data_L1K # _chem_comp.id L1K _chem_comp.name "~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 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 386.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L1K _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 6S9C _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 L1K C1 C1 C 0 1 N N N -18.616 -48.138 -1.563 2.368 -2.293 1.305 C1 L1K 1 L1K C2 C2 C 0 1 N N N -19.526 -49.258 -2.093 3.660 -2.374 0.489 C2 L1K 2 L1K C3 C3 C 0 1 N N N -20.822 -48.617 -2.637 3.966 -3.838 0.164 C3 L1K 3 L1K C5 C4 C 0 1 N N N -19.968 -50.330 -1.079 3.492 -1.587 -0.812 C5 L1K 4 L1K C7 C5 C 0 1 Y N N -17.801 -50.923 0.382 4.126 0.828 -0.328 C7 L1K 5 L1K C8 C6 C 0 1 Y N N -16.644 -50.191 0.066 5.510 0.886 -0.385 C8 L1K 6 L1K C11 C7 C 0 1 Y N N -16.477 -52.065 2.106 4.057 3.195 0.174 C11 L1K 7 L1K C12 C8 C 0 1 Y N N -17.689 -51.874 1.427 3.386 1.989 -0.047 C12 L1K 8 L1K N13 N1 N 0 1 Y N N -18.887 -52.470 1.580 2.074 1.639 -0.055 N13 L1K 9 L1K C16 C9 C 0 1 N N N -21.752 -53.289 1.341 -0.400 0.313 -0.201 C16 L1K 10 L1K C18 C10 C 0 1 Y N N -23.185 -53.589 0.998 -1.679 -0.428 -0.288 C18 L1K 11 L1K C19 C11 C 0 1 Y N N -23.828 -54.709 1.555 -1.698 -1.797 -0.576 C19 L1K 12 L1K C23 C12 C 0 1 Y N N -23.922 -52.864 0.032 -2.899 0.220 -0.080 C23 L1K 13 L1K C24 C13 C 0 1 Y N N -26.037 -52.439 -1.326 -5.382 0.154 0.046 C24 L1K 14 L1K C27 C14 C 0 1 Y N N -27.555 -51.033 -3.242 -7.817 1.407 0.452 C27 L1K 15 L1K O4 O1 O 0 1 N N N -18.884 -49.928 -3.180 4.737 -1.819 1.247 O4 L1K 16 L1K N6 N2 N 0 1 Y N N -19.136 -51.012 -0.053 3.199 -0.186 -0.500 N6 L1K 17 L1K C9 C15 C 0 1 Y N N -15.450 -50.391 0.739 6.157 2.085 -0.166 C9 L1K 18 L1K C10 C16 C 0 1 Y N N -15.365 -51.327 1.761 5.432 3.234 0.113 C10 L1K 19 L1K C14 C17 C 0 1 Y N N -19.738 -51.981 0.728 1.962 0.362 -0.318 C14 L1K 20 L1K N15 N3 N 0 1 N N N -21.076 -52.367 0.602 0.767 -0.331 -0.400 N15 L1K 21 L1K O17 O2 O 0 1 N N N -21.181 -53.935 2.207 -0.403 1.502 0.050 O17 L1K 22 L1K C20 C18 C 0 1 Y N N -25.133 -55.012 1.190 -2.911 -2.455 -0.649 C20 L1K 23 L1K N21 N4 N 0 1 Y N N -25.782 -54.287 0.292 -4.044 -1.813 -0.453 N21 L1K 24 L1K C22 C19 C 0 1 Y N N -25.243 -53.218 -0.305 -4.077 -0.517 -0.172 C22 L1K 25 L1K C25 C20 C 0 1 Y N N -25.438 -51.495 -2.197 -6.567 -0.574 -0.044 C25 L1K 26 L1K C26 C21 C 0 1 Y N N -26.193 -50.803 -3.132 -7.778 0.056 0.159 C26 L1K 27 L1K C28 C22 C 0 1 Y N N -28.163 -51.959 -2.409 -6.644 2.134 0.548 C28 L1K 28 L1K C29 C23 C 0 1 Y N N -27.423 -52.658 -1.469 -5.427 1.514 0.346 C29 L1K 29 L1K H1 H1 H 0 1 N N N -19.114 -47.625 -0.727 1.546 -2.716 0.728 H1 L1K 30 L1K H2 H2 H 0 1 N N N -17.667 -48.571 -1.214 2.487 -2.853 2.232 H2 L1K 31 L1K H3 H3 H 0 1 N N N -18.416 -47.416 -2.369 2.150 -1.250 1.537 H3 L1K 32 L1K H4 H4 H 0 1 N N N -21.342 -48.092 -1.822 3.144 -4.261 -0.413 H4 L1K 33 L1K H5 H5 H 0 1 N N N -20.571 -47.901 -3.433 4.886 -3.896 -0.417 H5 L1K 34 L1K H6 H6 H 0 1 N N N -21.477 -49.402 -3.043 4.085 -4.399 1.091 H6 L1K 35 L1K H7 H7 H 0 1 N N N -20.782 -49.857 -0.510 4.412 -1.645 -1.393 H7 L1K 36 L1K H8 H8 H 0 1 N N N -20.376 -51.145 -1.694 2.670 -2.010 -1.389 H8 L1K 37 L1K H9 H9 H 0 1 N N N -16.687 -49.454 -0.722 