data_C2V # _chem_comp.id C2V _chem_comp.name "N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-11 _chem_comp.pdbx_modified_date 2017-11-10 _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 391.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C2V _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 6AYW _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 C2V C10 C1 C 0 1 Y N N 9.110 51.788 29.359 -5.111 1.451 -0.016 C10 C2V 1 C2V C15 C2 C 0 1 Y N N 8.490 57.479 33.068 2.420 0.101 0.073 C15 C2V 2 C2V C17 C3 C 0 1 Y N N 9.937 55.926 26.677 -6.841 -2.931 -0.059 C17 C2V 3 C2V C22 C4 C 0 1 N N N 8.611 59.464 29.821 6.220 0.044 0.134 C22 C2V 4 C2V C24 C5 C 0 1 Y N N 8.366 57.680 34.444 2.105 -1.260 0.050 C24 C2V 5 C2V C26 C6 C 0 1 N N N 9.828 59.211 28.920 7.130 -1.186 0.133 C26 C2V 6 C2V C28 C7 C 0 1 N N N 11.586 58.072 30.220 9.430 -1.896 0.399 C28 C2V 7 C2V C03 C8 C 0 1 Y N N 8.331 53.677 32.901 -1.020 1.631 0.025 C03 C2V 8 C2V C04 C9 C 0 1 Y N N 8.526 51.827 31.662 -3.008 2.585 0.012 C04 C2V 9 C2V C05 C10 C 0 1 Y N N 9.197 53.280 29.447 -4.422 0.218 -0.017 C05 C2V 10 C2V C07 C11 C 0 1 Y N N 8.080 52.521 33.619 -0.879 3.002 0.036 C07 C2V 11 C2V C08 C12 C 0 1 Y N N 8.331 55.063 33.388 0.070 0.632 0.030 C08 C2V 12 C2V C09 C13 C 0 1 Y N N 9.535 54.082 28.276 -5.184 -1.047 -0.032 C09 C2V 13 C2V C11 C14 C 0 1 Y N N 8.780 51.121 30.468 -4.417 2.619 -0.002 C11 C2V 14 C2V C12 C15 C 0 1 N N N 8.649 58.636 32.152 3.833 0.534 0.102 C12 C2V 15 C2V C14 C16 C 0 1 Y N N 8.484 56.175 32.539 1.399 1.049 0.063 C14 C2V 16 C2V C16 C17 C 0 1 Y N N 9.926 53.632 27.024 -4.643 -2.282 -0.043 C16 C2V 17 C2V C19 C18 C 0 1 Y N N 10.162 54.696 26.106 -5.560 -3.312 -0.054 C19 C2V 18 C2V C23 C19 C 0 1 Y N N 8.214 55.295 34.766 -0.231 -0.732 0.018 C23 C2V 19 C2V C25 C20 C 0 1 Y N N 8.227 56.586 35.292 0.786 -1.666 0.022 C25 C2V 20 C2V C27 C21 C 0 1 N N N 11.193 60.428 30.533 8.895 -0.052 -1.077 C27 C2V 21 C2V N01 N1 N 0 1 Y N N 8.627 53.206 31.627 -2.366 1.373 0.010 N01 C2V 22 C2V N02 N2 N 0 1 Y N N 8.959 53.950 30.538 -3.105 0.186 -0.004 N02 C2V 23 C2V N06 N3 N 0 1 Y N N 8.189 51.395 32.854 -2.092 3.546 0.028 N06 C2V 24 C2V N20 N4 N 0 1 N N N 8.460 58.400 30.802 4.820 -0.385 0.106 N20 C2V 25 C2V N21 N5 N 0 1 N N N 11.146 59.315 29.580 8.535 -0.755 0.162 N21 C2V 26 C2V O18 O1 O 0 1 N N N 8.941 59.729 32.629 4.106 1.718 0.122 O18 C2V 27 C2V S13 S1 S 0 1 Y N N 9.447 55.792 28.307 -6.938 -1.175 -0.049 S13 C2V 28 C2V H1 H1 H 0 1 N N N 9.307 51.270 28.432 -6.190 1.465 -0.031 H1 C2V 29 C2V H2 H2 H 0 1 N N N 10.056 56.865 26.157 -7.689 -3.600 -0.071 H2 C2V 30 C2V H3 H3 H 0 1 N N N 8.745 60.421 30.346 6.402 0.630 1.035 H3 C2V 31 C2V H4 H4 H 0 1 N N N 7.705 59.511 29.198 6.431 0.654 -0.744 H4 C2V 32 C2V H5 H5 H 0 1 N N N 8.378 58.681 34.849 2.895 -1.996 0.053 H5 C2V 33 C2V H6 H6 H 0 1 N N N 9.801 59.945 28.101 6.919 -1.795 1.011 H6 C2V 34 C2V H7 H7 H 0 1 N N N 9.737 58.196 28.506 6.948 -1.771 -0.768 H7 C2V 35 C2V H8 H8 H 0 1 N N N 12.570 58.228 30.687 9.305 -2.628 -0.398 H8 C2V 36 C2V H9 H9 H 0 1 N N N 10.857 57.778 30.990 10.463 -1.549 0.416 H9 C2V 37 C2V H10 H10 H 0 1 N N N 