17 L1H C30 C16 C 0 1 Y N N -51.472 27.350 -1.203 5.233 -1.857 0.336 C30 L1H 18 L1H F1 F1 F 0 1 N N N -55.682 25.645 1.588 2.816 3.646 -0.733 F1 L1H 19 L1H N12 N2 N 0 1 Y N N -52.133 18.863 1.409 -2.234 -1.732 -0.100 N12 L1H 20 L1H C13 C17 C 0 1 Y N N -51.506 17.669 1.302 -3.552 -2.057 -0.117 C13 L1H 21 L1H C14 C18 C 0 1 Y N N -51.789 16.392 1.810 -4.247 -3.258 0.045 C14 L1H 22 L1H N19 N3 N 0 1 Y N N -50.365 19.217 0.150 -3.320 0.132 -0.474 N19 L1H 23 L1H C20 C19 C 0 1 N N N -49.348 19.906 -0.674 -3.584 1.550 -0.729 C20 L1H 24 L1H C22 C20 C 0 1 N N N -48.246 20.085 -2.914 -4.158 3.737 0.335 C22 L1H 25 L1H O24 O2 O 0 1 N N N -50.055 18.531 -2.589 -2.531 2.253 1.330 O24 L1H 26 L1H C25 C21 C 0 1 Y N N -51.721 25.974 -1.304 5.238 -0.484 0.102 C25 L1H 27 L1H C26 C22 C 0 1 Y N N -51.162 25.284 -2.407 6.461 0.190 0.054 C26 L1H 28 L1H C28 C23 C 0 1 Y N N -50.178 27.343 -3.136 7.533 -1.903 0.470 C28 L1H 29 L1H N29 N4 N 0 1 Y N N -50.721 27.974 -2.102 6.363 -2.511 0.510 N29 L1H 30 L1H H1 H1 H 0 1 N N N -54.055 26.797 -0.120 4.921 2.155 -0.367 H1 L1H 31 L1H H2 H2 H 0 1 N N N -51.313 23.510 -0.296 2.736 -1.494 0.135 H2 L1H 32 L1H H3 H3 H 0 1 N N N -54.806 23.273 2.191 0.662 2.185 -0.604 H3 L1H 33 L1H H4 H4 H 0 1 N N N -51.501 21.571 -0.199 -0.868 1.180 -0.522 H4 L1H 34 L1H H5 H5 H 0 1 N N N -51.172 14.346 1.910 -6.159 -4.198 0.090 H5 L1H 35 L1H H6 H6 H 0 1 N N N -49.171 14.695 0.502 -7.400 -2.118 -0.336 H6 L1H 36 L1H H7 H7 H 0 1 N N N -48.643 16.933 -0.384 -6.203 0.008 -0.624 H7 L1H 37 L1H H8 H8 H 0 1 N N N -51.528 20.745 -2.178 -4.571 0.562 1.612 H8 L1H 38 L1H H9 H9 H 0 1 N N N -50.165 21.890 -2.413 -4.981 2.120 2.370 H9 L1H 39 L1H H10 H10 H 0 1 N N N -50.682 20.820 -3.760 -5.793 1.621 0.867 H10 L1H 40 L1H H11 H11 H 0 1 N N N -49.935 25.472 -4.162 8.585 -0.055 0.208 H11 L1H 41 L1H H12 H12 H 0 1 N N N -51.897 27.910 -0.383 4.295 -2.391 0.376 H12 L1H 42 L1H H13 H13 H 0 1 N N N -52.662 16.238 2.427 -3.708 -4.175 0.232 H13 L1H 43 L1H H14 H14 H 0 1 N N N -48.368 19.459 -0.450 -4.493 1.650 -1.322 H14 L1H 44 L1H H15 H15 H 0 1 N N N -49.341 20.968 -0.388 -2.746 1.983 -1.274 H15 L1H 45 L1H H16 H16 H 0 1 N N N -47.505 19.334 -2.602 -5.096 3.760 -0.220 H16 L1H 46 L1H H17 H17 H 0 1 N N N -48.398 20.020 -4.001 -4.284 4.259 1.284 H17 L1H 47 L1H H18 H18 H 0 1 N N N -47.881 21.090 -2.655 -3.378 4.225 -0.249 H18 L1H 48 L1H H19 H19 H 0 1 N N N -50.879 18.353 -2.151 -2.569 2.700 2.186 H19 L1H 49 L1H