data_7DQ # _chem_comp.id 7DQ _chem_comp.name "6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-11 _chem_comp.pdbx_modified_date 2018-08-24 _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 349.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DQ _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 6B3V _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 7DQ C17 C1 C 0 1 Y N N -35.510 -6.976 -17.815 -6.581 0.657 0.302 C17 7DQ 1 7DQ C20 C2 C 0 1 Y N N -34.185 -7.401 -17.680 -6.295 -0.607 0.834 C20 7DQ 2 7DQ C21 C3 C 0 1 Y N N -33.834 -8.068 -16.494 -5.041 -1.141 0.599 C21 7DQ 3 7DQ C22 C4 C 0 1 N N N -33.159 -9.054 -13.840 -2.088 0.067 -1.219 C22 7DQ 4 7DQ C26 C5 C 0 1 Y N N -31.988 -12.076 -6.643 4.946 1.542 0.661 C26 7DQ 5 7DQ C01 C6 C 0 1 N N N -30.637 -15.239 -5.577 7.778 -0.372 1.608 C01 7DQ 6 7DQ C02 C7 C 0 1 N N N -31.859 -14.329 -5.509 7.349 0.856 0.802 C02 7DQ 7 7DQ C03 C8 C 0 1 N N N -33.151 -15.116 -5.331 8.298 1.044 -0.384 C03 7DQ 8 7DQ C04 C9 C 0 1 Y N N -31.977 -13.462 -6.762 5.944 0.659 0.294 C04 7DQ 9 7DQ C05 C10 C 0 1 Y N N -32.094 -14.049 -8.018 5.653 -0.406 -0.538 C05 7DQ 10 7DQ C06 C11 C 0 1 Y N N -32.228 -13.240 -9.132 4.364 -0.587 -1.004 C06 7DQ 11 7DQ C07 C12 C 0 1 Y N N -32.225 -11.856 -9.013 3.366 0.296 -0.637 C07 7DQ 12 7DQ C08 C13 C 0 1 N N N -32.354 -10.987 -10.254 1.961 0.099 -1.144 C08 7DQ 13 7DQ C09 C14 C 0 1 N N N -33.800 -10.881 -10.709 1.197 -0.772 -0.181 C09 7DQ 14 7DQ C11 C15 C 0 1 N N N -35.373 -10.407 -12.548 -0.854 -1.934 0.497 C11 7DQ 15 7DQ C12 C16 C 0 1 N N N -35.571 -9.078 -13.236 -2.171 -1.226 0.831 C12 7DQ 16 7DQ C14 C17 C 0 1 Y N N -34.851 -8.244 -15.549 -4.138 -0.387 -0.154 C14 7DQ 17 7DQ C18 C18 C 0 1 N N N -35.943 -6.264 -19.077 -7.864 1.255 0.522 C18 7DQ 18 7DQ C23 C19 C 0 1 N N N -32.987 -10.270 -12.952 -0.768 -0.587 -1.637 C23 7DQ 19 7DQ C25 C20 C 0 1 Y N N -32.113 -11.271 -7.761 3.656 1.357 0.200 C25 7DQ 20 7DQ N10 N1 N 0 1 N N N -34.054 -10.517 -12.063 -0.090 -1.086 -0.431 N10 7DQ 21 7DQ N13 N2 N 0 1 N N N -34.554 -8.917 -14.315 -2.869 -0.883 -0.415 N13 7DQ 22 7DQ N15 N3 N 0 1 Y N N -36.057 -7.807 -15.755 -4.495 0.803 -0.619 N15 7DQ 23 7DQ N16 N4 N 0 1 Y N N -36.391 -7.185 -16.881 -5.658 1.301 -0.403 N16 7DQ 24 7DQ N19 N5 N 0 1 N N N -36.241 -5.732 -20.020 -8.881 1.730 0.697 N19 7DQ 25 7DQ O24 O1 O 0 1 N N N -34.717 -11.096 -10.000 1.740 -1.191 0.820 O24 7DQ 26 7DQ H1 H1 H 0 1 N N N -33.458 -7.223 -18.459 -7.030 -1.148 1.410 H1 7DQ 27 7DQ H2 H2 H 0 1 N N N -32.830 -8.427 -16.321 -4.768 -2.111 0.986 H2 7DQ 28 7DQ H3 H3 H 0 1 N N N -32.494 -9.151 -14.711 -1.881 0.959 -0.627 H3 7DQ 29 7DQ H4 H4 H 0 1 N N N -32.887 -8.154 -13.269 -2.655 0.344 -2.108 H4 7DQ 30 7DQ H5 H5 H 0 1 N N N -31.898 -11.623 -5.667 5.173 2.373 1.312 H5 7DQ 31 7DQ H6 H6 H 0 1 N N N -30.581 -15.848 -4.663 8.794 -0.229 1.975 H6 7DQ 32 7DQ H7 H7 H 0 1 N N N -30.720 -15.899 -6.453 7.102 -0.506 2.452 H7 7DQ 33 7DQ H8 H8 H 0 1 N N N -29.728 -14.626 -5.665 7.742 -1.255 0.970 H8 7DQ 34 7DQ H9 H9 H 0 1 N N N -31.742 -13.662 -4.642 7.385 1.740 1.439 H9 7DQ 35 7DQ H10 H10 H 0 1 N N N -33.077 -15.744 -4.431 7.993 1.919 -0.958 H10 7DQ 36 7DQ H11 H11 H 0 1 N N N -33.994 -14.417 -5.222 9.314 1.187 -0.017 H11 7DQ 37 7DQ H12 H12 H 0 1 N N N -33.315 -15.755 -6.211 8.262 0.161 -1.021 H12 7DQ 38 7DQ H13 H13 H 0 1 N N N -32.080 -15.124 -8.122 6.433 -1.096 -0.825 H13 7DQ 39 7DQ H14 H14 H 0 1 N N N -32.336 -13.691 -10.108 4.138 -1.416 -1.658 H14 7DQ 40 7DQ H15 H15 H 0 1 N N N -31.755 -11.429 -11.064 1.466 1.066 -1.230 H15 7DQ 41 7DQ H16 H16 H 0 1 N N N -31.976 -9.980 -10.026 1.992 -0.382 -2.122 H16 7DQ 42 7DQ H17 H17 H 0 1 N N N -36.077 -10.488 -11.706 -0.280 -2.089 1.410 H17 7DQ 43 7DQ H18 H18 H 0 1 N N N -35.564 -11.219 -13.265 -1.061 -2.896 0.027 H18 7DQ 44 7DQ H19 H19 H 0 1 N N N -35.459 -8.266 -12.503 -2.799 -1.888 1.429 H19 7DQ 45 7DQ H20 H20 H 0 1 N N N -36.579 -9.039 -13.674 -1.963 -0.317 1.394 H20 7DQ 46 7DQ H21 H21 H 0 1 N N N -32.872 -11.152 -13.600 -0.969 -1.418 -2.313 H21 7DQ 47 7DQ H22 H22 H 0 1 N N N -32.073 -10.131 -12.357 -0.136 0.148 -2.135 H22 7DQ 48 7DQ H23 H23 H 0 1 N N N -32.123 -10.196 -7.659 2.876 2.047 0.487 H23 7DQ 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 7DQ N19 C18 TRIP N N 1 7DQ C18 C17 SING N N 2 7DQ C17 C20 SING Y N 3 7DQ C17 N16 DOUB Y N 4 7DQ C20 C21 DOUB Y N 5 7DQ N16 N15 SING Y N 6 7DQ C21 C14 SING Y N 7 7DQ N15 C14 DOUB Y N 8 7DQ C14 N13 SING N N 9 7DQ N13 C22 SING N N 10 7DQ N13 C12 SING N N 11 7DQ C22 C23 SING N N 12 7DQ C12 C11 SING N N 13 7DQ C23 N10 SING N N 14 7DQ C11 N10 SING N N 15 7DQ N10 C09 SING N N 16 7DQ C09 C08 SING N N 17 7DQ C09 O24 DOUB N N 18 7DQ C08 C07 SING N N 19 7DQ C06 C07 DOUB Y N 20 7DQ C06 C05 SING Y N 21 7DQ C07 C25 SING Y N 22 7DQ C05 C04 DOUB Y N 23 7DQ C25 C26 DOUB Y N 24 7DQ C04 C26 SING Y N 25 7DQ C04 C02 SING N N 26 7DQ C01 C02 SING N N 27 7DQ C02 C03 SING N N 28 7DQ C20 H1 SING N N 29 7DQ C21 H2 SING N N 30 7DQ C22 H3 SING N N 31 7DQ C22 H4 SING N N 32 7DQ C26 H5 SING N N 33 7DQ C01 H6 SING N N 34 7DQ C01 H7 SING N N 35 7DQ C01 H8 SING N N 36 7DQ C02 H9 SING N N 37 7DQ C03 H10 SING N N 38 7DQ C03 H11 SING N N 39 7DQ C03 H12 SING N N 40 7DQ C05 H13 SING N N 41 7DQ C06 H14 SING N N 42 7DQ C08 H15 SING N N 43 7DQ C08 H16 SING N N 44 7DQ C11 H17 SING N N 45 7DQ C11 H18 SING N N 46 7DQ C12 H19 SING N N 47 7DQ C12 H20 SING N N 48 7DQ C23 H21 SING N N 49 7DQ C23 H22 SING N N 50 7DQ C25 H23 SING N N 51 # 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 7DQ SMILES ACDLabs 12.01 "c3(ccc(N2CCN(C(Cc1ccc(cc1)C(C)C)=O)CC2)nn3)C#N" 7DQ InChI InChI 1.03 "InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3" 7DQ InChIKey InChI 1.03 LGWDVWIZDPGCFG-UHFFFAOYSA-N 7DQ SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1" 7DQ SMILES CACTVS 3.385 "CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1" 7DQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N" 7DQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#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 7DQ "SYSTEMATIC NAME" ACDLabs 12.01 "6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile" 7DQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[4-[2-(4-propan-2-ylphenyl)ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DQ "Create component" 2016-10-11 RCSB 7DQ "Modify name" 2017-09-26 RCSB 7DQ "Initial release" 2018-08-29 RCSB #