data_027 # _chem_comp.id 027 _chem_comp.name "7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _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 381.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 027 _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 3PIX _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 027 N1 N1 N 0 1 N N N 18.376 5.887 -0.390 -2.288 -0.536 0.031 N1 027 1 027 N2 N2 N 0 1 N N N 19.702 6.358 -0.459 -1.712 -1.805 0.077 N2 027 2 027 C3 C3 C 0 1 N N N 17.645 5.614 -1.477 -1.579 0.561 0.061 C3 027 3 027 C4 C4 C 0 1 N N N 20.347 6.585 -1.708 -0.376 -1.977 0.157 C4 027 4 027 C5 C5 C 0 1 Y N N 19.661 6.331 -2.888 0.491 -0.791 0.195 C5 027 5 027 C6 C6 C 0 1 Y N N 18.264 5.823 -2.813 -0.116 0.484 0.147 C6 027 6 027 C7 C7 C 0 1 Y N N 15.563 5.103 -0.303 -3.606 1.872 -0.070 C7 027 7 027 N8 N8 N 0 1 N N N 16.370 5.148 -1.399 -2.211 1.800 0.012 N8 027 8 027 C9 C9 C 0 1 Y N N 15.901 5.296 0.965 -4.488 0.779 -0.111 C9 027 9 027 N10 N10 N 0 1 Y N N 13.753 4.859 0.897 -5.672 2.613 -0.189 N10 027 10 027 N11 N11 N 0 1 Y N N 14.254 4.821 -0.420 -4.320 2.972 -0.117 N11 027 11 027 N12 N12 N 0 1 N N N 20.132 6.476 -6.466 4.033 0.164 0.391 N12 027 12 027 C13 C13 C 0 1 Y N N 20.207 6.520 -4.042 1.877 -0.895 0.277 C13 027 13 027 C14 C14 C 0 1 Y N N 19.518 6.265 -5.193 2.643 0.259 0.309 C14 027 14 027 C15 C15 C 0 1 Y N N 14.793 5.151 1.697 -5.747 1.265 -0.189 C15 027 15 027 C16 C16 C 0 1 Y N N 17.618 5.579 -3.900 0.678 1.631 0.181 C16 027 16 027 N17 N17 N 0 1 N N N 20.707 8.174 -8.713 6.704 0.544 -0.520 N17 027 17 027 O18 O18 O 0 1 N N N 21.529 7.012 -1.749 0.104 -3.096 0.197 O18 027 18 027 C19 C19 C 0 1 N N N 20.424 6.630 0.790 -2.580 -2.984 0.039 C19 027 19 027 C20 C20 C 0 1 Y N N 18.235 5.795 -5.122 2.036 1.513 0.262 C20 027 20 027 C21 C21 C 0 1 N N N 21.117 7.576 -6.393 4.651 1.498 0.413 C21 027 21 027 C22 C22 C 0 1 N N N 19.107 6.775 -7.491 4.572 -0.644 -0.711 C22 027 22 027 C23 C23 C 0 1 N N N 19.737 7.078 -8.850 6.086 -0.789 -0.542 C23 027 23 027 C24 C24 C 0 1 N N N 21.760 7.794 -7.760 6.165 1.353 0.583 C24 027 24 027 C25 C25 C 0 1 N N N 21.329 8.462 -10.017 8.167 0.445 -0.434 C25 027 25 027 C26 C26 C 0 1 N N N 14.914 5.324 3.188 -7.011 0.447 -0.255 C26 027 26 027 C27 C27 C 0 1 N N N 19.818 7.847 1.479 -3.534 -2.954 1.234 C27 027 27 027 C28 C28 C 0 1 N N N 20.407 5.410 1.705 -3.390 -2.979 -1.260 C28 027 28 027 HN8 HN8 H 0 1 N N N 15.978 4.796 -2.249 -1.683 2.614 0.034 HN8 027 29 027 H9 H9 H 0 1 N N N 16.888 5.527 1.337 -4.209 -0.264 -0.084 H9 027 30 027 H13 H13 H 0 1 N N N 21.222 6.885 -4.098 2.350 -1.865 0.315 H13 027 31 027 H16 H16 H 0 1 N N N 16.604 5.209 -3.860 0.220 2.608 0.144 H16 027 32 027 H19 H19 H 0 1 N N N 21.476 6.848 0.555 -1.970 -3.886 0.083 H19 027 33 027 H20 H20 H 0 1 N N N 17.694 5.589 -6.034 2.648 2.403 0.288 H20 027 34 027 H21 H21 H 0 1 N N N 20.608 8.499 -6.080 4.438 2.013 -0.524 H21 027 35 027 H21A H21A H 0 0 N N N 21.897 7.317 -5.662 4.245 2.073 1.245 H21A 027 36 027 H22 H22 H 0 1 N N N 18.446 5.902 -7.595 4.109 -1.631 -0.699 H22 027 37 027 H22A H22A H 0 0 N N N 18.529 7.653 -7.166 4.358 -0.154 -1.661 H22A 027 38 027 H23 H23 H 0 1 N N N 18.950 7.373 -9.560 6.492 -1.364 -1.374 H23 027 39 027 H23A H23A H 0 0 N N N 20.251 6.180 -9.223 6.299 -1.304 0.395 H23A 027 40 027 H24 H24 H 0 1 N N N 22.249 6.867 -8.094 6.379 0.862 1.532 H24 027 41 027 H24A H24A H 0 0 N N N 22.511 8.595 -7.695 6.629 2.339 0.570 H24A 027 42 027 H25 H25 H 0 1 N N N 22.053 9.283 -9.905 8.445 -0.023 0.511 H25 027 43 027 H25A H25A H 0 0 N N N 21.847 7.563 -10.382 8.540 -0.159 -1.261 H25A 027 44 027 H25B H25B H 0 0 N N N 20.551 8.755 -10.737 8.602 1.443 -0.487 H25B 027 45 027 H26 H26 H 0 1 N N N 14.741 6.378 3.451 -7.376 0.260 0.755 H26 027 46 027 H26A H26A H 0 0 N N N 14.166 4.694 3.692 -7.768 0.993 -0.820 H26A 027 47 027 H26B H26B H 0 0 N N N 15.923 5.026 3.511 -6.804 -0.502 -0.749 H26B 027 48 027 H27 H27 H 0 1 N N N 20.361 8.048 2.414 -4.144 -2.052 1.190 H27 027 49 027 H27A H27A H 0 0 N N N 19.896 8.721 0.815 -4.181 -3.831 1.206 H27A 027 50 027 H27B H27B H 0 0 N N N 18.759 7.651 1.705 -2.958 -2.958 2.159 H27B 027 51 027 H28 H28 H 0 1 N N N 20.953 5.639 2.632 -4.036 -3.856 -1.288 H28 027 52 027 H28A H28A H 0 0 N N N 19.366 5.148 1.948 -4.000 -2.077 -1.304 H28A 027 53 027 H28B H28B H 0 0 N N N 20.889 4.563 1.195 -2.710 -3.000 -2.112 H28B 027 54 027 HN10 HN10 H 0 0 N N N 12.808 4.700 1.181 -6.423 3.226 -0.236 HN10 027 55 # 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 027 C3 N1 DOUB N N 1 027 N2 N1 SING N N 2 027 C4 N2 SING N N 3 027 N2 C19 SING N N 4 027 C6 C3 SING N N 5 027 C3 N8 SING N N 6 027 C5 C4 SING N N 7 027 O18 C4 DOUB N N 8 027 C13 C5 DOUB Y N 9 027 C5 C6 SING Y N 10 027 C16 C6 DOUB Y N 11 027 N8 C7 SING N N 12 027 N11 C7 DOUB Y N 13 027 C7 C9 SING Y N 14 027 N8 HN8 SING N N 15 027 C9 C15 DOUB Y N 16 027 C9 H9 SING N N 17 027 N11 N10 SING Y N 18 027 N10 C15 SING Y N 19 027 C22 N12 SING N N 20 027 N12 C21 SING N N 21 027 N12 C14 SING N N 22 027 C14 C13 SING Y N 23 027 C13 H13 SING N N 24 027 C14 C20 DOUB Y N 25 027 C15 C26 SING N N 26 027 C20 C16 SING Y N 27 027 C16 H16 SING N N 28 027 C25 N17 SING N N 29 027 C23 N17 SING N N 30 027 N17 C24 SING N N 31 027 C19 C27 SING N N 32 027 C19 C28 SING N N 33 027 C19 H19 SING N N 34 027 C20 H20 SING N N 35 027 C24 C21 SING N N 36 027 C21 H21 SING N N 37 027 C21 H21A SING N N 38 027 C23 C22 SING N N 39 027 C22 H22 SING N N 40 027 C22 H22A SING N N 41 027 C23 H23 SING N N 42 027 C23 H23A SING N N 43 027 C24 H24 SING N N 44 027 C24 H24A SING N N 45 027 C25 H25 SING N N 46 027 C25 H25A SING N N 47 027 C25 H25B SING N N 48 027 C26 H26 SING N N 49 027 C26 H26A SING N N 50 027 C26 H26B SING N N 51 027 C27 H27 SING N N 52 027 C27 H27A SING N N 53 027 C27 H27B SING N N 54 027 C28 H28 SING N N 55 027 C28 H28A SING N N 56 027 C28 H28B SING N N 57 027 N10 HN10 SING N N 58 # 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 027 SMILES ACDLabs 12.01 "O=C4N(N=C(Nc1nnc(c1)C)c3ccc(N2CCN(C)CC2)cc34)C(C)C" 027 SMILES_CANONICAL CACTVS 3.370 "CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4" 027 SMILES CACTVS 3.370 "CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4" 027 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C" 027 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C" 027 InChI InChI 1.03 "InChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)" 027 InChIKey InChI 1.03 VLOGKAVNBJBYON-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 027 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one" 027 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-yl-phthalazin-1-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 027 "Create component" 2010-11-09 RCSB 027 "Modify aromatic_flag" 2011-06-04 RCSB 027 "Modify descriptor" 2011-06-04 RCSB #