H20 H20 H 0 1 N N N -51.341 24.227 -2.537 6.500 1.254 -0.125 H20 L1H 50 L1H H21 H21 H 0 1 N N N -49.573 27.894 -3.841 8.436 -2.476 0.618 H21 L1H 51 # # 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 L1H C27 C28 DOUB Y N 1 L1H C27 C26 SING Y N 2 L1H C28 N29 SING Y N 3 L1H C22 C21 SING N N 4 L1H C23 C21 SING N N 5 L1H O24 C21 SING N N 6 L1H C26 C25 DOUB Y N 7 L1H C21 C20 SING N N 8 L1H N29 C30 DOUB Y N 9 L1H C25 C30 SING Y N 10 L1H C25 C4 SING N N 11 L1H C20 N19 SING N N 12 L1H C4 C5 DOUB Y N 13 L1H C4 C3 SING Y N 14 L1H C5 C6 SING Y N 15 L1H N19 C18 SING Y N 16 L1H N19 C11 SING Y N 17 L1H C3 C2 DOUB Y N 18 L1H C17 C18 DOUB Y N 19 L1H C17 C16 SING Y N 20 L1H C18 C13 SING Y N 21 L1H N10 C11 SING N N 22 L1H N10 C8 SING N N 23 L1H C16 C15 DOUB Y N 24 L1H C11 N12 DOUB Y N 25 L1H C6 C8 SING N N 26 L1H C6 C7 DOUB Y N 27 L1H C2 C7 SING Y N 28 L1H C2 F1 SING N N 29 L1H C13 N12 SING Y N 30 L1H C13 C14 DOUB Y N 31 L1H C8 O9 DOUB N N 32 L1H C15 C14 SING Y N 33 L1H C3 H1 SING N N 34 L1H C5 H2 SING N N 35 L1H C7 H3 SING N N 36 L1H N10 H4 SING N N 37 L1H C15 H5 SING N N 38 L1H C16 H6 SING N N 39 L1H C17 H7 SING N N 40 L1H C23 H8 SING N N 41 L1H C23 H9 SING N N 42 L1H C23 H10 SING N N 43 L1H C27 H11 SING N N 44 L1H C30 H12 SING N N 45 L1H C14 H13 SING N N 46 L1H C20 H14 SING N N 47 L1H C20 H15 SING N N 48 L1H C22 H16 SING N N 49 L1H C22 H17 SING N N 50 L1H C22 H18 SING N N 51 L1H O24 H19 SING N N 52 L1H C26 H20 SING N N 53 L1H C28 H21 SING N N 54 # # 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 L1H InChI InChI 1.03 "InChI=1S/C23H21FN4O2/c1-23(2,30)14-28-20-8-4-3-7-19(20)26-22(28)27-21(29)17-10-16(11-18(24)12-17)15-6-5-9-25-13-15/h3-13,30H,14H2,1-2H3,(H,26,27,29)" L1H InChIKey InChI 1.03 DJZWMTBYRCKZMQ-UHFFFAOYSA-N L1H SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)Cn1c(NC(=O)c2cc(F)cc(c2)c3cccnc3)nc4ccccc14" L1H SMILES CACTVS 3.385 "CC(C)(O)Cn1c(NC(=O)c2cc(F)cc(c2)c3cccnc3)nc4ccccc14" L1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(Cn1c2ccccc2nc1NC(=O)c3cc(cc(c3)F)c4cccnc4)O" L1H SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(Cn1c2ccccc2nc1NC(=O)c3cc(cc(c3)F)c4cccnc4)O" # _pdbx_chem_comp_identifier.comp_id L1H _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 "3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-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 L1H "Create component" 2019-07-12 PDBE L1H "Initial release" 2019-11-20 RCSB ##