data_6DW # _chem_comp.id 6DW _chem_comp.name "1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-11 _chem_comp.pdbx_modified_date 2016-06-24 _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 493.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DW _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 5B4L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6DW C12 C1 C 0 1 Y N N 9.838 1.710 -20.231 6.523 -0.021 1.554 C12 6DW 1 6DW C34 C2 C 0 1 Y N N -2.485 -4.780 -24.460 -4.578 3.563 -0.626 C34 6DW 2 6DW C35 C3 C 0 1 Y N N -2.089 -5.251 -25.691 -5.854 3.288 -0.157 C35 6DW 3 6DW C11 C4 C 0 1 Y N N 8.590 1.645 -19.652 6.789 0.804 0.476 C11 6DW 4 6DW C13 C5 C 0 1 Y N N 10.807 0.782 -19.909 5.250 -0.073 2.090 C13 6DW 5 6DW C33 C6 C 0 1 Y N N -1.611 -4.648 -23.406 -3.665 2.547 -0.805 C33 6DW 6 6DW C36 C7 C 0 1 Y N N -0.790 -5.623 -25.966 -6.227 1.992 0.135 C36 6DW 7 6DW C10 C8 C 0 1 Y N N 8.309 0.644 -18.746 5.783 1.579 -0.068 C10 6DW 8 6DW C14 C9 C 0 1 Y N N 10.535 -0.221 -19.001 4.240 0.699 1.551 C14 6DW 9 6DW C5 C10 C 0 1 Y N N 8.171 -3.089 -16.589 1.534 2.983 -0.873 C5 6DW 10 6DW C6 C11 C 0 1 Y N N 8.863 -2.287 -15.655 2.428 4.052 -0.928 C6 6DW 11 6DW C32 C12 C 0 1 Y N N -0.298 -5.015 -23.648 -4.025 1.230 -0.508 C32 6DW 12 6DW C37 C13 C 0 1 Y N N 0.069 -5.483 -24.900 -5.321 0.957 -0.041 C37 6DW 13 6DW C9 C14 C 0 1 Y N N 9.284 -0.276 -18.430 4.503 1.528 0.469 C9 6DW 14 6DW C4 C15 C 0 1 Y N N 8.272 -2.423 -17.787 2.204 1.904 -0.341 C4 6DW 15 6DW C30 C16 C 0 1 Y N N 1.772 -5.439 -23.491 -4.157 -0.930 -0.170 C30 6DW 16 6DW C21 C17 C 0 1 N N N 6.627 -3.438 -21.419 0.674 -1.948 0.346 C21 6DW 17 6DW C3 C18 C 0 1 N N N 7.756 -2.767 -19.071 1.645 0.558 -0.095 C3 6DW 18 6DW C22 C19 C 0 1 N N N 5.772 -3.601 -20.409 -0.231 -0.938 0.465 C22 6DW 19 6DW C2 C20 C 0 1 N N N 6.330 -3.253 -19.100 0.226 0.387 0.245 C2 6DW 20 6DW C19 C21 C 0 1 N N N 8.628 -1.537 -24.709 3.703 -4.591 -1.827 C19 6DW 21 6DW C20 C22 C 0 1 N N N 9.393 -0.671 -23.750 4.190 -3.226 -2.314 C20 6DW 22 6DW C28 C23 C 0 1 N N N 2.454 -6.232 -25.598 -6.268 -1.507 0.574 C28 6DW 23 6DW C27 C24 C 0 1 N N N 3.621 -6.265 -24.613 -5.536 -2.768 0.060 C27 6DW 24 6DW C18 C25 C 0 1 N N N 8.347 -1.618 -23.238 2.884 -3.335 -1.526 C18 6DW 25 6DW C17 C26 C 0 1 N N N 8.756 -2.840 -22.492 2.882 -2.820 -0.085 C17 6DW 26 6DW C25 C27 C 0 1 N N N 3.830 -5.606 -22.142 -3.398 -2.653 1.243 C25 6DW 27 6DW C24 C28 C 0 1 N N N 4.155 -4.164 -21.854 -1.892 -2.558 0.987 C24 6DW 28 6DW N7 N1 N 0 1 Y N N 9.365 -1.188 -16.228 3.586 3.656 -0.463 N7 6DW 29 6DW N31 N2 N 0 1 Y N N 0.771 -4.982 -22.780 -3.367 0.045 -0.576 