6.080 -0.005 -0.601 H9 L1K 38 L1K H10 H10 H 0 1 N N N -16.415 -52.793 2.902 3.498 4.093 0.391 H10 L1K 39 L1K H11 H11 H 0 1 N N N -23.307 -55.333 2.266 -0.775 -2.334 -0.739 H11 L1K 40 L1K H12 H12 H 0 1 N N N -23.461 -52.019 -0.458 -2.928 1.275 0.149 H12 L1K 41 L1K H13 H13 H 0 1 N N N -28.140 -50.494 -3.973 -8.767 1.896 0.610 H13 L1K 42 L1K H14 H14 H 0 1 N N N -18.081 -50.333 -2.873 5.589 -1.838 0.790 H14 L1K 43 L1K H15 H15 H 0 1 N N N -14.578 -49.814 0.467 7.235 2.128 -0.211 H15 L1K 44 L1K H16 H16 H 0 1 N N N -14.432 -51.476 2.283 5.950 4.166 0.283 H16 L1K 45 L1K H17 H17 H 0 1 N N N -21.599 -51.911 -0.118 0.769 -1.280 -0.600 H17 L1K 46 L1K H18 H18 H 0 1 N N N -25.628 -55.856 1.648 -2.931 -3.512 -0.871 H18 L1K 47 L1K H19 H19 H 0 1 N N N -24.376 -51.311 -2.131 -6.537 -1.629 -0.273 H19 L1K 48 L1K H20 H20 H 0 1 N N N -25.717 -50.081 -3.778 -8.696 -0.508 0.090 H20 L1K 49 L1K H21 H21 H 0 1 N N N -29.225 -52.138 -2.494 -6.680 3.189 0.776 H21 L1K 50 L1K H22 H22 H 0 1 N N N -27.915 -53.382 -0.836 -4.512 2.082 0.422 H22 L1K 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 L1K C27 C26 DOUB Y N 1 L1K C27 C28 SING Y N 2 L1K O4 C2 SING N N 3 L1K C26 C25 SING Y N 4 L1K C3 C2 SING N N 5 L1K C28 C29 DOUB Y N 6 L1K C25 C24 DOUB Y N 7 L1K C2 C1 SING N N 8 L1K C2 C5 SING N N 9 L1K C29 C24 SING Y N 10 L1K C24 C22 SING N N 11 L1K C5 N6 SING N N 12 L1K C22 C23 DOUB Y N 13 L1K C22 N21 SING Y N 14 L1K N6 C7 SING Y N 15 L1K N6 C14 SING Y N 16 L1K C23 C18 SING Y N 17 L1K C8 C7 DOUB Y N 18 L1K C8 C9 SING Y N 19 L1K N21 C20 DOUB Y N 20 L1K C7 C12 SING Y N 21 L1K N15 C14 SING N N 22 L1K N15 C16 SING N N 23 L1K C14 N13 DOUB Y N 24 L1K C9 C10 DOUB Y N 25 L1K C18 C16 SING N N 26 L1K C18 C19 DOUB Y N 27 L1K C20 C19 SING Y N 28 L1K C16 O17 DOUB N N 29 L1K C12 N13 SING Y N 30 L1K C12 C11 DOUB Y N 31 L1K C10 C11 SING Y N 32 L1K C1 H1 SING N N 33 L1K C1 H2 SING N N 34 L1K C1 H3 SING N N 35 L1K C3 H4 SING N N 36 L1K C3 H5 SING N N 37 L1K C3 H6 SING N N 38 L1K C5 H7 SING N N 39 L1K C5 H8 SING N N 40 L1K C8 H9 SING N N 41 L1K C11 H10 SING N N 42 L1K C19 H11 SING N N 43 L1K C23 H12 SING N N 44 L1K C27 H13 SING N N 45 L1K O4 H14 SING N N 46 L1K C9 H15 SING N N 47 L1K C10 H16 SING N N 48 L1K N15 H17 SING N N 49 L1K C20 H18 SING N N 50 L1K C25 H19 SING N N 51 L1K C26 H20 SING N N 52 L1K C28 H21 SING N N 53 L1K C29 H22 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 L1K InChI InChI 1.03 "InChI=1S/C23H22N4O2/c1-23(2,29)15-27-20-11-7-6-10-18(20)25-22(27)26-21(28)17-12-13-24-19(14-17)16-8-4-3-5-9-16/h3-14,29H,15H2,1-2H3,(H,25,26,28)" L1K InChIKey InChI 1.03 UDMIRQWCOXFLHS-UHFFFAOYSA-N L1K SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14" L1K SMILES CACTVS 3.385 "CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14" L1K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(Cn1c2ccccc2nc1NC(=O)c3ccnc(c3)c4ccccc4)O" L1K SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(Cn1c2ccccc2nc1NC(=O)c3ccnc(c3)c4ccccc4)O" # _pdbx_chem_comp_identifier.comp_id L1K _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 "~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L1K "Create component" 2019-07-12 PDBE L1K "Initial release" 2019-11-20 RCSB ##