data_5NO # _chem_comp.id 5NO _chem_comp.name "1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BMS-433771 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-27 _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 377.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NO _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 5EA7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 5NO C10 C1 C 0 1 Y N N 16.606 21.764 21.801 3.325 -2.181 1.582 C10 5NO 1 5NO C15 C2 C 0 1 Y N N 21.477 20.618 19.633 -0.682 0.944 -0.789 C15 5NO 2 5NO C17 C3 C 0 1 Y N N 22.806 22.418 19.584 -1.392 2.891 -0.133 C17 5NO 3 5NO C20 C4 C 0 1 Y N N 23.707 24.068 17.494 -3.420 3.653 1.593 C20 5NO 4 5NO C21 C5 C 0 1 Y N N 22.861 22.980 17.223 -3.200 2.312 1.363 C21 5NO 5 5NO C22 C6 C 0 1 Y N N 22.405 22.144 18.289 -2.186 1.919 0.500 C22 5NO 6 5NO C24 C7 C 0 1 N N N 20.951 20.405 17.178 -2.227 -0.619 0.448 C24 5NO 7 5NO C26 C8 C 0 1 N N N 18.829 20.215 15.757 -3.777 -2.472 -0.193 C26 5NO 8 5NO C01 C9 C 0 1 N N N 15.165 17.588 20.527 5.144 1.655 -0.488 C01 5NO 9 5NO C02 C10 C 0 1 N N N 15.034 18.162 19.131 5.700 0.348 -1.057 C02 5NO 10 5NO C03 C11 C 0 1 N N N 15.671 18.992 20.234 4.787 0.321 0.171 C03 5NO 11 5NO N04 N1 N 0 1 N N N 17.004 19.497 20.449 3.422 -0.180 -0.011 N04 5NO 12 5NO C05 C12 C 0 1 Y N N 17.349 20.716 21.142 2.866 -1.270 0.638 C05 5NO 13 5NO C06 C13 C 0 1 Y N N 18.752 20.845 21.132 1.552 -1.396 0.171 C06 5NO 14 5NO C07 C14 C 0 1 Y N N 19.355 21.971 21.755 0.759 -2.418 0.662 C07 5NO 15 5NO N08 N2 N 0 1 Y N N 18.615 22.908 22.348 1.236 -3.261 1.559 N08 5NO 16 5NO C09 C15 C 0 1 Y N N 17.279 22.840 22.389 2.470 -3.172 2.020 C09 5NO 17 5NO N11 N3 N 0 1 N N N 19.295 19.706 20.428 1.356 -0.373 -0.751 N11 5NO 18 5NO C12 C16 C 0 1 N N N 18.211 18.883 20.018 2.496 0.341 -0.839 C12 5NO 19 5NO O13 O1 O 0 1 N N N 18.304 17.836 19.402 2.663 1.309 -1.557 O13 5NO 20 5NO C14 C17 C 0 1 N N N 20.686 19.411 20.177 0.123 -0.115 -1.498 C14 5NO 21 5NO N16 N4 N 0 1 Y N N 22.217 21.452 20.398 -0.495 2.226 -0.906 N16 5NO 22 5NO C18 C18 C 0 1 Y N N 23.669 23.527 19.856 -1.635 4.245 0.113 C18 5NO 23 5NO C19 C19 C 0 1 Y N N 24.113 24.347 18.810 -2.637 4.612 0.966 C19 5NO 24 5NO N23 N5 N 0 1 Y N N 21.576 21.026 18.334 -1.714 0.698 0.063 N23 5NO 25 5NO C25 C20 C 0 1 N N N 19.418 20.552 17.141 -3.241 -1.096 -0.595 C25 5NO 26 5NO C27 C21 C 0 1 N N N 17.297 20.120 15.770 -4.790 -2.949 -1.235 C27 5NO 27 5NO O28 O2 O 0 1 N N N 16.834 20.082 14.431 -5.291 -4.234 -0.859 O28 5NO 28 5NO H1 H1 H 0 1 N N N 15.528 21.717 21.840 4.334 -2.117 1.962 H1 5NO 29 5NO H2 H2 H 0 1 N N N 24.048 24.695 16.684 -4.208 3.960 2.265 H2 5NO 30 5NO H3 H3 H 0 1 N N N 22.555 22.775 16.208 -3.812 1.569 1.853 H3 5NO 31 5NO H4 H4 H 0 1 N N N 21.196 19.333 17.187 -1.402 -1.329 0.503 H4 5NO 32 5NO H5 H5 H 0 1 N N N 21.365 20.868 16.270 -2.713 -0.550 1.421 H5 5NO 33 5NO H6 H6 H 0 1 N N N 19.238 19.249 15.427 -2.951 -3.181 -0.137 H6 5NO 34 5NO H7 H7 H 0 1 N N N 19.126 21.001 15.047 -4.262 -2.402 0.781 H7 5NO 35 5NO H8 H8 H 0 1 N N N 14.269 17.445 21.149 5.837 2.308 0.042 H8 5NO 36 5NO H9 H9 H 0 1 N N N 15.880 16.775 20.722 4.363 2.160 -1.056 H9 5NO 37 5NO H10 H10 H 0 1 N N N 14.043 18.436 18.740 5.285 -0.006 -2.001 H10 5NO 38 5NO H11 H11 H 0 1 N N N 15.654 17.766 18.313 6.759 0.142 -0.902 H11 5NO 39 5NO H12 H12 H 0 1 N N N 14.932 