data_071 # _chem_comp.id 071 _chem_comp.name "8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 448.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 071 _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 3KB7 _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 071 N1 N1 N 0 1 Y N N 42.182 -12.379 17.655 -0.179 0.116 0.759 N1 071 1 071 C2 C2 C 0 1 Y N N 43.474 -12.795 17.538 0.276 -0.919 0.067 C2 071 2 071 N3 N3 N 0 1 Y N N 43.964 -13.400 16.404 1.551 -1.010 -0.289 N3 071 3 071 C4 C4 C 0 1 Y N N 41.359 -12.654 16.605 0.617 1.115 1.109 C4 071 4 071 C5 C5 C 0 1 Y N N 41.806 -13.270 15.424 1.950 1.073 0.746 C5 071 5 071 C6 C6 C 0 1 Y N N 43.142 -13.611 15.316 2.404 -0.055 0.045 C6 071 6 071 C7 C7 C 0 1 N N N 41.100 -15.031 13.926 4.296 1.766 1.349 C7 071 7 071 C8 C8 C 0 1 N N N 40.821 -13.566 14.290 2.866 2.221 1.054 C8 071 8 071 C9 C9 C 0 1 Y N N 42.536 -14.979 13.386 4.726 0.750 0.331 C9 071 9 071 C10 C10 C 0 1 Y N N 43.627 -14.435 14.194 3.840 -0.115 -0.274 C10 071 10 071 N11 N11 N 0 1 Y N N 44.824 -14.906 13.881 4.558 -0.896 -1.106 N11 071 11 071 N12 N12 N 0 1 Y N N 44.665 -15.809 12.787 5.802 -0.554 -1.058 N12 071 12 071 C13 C13 C 0 1 Y N N 43.330 -15.930 12.569 5.977 0.444 -0.204 C13 071 13 071 C14 C14 C 0 1 N N N 42.629 -16.730 11.511 7.257 1.108 0.119 C14 071 14 071 N15 N15 N 0 1 N N N 43.255 -17.819 11.066 8.395 0.706 -0.479 N15 071 15 071 O16 O16 O 0 1 N N N 41.524 -16.436 11.075 7.282 2.017 0.926 O16 071 16 071 C17 C17 C 0 1 N N N 46.218 -14.657 14.324 4.010 -1.971 -1.937 C17 071 17 071 N18 N18 N 0 1 N N N 44.282 -12.543 18.597 -0.600 -1.930 -0.292 N18 071 18 071 C19 C19 C 0 1 Y N N 45.616 -12.957 18.646 -1.970 -1.793 -0.037 C19 071 19 071 C20 C20 C 0 1 Y N N 46.080 -14.143 18.059 -2.558 -0.537 -0.057 C20 071 20 071 C21 C21 C 0 1 Y N N 47.417 -14.517 18.101 -3.916 -0.404 0.196 C21 071 21 071 C22 C22 C 0 1 Y N N 48.381 -13.697 18.726 -4.685 -1.528 0.469 C22 071 22 071 C23 C23 C 0 1 Y N N 47.905 -12.509 19.282 -4.100 -2.780 0.490 C23 071 23 071 C24 C24 C 0 1 Y N N 46.560 -12.182 19.229 -2.746 -2.918 0.232 C24 071 24 071 O25 O25 O 0 1 N N N 46.266 -11.001 19.852 -2.173 -4.152 0.247 O25 071 25 071 C26 C26 C 0 1 N N N 47.438 -10.519 20.590 -3.028 -5.261 0.530 C26 071 26 071 N30 N30 N 0 1 N N N 47.875 -15.719 17.454 -4.511 0.863 0.177 N30 071 27 071 C31 C31 C 0 1 N N N 47.206 -16.979 17.740 -5.948 0.774 0.469 C31 071 28 071 C32 C32 C 0 1 N N N 47.502 -18.158 16.808 -6.544 2.183 0.517 C32 071 29 071 N33 N33 N 0 1 N N N 48.927 -18.196 16.501 -6.312 2.854 -0.770 N33 071 30 071 C34 C34 C 0 1 N N N 49.701 -16.966 16.318 -4.875 2.943 -1.062 C34 071 31 071 C35 C35 C 0 1 N N N 49.328 -15.865 17.333 -4.279 1.534 -1.110 C35 071 32 071 C36 C36 C 0 1 N N N 49.352 -19.395 15.789 -6.936 4.183 -0.790 C36 071 33 071 H4 H4 H 0 1 N N N 40.316 -12.386 16.684 0.230 1.951 1.672 H4 071 34 071 H7 H7 H 0 1 N N N 41.017 -15.692 14.801 4.965 2.625 1.309 H7 071 35 071 H7A H7A H 0 1 N N N 40.393 -15.405 13.171 4.337 1.321 2.344 H7A 071 36 071 H8 H8 H 0 1 N N N 39.780 -13.427 14.618 2.882 2.899 0.200 H8 071 37 071 H8A H8A H 0 1 N N N 40.990 -12.901 13.430 2.481 2.757 1.921 H8A 071 38 071 HN15 HN15 H 0 0 N N N 42.822 -18.397 10.375 8.374 -0.020 -1.123 HN15 071 39 071 HN1A HN1A H 0 0 N N N 44.158 -18.058 11.423 9.235 1.141 -0.267 HN1A 071 40 071 H17 H17 H 0 1 N N N 46.911 -15.241 13.700 3.719 -1.567 -2.907 H17 071 41 071 H17A H17A H 0 0 N N N 46.448 -13.586 14.224 4.766 -2.743 -2.078 H17A 071 42 071 H17B H17B H 0 0 N N N 46.328 -14.960 15.376 3.138 -2.401 -1.446 H17B 071 43 071 HN18 HN18 H 0 0 N N N 43.908 -12.040 19.376 -0.265 -2.733 -0.721 HN18 071 44 071 H20 H20 H 0 1 N N N 45.374 -14.788 17.557 -1.960 0.337 -0.269 H20 071 45 071 H22 H22 H 0 1 N N N 49.424 -13.973 18.771 -5.742 -1.423 0.666 H22 071 46 071 H23 H23 H 0 1 N N N 