N31 6DW 30 6DW N15 N3 N 0 1 N N N 8.490 -2.645 -20.135 2.409 -0.510 -0.178 N15 6DW 31 6DW N29 N4 N 0 1 Y N N 1.400 -5.724 -24.752 -5.378 -0.413 0.150 N29 6DW 32 6DW N8 N5 N 0 1 Y N N 8.995 -1.292 -17.518 3.481 2.313 -0.079 N8 6DW 33 6DW N26 N6 N 0 1 N N N 3.089 -5.680 -23.383 -4.126 -2.304 0.015 N26 6DW 34 6DW N16 N7 N 0 1 N N N 7.918 -2.987 -21.317 1.956 -1.691 0.029 N16 6DW 35 6DW O1 O1 O 0 1 N N N 5.676 -3.349 -18.068 -0.529 1.345 0.335 O1 6DW 36 6DW O23 O2 O 0 1 N N N 4.470 -4.050 -20.476 -1.528 -1.191 0.785 O23 6DW 37 6DW H1 H1 H 0 1 N N N 10.060 2.492 -20.942 7.311 -0.628 1.974 H1 6DW 38 6DW H2 H2 H 0 1 N N N -3.519 -4.504 -24.316 -4.299 4.581 -0.856 H2 6DW 39 6DW H3 H3 H 0 1 N N N -2.827 -5.333 -26.475 -6.560 4.093 -0.019 H3 6DW 40 6DW H4 H4 H 0 1 N N N 7.835 2.374 -19.906 7.785 0.843 0.059 H4 6DW 41 6DW H5 H5 H 0 1 N N N 11.782 0.841 -20.369 5.045 -0.718 2.932 H5 6DW 42 6DW H6 H6 H 0 1 N N N -1.931 -4.279 -22.443 -2.675 2.768 -1.175 H6 6DW 43 6DW H7 H7 H 0 1 N N N -0.475 -5.991 -26.931 -7.222 1.784 0.500 H7 6DW 44 6DW H8 H8 H 0 1 N N N 7.333 0.582 -18.288 5.991 2.223 -0.909 H8 6DW 45 6DW H9 H9 H 0 1 N N N 11.290 -0.949 -18.743 3.245 0.658 1.971 H9 6DW 46 6DW H10 H10 H 0 1 N N N 7.669 -4.027 -16.402 0.500 3.000 -1.187 H10 6DW 47 6DW H11 H11 H 0 1 N N N 8.973 -2.531 -14.609 2.203 5.043 -1.295 H11 6DW 48 6DW H12 H12 H 0 1 N N N 6.270 -3.684 -22.408 0.360 -2.968 0.511 H12 6DW 49 6DW H13 H13 H 0 1 N N N 7.888 -1.086 -25.386 3.310 -5.282 -2.574 H13 6DW 50 6DW H14 H14 H 0 1 N N N 9.132 -2.371 -25.219 4.241 -5.052 -0.998 H14 6DW 51 6DW H15 H15 H 0 1 N N N 10.457 -0.871 -23.557 5.049 -2.787 -1.806 H15 6DW 52 6DW H16 H16 H 0 1 N N N 9.213 0.414 -23.724 4.118 -3.017 -3.382 H16 6DW 53 6DW H17 H17 H 0 1 N N N 2.218 -7.236 -25.980 -7.247 -1.412 0.105 H17 6DW 54 6DW H18 H18 H 0 1 N N N 3.952 -7.300 -24.439 -5.644 -3.594 0.763 H18 6DW 55 6DW H19 H19 H 0 1 N N N 7.407 -1.151 -22.909 1.952 -3.198 -2.075 H19 6DW 56 6DW H20 H20 H 0 1 N N N 8.640 -3.722 -23.139 2.566 -3.619 0.586 H20 6DW 57 6DW H21 H21 H 0 1 N N N 9.808 -2.748 -22.184 3.887 -2.495 0.185 H21 6DW 58 6DW H22 H22 H 0 1 N N N 3.222 -6.018 -21.323 -3.653 -3.670 1.539 H22 6DW 59 6DW H23 H23 H 0 1 N N N 4.762 -6.184 -22.233 -3.675 -1.962 2.039 H23 6DW 60 6DW H24 H24 H 0 1 N N N 5.016 -3.848 -22.461 -1.352 -2.955 1.847 H24 6DW 61 6DW H25 H25 H 0 1 N N N 3.287 -3.532 -22.092 -1.638 -3.137 0.099 H25 6DW 62 6DW H26 H26 H 0 1 N N N 2.656 -5.557 -26.443 -6.360 -1.531 1.660 H26 6DW 63 6DW H27 H27 H 0 1 N N N 4.465 -5.669 -24.992 -5.896 -3.051 -0.929 H27 6DW 64 # 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 