data_9Z4 # _chem_comp.id 9Z4 _chem_comp.name "4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-12 _chem_comp.pdbx_modified_date 2021-03-13 _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 337.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Z4 _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 5WFJ _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 9Z4 C1 C1 C 0 1 Y N N -0.875 -15.546 -3.524 -3.186 1.147 0.148 C1 9Z4 1 9Z4 N2 N1 N 0 1 Y N N -2.190 -15.238 -3.226 -4.522 1.249 0.476 N2 9Z4 2 9Z4 N3 N2 N 0 1 Y N N -2.729 -13.979 -3.073 -5.286 0.090 0.662 N3 9Z4 3 9Z4 C4 C2 C 0 1 Y N N -1.872 -13.026 -3.250 -4.766 -1.094 0.533 C4 9Z4 4 9Z4 C5 C3 C 0 1 Y N N -0.499 -13.147 -3.583 -3.401 -1.261 0.198 C5 9Z4 5 9Z4 C6 C4 C 0 1 Y N N 0.030 -14.449 -3.720 -2.599 -0.129 0.002 C6 9Z4 6 9Z4 C7 C5 C 0 1 Y N N -0.794 -16.928 -3.593 -2.684 2.432 0.021 C7 9Z4 7 9Z4 C8 C6 C 0 1 Y N N -2.062 -17.440 -3.333 -3.740 3.305 0.278 C8 9Z4 8 9Z4 C9 C7 C 0 1 Y N N -2.919 -16.384 -3.114 -4.841 2.559 0.556 C9 9Z4 9 9Z4 C10 C8 C 0 1 N N N 0.325 -11.931 -3.834 -2.832 -2.606 0.058 C10 9Z4 10 9Z4 N11 N3 N 0 1 N N N -0.192 -10.751 -3.515 -3.576 -3.688 0.361 N11 9Z4 11 9Z4 O12 O1 O 0 1 N N N 1.448 -12.008 -4.353 -1.687 -2.744 -0.333 O12 9Z4 12 9Z4 N13 N4 N 0 1 N N N 1.328 -14.639 -4.010 -1.266 -0.258 -0.325 N13 9Z4 13 9Z4 C14 C9 C 0 1 N N N 2.147 -15.825 -4.219 -0.442 0.936 -0.525 C14 9Z4 14 9Z4 C15 C10 C 0 1 Y N N 2.070 -16.326 -5.637 0.971 0.523 -0.846 C15 9Z4 15 9Z4 C16 C11 C 0 1 Y N N 2.124 -15.445 -6.709 1.351 0.323 -2.160 C16 9Z4 16 9Z4 C17 C12 C 0 1 Y N N 2.011 -15.904 -8.012 2.647 -0.055 -2.459 C17 9Z4 17 9Z4 C18 C13 C 0 1 Y N N 1.843 -17.255 -8.263 3.567 -0.235 -1.444 C18 9Z4 18 9Z4 C19 C14 C 0 1 Y N N 1.802 -18.155 -7.203 3.188 -0.035 -0.123 C19 9Z4 19 9Z4 C20 C15 C 0 1 Y N N 1.916 -17.682 -5.896 1.888 0.350 0.173 C20 9Z4 20 9Z4 N21 N5 N 0 1 N N N 1.672 -19.540 -7.480 4.117 -0.217 0.908 N21 9Z4 21 9Z4 C22 C16 C 0 1 N N N 1.064 -20.490 -6.742 5.420 0.054 0.696 C22 9Z4 22 9Z4 C23 C17 C 0 1 N N N 1.054 -21.830 -7.365 6.437 -0.246 1.768 C23 9Z4 23 9Z4 O24 O2 O 0 1 N N N 0.532 -20.256 -5.649 5.775 0.540 -0.357 O24 9Z4 24 9Z4 C25 C18 C 0 1 N N N 0.185 -21.877 -8.598 7.829 0.154 1.276 C25 9Z4 25 9Z4 H1 H1 H 0 1 N N N -2.246 -12.020 -3.130 -5.386 -1.966 0.683 H1 9Z4 26 9Z4 H2 H2 H 0 1 N N N 0.093 -17.504 -3.810 -1.669 2.705 -0.228 H2 9Z4 27 9Z4 H3 H3 H 0 1 N N N -2.328 -18.486 -3.307 -3.691 4.384 0.264 H3 9Z4 28 9Z4 H4 H4 H 0 1 N N N -3.974 -16.452 -2.894 -5.818 2.951 0.796 H4 9Z4 29 9Z4 H5 H5 H 0 1 N N N 0.325 -9.914 -3.693 -4.488 -3.578 0.672 H5 9Z4 30 9Z4 H6 H6 H 0 1 N N N -1.099 -10.699 -3.097 -3.199 -4.577 0.269 H6 9Z4 31 9Z4 H7 H7 H 0 1 N N N 1.799 -14.165 -3.266 -0.874 -1.140 -0.423 H7 9Z4 32 9Z4 H8 H8 H 0 1 N N N 1.799 -16.620 -3.543 -0.846 1.522 -1.351 H8 9Z4 33 9Z4 H9 H9 H 0 1 N N N 3.194 -15.578 -3.987 -0.448 1.538 0.384 H9 9Z4 34 9Z4 H10 H10 H 0 1 N N N 2.256 -14.389 -6.525 0.634 0.463 -2.955 H10 9Z4 