11.661 57.277 29.464 9.186 -2.356 1.357 H10 C2V 38 C2V H11 H11 H 0 1 N N N 7.826 52.510 34.669 0.056 3.542 0.050 H11 C2V 39 C2V H12 H12 H 0 1 N N N 8.708 50.044 30.450 -4.939 3.564 -0.001 H12 C2V 40 C2V H13 H13 H 0 1 N N N 8.597 56.027 31.475 1.637 2.102 0.082 H13 C2V 41 C2V H14 H14 H 0 1 N N N 10.039 52.588 26.772 -3.577 -2.451 -0.036 H14 C2V 42 C2V H15 H15 H 0 1 N N N 10.480 54.553 25.084 -5.264 -4.351 -0.058 H15 C2V 43 C2V H16 H16 H 0 1 N N N 8.111 54.454 35.436 -1.261 -1.056 0.005 H16 C2V 44 C2V H17 H17 H 0 1 N N N 8.129 56.737 36.357 0.548 -2.719 0.004 H17 C2V 45 C2V H18 H18 H 0 1 N N N 12.188 60.470 31.000 8.262 0.828 -1.192 H18 C2V 46 C2V H19 H19 H 0 1 N N N 10.997 61.372 30.004 9.940 0.255 -1.029 H19 C2V 47 C2V H20 H20 H 0 1 N N N 10.429 60.278 31.310 8.751 -0.718 -1.928 H20 C2V 48 C2V H21 H21 H 0 1 N N N 8.215 57.481 30.494 4.602 -1.330 0.090 H21 C2V 49 # 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 C2V C19 C17 DOUB Y N 1 C2V C19 C16 SING Y N 2 C2V C17 S13 SING Y N 3 C2V C16 C09 DOUB Y N 4 C2V C09 S13 SING Y N 5 C2V C09 C05 SING N N 6 C2V C26 N21 SING N N 7 C2V C26 C22 SING N N 8 C2V C10 C05 SING Y N 9 C2V C10 C11 DOUB Y N 10 C2V C05 N02 DOUB Y N 11 C2V N21 C28 SING N N 12 C2V N21 C27 SING N N 13 C2V C22 N20 SING N N 14 C2V C11 C04 SING Y N 15 C2V N02 N01 SING Y N 16 C2V N20 C12 SING N N 17 C2V N01 C04 SING Y N 18 C2V N01 C03 SING Y N 19 C2V C04 N06 DOUB Y N 20 C2V C12 O18 DOUB N N 21 C2V C12 C15 SING N N 22 C2V C14 C15 DOUB Y N 23 C2V C14 C08 SING Y N 24 C2V N06 C07 SING Y N 25 C2V C03 C08 SING N N 26 C2V C03 C07 DOUB Y N 27 C2V C15 C24 SING Y N 28 C2V C08 C23 DOUB Y N 29 C2V C24 C25 DOUB Y N 30 C2V C23 C25 SING Y N 31 C2V C10 H1 SING N N 32 C2V C17 H2 SING N N 33 C2V C22 H3 SING N N 34 C2V C22 H4 SING N N 35 C2V C24 H5 SING N N 36 C2V C26 H6 SING N N 37 C2V C26 H7 SING N N 38 C2V C28 H8 SING N N 39 C2V C28 H9 SING N N 40 C2V C28 H10 SING N N 41 C2V C07 H11 SING N N 42 C2V C11 H12 SING N N 43 C2V C14 H13 SING N N 44 C2V C16 H14 SING N N 45 C2V C19 H15 SING N N 46 C2V C23 H16 SING N N 47 C2V C25 H17 SING N N 48 C2V C27 H18 SING N N 49 C2V C27 H19 SING N N 50 C2V C27 H20 SING N N 51 C2V N20 H21 SING N N 52 # 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 C2V SMILES ACDLabs 12.01 "c2c(nn3c(c1cccc(C(=O)NCCN(C)C)c1)cnc3c2)c4sccc4" C2V InChI InChI 1.03 "InChI=1S/C21H21N5OS/c1-25(2)11-10-22-21(27)16-6-3-5-15(13-16)18-14-23-20-9-8-17(24-26(18)20)19-7-4-12-28-19/h3-9,12-14H,10-11H2,1-2H3,(H,22,27)" C2V InChIKey InChI 1.03 WWJQERVKTFKCOB-UHFFFAOYSA-N C2V SMILES_CANONICAL CACTVS 3.385 "CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4" C2V SMILES CACTVS 3.385 "CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4" C2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4" C2V SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4" # 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 C2V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide" C2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-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 C2V "Create component" 2017-09-11 RCSB C2V "Initial release" 2017-11-15 RCSB #