6DW C36 C35 DOUB Y N 1 6DW C36 C37 SING Y N 2 6DW C35 C34 SING Y N 3 6DW C28 N29 SING N N 4 6DW C28 C27 SING N N 5 6DW C37 N29 SING Y N 6 6DW C37 C32 DOUB Y N 7 6DW N29 C30 SING Y N 8 6DW C19 C20 SING N N 9 6DW C19 C18 SING N N 10 6DW C27 N26 SING N N 11 6DW C34 C33 DOUB Y N 12 6DW C20 C18 SING N N 13 6DW C32 C33 SING Y N 14 6DW C32 N31 SING Y N 15 6DW C30 N26 SING N N 16 6DW C30 N31 DOUB Y N 17 6DW N26 C25 SING N N 18 6DW C18 C17 SING N N 19 6DW C17 N16 SING N N 20 6DW C25 C24 SING N N 21 6DW C24 O23 SING N N 22 6DW C21 N16 SING N N 23 6DW C21 C22 DOUB N N 24 6DW N16 N15 SING N N 25 6DW O23 C22 SING N N 26 6DW C22 C2 SING N N 27 6DW C12 C13 DOUB Y N 28 6DW C12 C11 SING Y N 29 6DW N15 C3 DOUB N N 30 6DW C13 C14 SING Y N 31 6DW C11 C10 DOUB Y N 32 6DW C2 C3 SING N N 33 6DW C2 O1 DOUB N N 34 6DW C3 C4 SING N N 35 6DW C14 C9 DOUB Y N 36 6DW C10 C9 SING Y N 37 6DW C9 N8 SING N N 38 6DW C4 N8 SING Y N 39 6DW C4 C5 DOUB Y N 40 6DW N8 N7 SING Y N 41 6DW C5 C6 SING Y N 42 6DW N7 C6 DOUB Y N 43 6DW C12 H1 SING N N 44 6DW C34 H2 SING N N 45 6DW C35 H3 SING N N 46 6DW C11 H4 SING N N 47 6DW C13 H5 SING N N 48 6DW C33 H6 SING N N 49 6DW C36 H7 SING N N 50 6DW C10 H8 SING N N 51 6DW C14 H9 SING N N 52 6DW C5 H10 SING N N 53 6DW C6 H11 SING N N 54 6DW C21 H12 SING N N 55 6DW C19 H13 SING N N 56 6DW C19 H14 SING N N 57 6DW C20 H15 SING N N 58 6DW C20 H16 SING N N 59 6DW C28 H17 SING N N 60 6DW C27 H18 SING N N 61 6DW C18 H19 SING N N 62 6DW C17 H20 SING N N 63 6DW C17 H21 SING N N 64 6DW C25 H22 SING N N 65 6DW C25 H23 SING N N 66 6DW C24 H24 SING N N 67 6DW C24 H25 SING N N 68 6DW C28 H26 SING N N 69 6DW C27 H27 SING N N 70 # 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 6DW InChI InChI 1.03 "InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2" 6DW InChIKey InChI 1.03 PMQGNBOUOYQTPQ-UHFFFAOYSA-N 6DW SMILES_CANONICAL CACTVS 3.385 "O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56" 6DW SMILES CACTVS 3.385 "O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56" 6DW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)n2c(ccn2)C3=NN(C=C(C3=O)OCCN4CCn5c4nc6c5cccc6)CC7CC7" 6DW SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)n2c(ccn2)C3=NN(C=C(C3=O)OCCN4CCn5c4nc6c5cccc6)CC7CC7" # 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 6DW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(cyclopropylmethyl)-5-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethoxy]-3-(2-phenylpyrazol-3-yl)pyridazin-4-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 6DW "Create component" 2016-04-11 PDBJ 6DW "Initial release" 2016-06-29 RCSB #