35 9Z4 H11 H11 H 0 1 N N N 2.054 -15.205 -8.834 2.941 -0.211 -3.486 H11 9Z4 36 9Z4 H12 H12 H 0 1 N N N 1.744 -17.609 -9.278 4.578 -0.532 -1.678 H12 9Z4 37 9Z4 H13 H13 H 0 1 N N N 1.884 -18.380 -5.073 1.590 0.507 1.200 H13 9Z4 38 9Z4 H14 H14 H 0 1 N N N 2.086 -19.853 -8.335 3.823 -0.538 1.775 H14 9Z4 39 9Z4 H15 H15 H 0 1 N N N 0.672 -22.558 -6.634 6.193 0.318 2.668 H15 9Z4 40 9Z4 H16 H16 H 0 1 N N N 2.083 -22.098 -7.646 6.423 -1.313 1.992 H16 9Z4 41 9Z4 H17 H17 H 0 1 N N N 0.209 -22.890 -9.026 8.073 -0.411 0.376 H17 9Z4 42 9Z4 H18 H18 H 0 1 N N N -0.849 -21.617 -8.328 7.843 1.220 1.051 H18 9Z4 43 9Z4 H19 H19 H 0 1 N N N 0.562 -21.157 -9.340 8.564 -0.064 2.051 H19 9Z4 44 # # 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 9Z4 C25 C23 SING N N 1 9Z4 C18 C17 DOUB Y N 2 9Z4 C18 C19 SING Y N 3 9Z4 C17 C16 SING Y N 4 9Z4 N21 C19 SING N N 5 9Z4 N21 C22 SING N N 6 9Z4 C23 C22 SING N N 7 9Z4 C19 C20 DOUB Y N 8 9Z4 C22 O24 DOUB N N 9 9Z4 C16 C15 DOUB Y N 10 9Z4 C20 C15 SING Y N 11 9Z4 C15 C14 SING N N 12 9Z4 O12 C10 DOUB N N 13 9Z4 C14 N13 SING N N 14 9Z4 N13 C6 SING N N 15 9Z4 C10 C5 SING N N 16 9Z4 C10 N11 SING N N 17 9Z4 C6 C5 DOUB Y N 18 9Z4 C6 C1 SING Y N 19 9Z4 C7 C1 DOUB Y N 20 9Z4 C7 C8 SING Y N 21 9Z4 C5 C4 SING Y N 22 9Z4 C1 N2 SING Y N 23 9Z4 C8 C9 DOUB Y N 24 9Z4 C4 N3 DOUB Y N 25 9Z4 N2 C9 SING Y N 26 9Z4 N2 N3 SING Y N 27 9Z4 C4 H1 SING N N 28 9Z4 C7 H2 SING N N 29 9Z4 C8 H3 SING N N 30 9Z4 C9 H4 SING N N 31 9Z4 N11 H5 SING N N 32 9Z4 N11 H6 SING N N 33 9Z4 N13 H7 SING N N 34 9Z4 C14 H8 SING N N 35 9Z4 C14 H9 SING N N 36 9Z4 C16 H10 SING N N 37 9Z4 C17 H11 SING N N 38 9Z4 C18 H12 SING N N 39 9Z4 C20 H13 SING N N 40 9Z4 N21 H14 SING N N 41 9Z4 C23 H15 SING N N 42 9Z4 C23 H16 SING N N 43 9Z4 C25 H17 SING N N 44 9Z4 C25 H18 SING N N 45 9Z4 C25 H19 SING N N 46 # # 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 9Z4 SMILES ACDLabs 12.01 "c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C(N)=O" 9Z4 InChI InChI 1.03 "InChI=1S/C18H19N5O2/c1-2-16(24)22-13-6-3-5-12(9-13)10-20-17-14(18(19)25)11-21-23-8-4-7-15(17)23/h3-9,11,20H,2,10H2,1H3,(H2,19,25)(H,22,24)" 9Z4 InChIKey InChI 1.03 NLMYDZAEGAXRHW-UHFFFAOYSA-N 9Z4 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1" 9Z4 SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1" 9Z4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)CNc2c3cccn3ncc2C(=O)N" 9Z4 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)CNc2c3cccn3ncc2C(=O)N" # # 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 9Z4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide" 9Z4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[3-(propanoylamino)phenyl]methylamino]pyrrolo[1,2-b]pyridazine-3-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 9Z4 "Create component" 2017-07-12 RCSB 9Z4 "Initial release" 2017-10-04 RCSB 9Z4 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9Z4 _pdbx_chem_comp_synonyms.name "4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##