48.597 -11.833 19.762 -4.700 -3.652 0.703 H23 071 47 071 H26 H26 H 0 1 N N N 47.193 -9.569 21.088 -2.446 -6.183 0.511 H26 071 48 071 H26A H26A H 0 0 N N N 47.728 -11.265 21.345 -3.474 -5.134 1.516 H26A 071 49 071 H26B H26B H 0 0 N N N 48.272 -10.362 19.891 -3.816 -5.314 -0.221 H26B 071 50 071 H31 H31 H 0 1 N N N 47.515 -17.284 18.751 -6.443 0.196 -0.311 H31 071 51 071 H31A H31A H 0 0 N N N 46.124 -16.788 17.682 -6.094 0.285 1.432 H31A 071 52 071 H32 H32 H 0 1 N N N 47.210 -19.096 17.302 -7.616 2.118 0.705 H32 071 53 071 H32A H32A H 0 0 N N N 46.930 -18.039 15.876 -6.068 2.752 1.315 H32A 071 54 071 H34 H34 H 0 1 N N N 50.767 -17.206 16.444 -4.729 3.432 -2.025 H34 071 55 071 H34A H34A H 0 0 N N N 49.508 -16.583 15.305 -4.379 3.520 -0.282 H34A 071 56 071 H35 H35 H 0 1 N N N 49.754 -14.909 16.993 -3.207 1.598 -1.298 H35 071 57 071 H35A H35A H 0 0 N N N 49.741 -16.134 18.316 -4.755 0.964 -1.908 H35A 071 58 071 H36 H36 H 0 1 N N N 50.434 -19.344 15.598 -6.512 4.796 0.005 H36 071 59 071 H36A H36A H 0 0 N N N 49.129 -20.282 16.400 -6.749 4.658 -1.753 H36A 071 60 071 H36B H36B H 0 0 N N N 48.813 -19.463 14.832 -8.011 4.083 -0.637 H36B 071 61 # 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 071 N1 C2 DOUB Y N 1 071 N1 C4 SING Y N 2 071 C2 N3 SING Y N 3 071 C2 N18 SING N N 4 071 N3 C6 DOUB Y N 5 071 C4 C5 DOUB Y N 6 071 C5 C6 SING Y N 7 071 C5 C8 SING N N 8 071 C6 C10 SING Y N 9 071 C7 C8 SING N N 10 071 C7 C9 SING N N 11 071 C9 C10 DOUB Y N 12 071 C9 C13 SING Y N 13 071 C10 N11 SING Y N 14 071 N11 N12 SING Y N 15 071 N11 C17 SING N N 16 071 N12 C13 DOUB Y N 17 071 C13 C14 SING N N 18 071 C14 N15 SING N N 19 071 C14 O16 DOUB N N 20 071 N18 C19 SING N N 21 071 C19 C20 SING Y N 22 071 C19 C24 DOUB Y N 23 071 C20 C21 DOUB Y N 24 071 C21 C22 SING Y N 25 071 C21 N30 SING N N 26 071 C22 C23 DOUB Y N 27 071 C23 C24 SING Y N 28 071 C24 O25 SING N N 29 071 O25 C26 SING N N 30 071 N30 C31 SING N N 31 071 N30 C35 SING N N 32 071 C31 C32 SING N N 33 071 C32 N33 SING N N 34 071 N33 C34 SING N N 35 071 N33 C36 SING N N 36 071 C34 C35 SING N N 37 071 C4 H4 SING N N 38 071 C7 H7 SING N N 39 071 C7 H7A SING N N 40 071 C8 H8 SING N N 41 071 C8 H8A SING N N 42 071 N15 HN15 SING N N 43 071 N15 HN1A SING N N 44 071 C17 H17 SING N N 45 071 C17 H17A SING N N 46 071 C17 H17B SING N N 47 071 N18 HN18 SING N N 48 071 C20 H20 SING N N 49 071 C22 H22 SING N N 50 071 C23 H23 SING N N 51 071 C26 H26 SING N N 52 071 C26 H26A SING N N 53 071 C26 H26B SING N N 54 071 C31 H31 SING N N 55 071 C31 H31A SING N N 56 071 C32 H32 SING N N 57 071 C32 H32A SING N N 58 071 C34 H34 SING N N 59 071 C34 H34A SING N N 60 071 C35 H35 SING N N 61 071 C35 H35A SING N N 62 071 C36 H36 SING N N 63 071 C36 H36A SING N N 64 071 C36 H36B SING N N 65 # 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 071 SMILES ACDLabs 11.02 "O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N" 071 SMILES_CANONICAL CACTVS 3.352 "COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5" 071 SMILES CACTVS 3.352 "COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5" 071 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C" 071 SMILES "OpenEye OEToolkits" 1.7.0 "Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C" 071 InChI InChI 1.03 "InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)" 071 InChIKey InChI 1.03 SWTRIZHCIUWGAU-UHFFFAOYSA-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 071 "SYSTEMATIC NAME" ACDLabs 11.02 "8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide" 071 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "8-[[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-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 071 "Create component" 2009-10-22 PDBJ 071 "Modify aromatic_flag" 2011-06-04 RCSB 071 "Modify descriptor" 2011-06-04 RCSB #