19.719 20.602 5.246 0.096 1.134 H12 5NO 40 5NO H13 H13 H 0 1 N N N 20.430 22.069 21.748 -0.256 -2.527 0.310 H13 5NO 41 5NO H14 H14 H 0 1 N N N 16.717 23.621 22.879 2.818 -3.889 2.750 H14 5NO 42 5NO H15 H15 H 0 1 N N N 20.743 18.596 19.441 -0.461 -1.033 -1.563 H15 5NO 43 5NO H16 H16 H 0 1 N N N 21.150 19.086 21.120 0.371 0.229 -2.502 H16 5NO 44 5NO H17 H17 H 0 1 N N N 23.979 23.732 20.870 -1.031 4.999 -0.369 H17 5NO 45 5NO H18 H18 H 0 1 N N N 24.762 25.186 19.014 -2.820 5.659 1.156 H18 5NO 46 5NO H19 H19 H 0 1 N N N 19.156 21.590 17.393 -4.066 -0.387 -0.650 H19 5NO 47 5NO H20 H20 H 0 1 N N N 18.980 19.872 17.887 -2.755 -1.166 -1.568 H20 5NO 48 5NO H21 H21 H 0 1 N N N 16.876 20.997 16.283 -5.616 -2.239 -1.290 H21 5NO 49 5NO H22 H22 H 0 1 N N N 16.987 19.205 16.295 -4.305 -3.018 -2.208 H22 5NO 50 5NO H23 H23 H 0 1 N N N 15.886 20.023 14.425 -5.940 -4.598 -1.477 H23 5NO 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 5NO O28 C27 SING N N 1 5NO C26 C27 SING N N 2 5NO C26 C25 SING N N 3 5NO C25 C24 SING N N 4 5NO C24 N23 SING N N 5 5NO C21 C20 DOUB Y N 6 5NO C21 C22 SING Y N 7 5NO C20 C19 SING Y N 8 5NO C22 N23 SING Y N 9 5NO C22 C17 DOUB Y N 10 5NO N23 C15 SING Y N 11 5NO C19 C18 DOUB Y N 12 5NO C02 C03 SING N N 13 5NO C02 C01 SING N N 14 5NO O13 C12 DOUB N N 15 5NO C17 C18 SING Y N 16 5NO C17 N16 SING Y N 17 5NO C15 C14 SING N N 18 5NO C15 N16 DOUB Y N 19 5NO C12 N11 SING N N 20 5NO C12 N04 SING N N 21 5NO C14 N11 SING N N 22 5NO C03 N04 SING N N 23 5NO C03 C01 SING N N 24 5NO N11 C06 SING N N 25 5NO N04 C05 SING N N 26 5NO C06 C05 DOUB Y N 27 5NO C06 C07 SING Y N 28 5NO C05 C10 SING Y N 29 5NO C07 N08 DOUB Y N 30 5NO C10 C09 DOUB Y N 31 5NO N08 C09 SING Y N 32 5NO C10 H1 SING N N 33 5NO C20 H2 SING N N 34 5NO C21 H3 SING N N 35 5NO C24 H4 SING N N 36 5NO C24 H5 SING N N 37 5NO C26 H6 SING N N 38 5NO C26 H7 SING N N 39 5NO C01 H8 SING N N 40 5NO C01 H9 SING N N 41 5NO C02 H10 SING N N 42 5NO C02 H11 SING N N 43 5NO C03 H12 SING N N 44 5NO C07 H13 SING N N 45 5NO C09 H14 SING N N 46 5NO C14 H15 SING N N 47 5NO C14 H16 SING N N 48 5NO C18 H17 SING N N 49 5NO C19 H18 SING N N 50 5NO C25 H19 SING N N 51 5NO C25 H20 SING N N 52 5NO C27 H21 SING N N 53 5NO C27 H22 SING N N 54 5NO O28 H23 SING N N 55 # # 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 5NO InChI InChI 1.03 "InChI=1S/C21H23N5O2/c27-12-4-3-11-24-17-6-2-1-5-16(17)23-20(24)14-25-19-13-22-10-9-18(19)26(21(25)28)15-7-8-15/h1-2,5-6,9-10,13,15,27H,3-4,7-8,11-12,14H2" 5NO InChIKey InChI 1.03 KSHJXDWYTZJUEI-UHFFFAOYSA-N 5NO SMILES_CANONICAL CACTVS 3.385 "OCCCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5ccccc15" 5NO SMILES CACTVS 3.385 "OCCCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5ccccc15" 5NO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)nc(n2CCCCO)CN3c4cnccc4N(C3=O)C5CC5" 5NO SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)nc(n2CCCCO)CN3c4cnccc4N(C3=O)C5CC5" # _pdbx_chem_comp_identifier.comp_id 5NO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "1-cyclopropyl-3-[[1-(4-oxidanylbutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NO "Create component" 2015-10-27 RCSB 5NO "Initial release" 2015-12-09 RCSB 5NO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5NO _pdbx_chem_comp_synonyms.name BMS-433771 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##