data_A17 # _chem_comp.id A17 _chem_comp.name "N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-18 _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 393.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A17 _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 3DS6 _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 A17 C1 C1 C 0 1 Y N N 32.858 28.282 61.597 1.908 1.582 0.823 C1 A17 1 A17 C2 C2 C 0 1 Y N N 31.531 28.761 61.236 2.553 0.409 0.348 C2 A17 2 A17 C3 C3 C 0 1 Y N N 30.445 27.990 61.854 1.819 -0.556 -0.352 C3 A17 3 A17 C4 C4 C 0 1 Y N N 30.603 26.855 62.757 0.490 -0.363 -0.573 C4 A17 4 A17 C10 C10 C 0 1 Y N N 34.077 28.936 61.169 2.688 2.523 1.520 C10 A17 5 A17 C12 C12 C 0 1 Y N N 32.272 24.093 63.726 -2.515 -0.003 0.038 C12 A17 6 A17 C13 C13 C 0 1 Y N N 32.760 23.025 64.577 -3.876 0.174 -0.207 C13 A17 7 A17 C16 C16 C 0 1 Y N N 32.861 25.806 65.458 -2.066 2.121 -1.012 C16 A17 8 A17 O19 O19 O 0 1 N N N 32.322 21.596 62.742 -4.457 -1.862 0.781 O19 A17 9 A17 C15 C15 C 0 1 Y N N 33.330 24.702 66.300 -3.415 2.292 -1.252 C15 A17 10 A17 C5 C5 C 0 1 Y N N 31.936 26.420 63.111 -0.159 0.791 -0.108 C5 A17 11 A17 C6 C6 C 0 1 Y N N 33.014 27.160 62.497 0.542 1.765 0.582 C6 A17 12 A17 N7 N7 N 0 1 Y N N 33.952 30.105 60.385 3.967 2.284 1.703 N7 A17 13 A17 N8 N8 N 0 1 Y N N 32.623 30.629 60.000 4.558 1.229 1.279 N8 A17 14 A17 C9 C9 C 0 1 Y N N 31.444 29.958 60.407 3.937 0.270 0.611 C9 A17 15 A17 C11 C11 C 0 1 Y N N 32.311 25.484 64.141 -1.609 0.972 -0.366 C11 A17 16 A17 C14 C14 C 0 1 Y N N 33.305 23.296 65.896 -4.320 1.329 -0.855 C14 A17 17 A17 C17 C17 C 0 1 N N N 33.105 27.158 65.949 -1.084 3.177 -1.449 C17 A17 18 A17 C18 C18 C 0 1 N N N 32.539 21.671 63.948 -4.846 -0.858 0.218 C18 A17 19 A17 C20 C20 C 0 1 N N N 32.399 19.215 64.342 -7.122 -1.707 0.402 C20 A17 20 A17 C21 C21 C 0 1 N N N 33.234 18.317 65.109 -8.449 -1.784 -0.356 C21 A17 21 A17 C22 C22 C 0 1 N N N 33.634 18.722 63.776 -8.414 -1.230 1.069 C22 A17 22 A17 C23 C23 C 0 1 Y N N 30.192 30.498 59.893 4.677 -0.925 0.146 C23 A17 23 A17 C24 C24 C 0 1 Y N N 29.829 31.834 60.352 4.250 -2.201 0.516 C24 A17 24 A17 C25 C25 C 0 1 Y N N 28.596 32.475 59.919 4.943 -3.311 0.080 C25 A17 25 A17 C26 C26 C 0 1 Y N N 27.681 31.822 59.008 6.060 -3.161 -0.723 C26 A17 26 A17 C27 C27 C 0 1 Y N N 28.061 30.497 58.559 6.489 -1.899 -1.093 C27 A17 27 A17 C28 C28 C 0 1 Y N N 29.281 29.816 58.975 5.800 -0.781 -0.668 C28 A17 28 A17 C29 C29 C 0 1 N N N 29.500 28.473 58.449 6.265 0.593 -1.077 C29 A17 29 A17 N30 N30 N 0 1 N N N 32.563 20.571 64.707 -6.161 -0.684 -0.019 N30 A17 30 A17 H3 H3 H 0 1 N N N 29.435 28.291 61.618 2.306 -1.449 -0.715 H3 A17 31 A17 H4 H4 H 0 1 N N N 29.737 26.347 63.155 -0.073 -1.110 -1.113 H4 A17 32 A17 H6 H6 H 0 1 N N N 34.022 26.849 62.729 0.038 2.652 0.937 H6 A17 33 A17 H29 H29 H 0 1 N N N 29.555 28.513 57.351 6.955 0.981 -0.328 H29 A17 34 A17 H20 H20 H 0 1 N N N 31.333 19.217 64.069 -6.689 -2.643 0.755 H20 A17 35 A17 H21 H21 H 0 1 N N N 33.730 18.448 66.082 -8.607 -1.074 -1.168 H21 A17 36 A17 H24 H24 H 0 1 N N N 30.489 32.359 61.027 3.378 -2.319 1.143 H24 A17 37 A17 H22 H22 H 0 1 N N N 33.825 18.129 62.870 -8.830 -1.852 1.862 H22 A17 38 A17 H10 H10 H 0 1 N N N 35.047 28.545 61.439 2.241 3.430 1.900 H10 A17 39 A17 H12 H12 H 0 1 N N N 31.868 23.847 62.755 -2.166 -0.892 0.542 H12 A17 40 A17 H14 H14 H 0 1 N N N 33.669 22.508 66.539 -5.374 1.468 -1.046 H14 A17 41 A17 H15 H15 H 0 1 N N N 33.718 24.941 67.279 -3.763 3.183 -1.753 H15 A17 42 A17 H17 H17 H 0 1 N N N 33.166 27.144 67.047 -0.934 3.892 -0.640 H17 A17 43 A17 H17A H17A H 0 0 N N N 34.052 27.533 65.534 -0.133 2.708 -1.700 H17A A17 44 A17 H17B H17B H 0 0 N N N 32.281 27.816 65.636 -1.475 3.697 -2.324 H17B A17 45 A17 H21A H21A H 0 0 N N N 33.094 17.363 65.638 -8.889 -2.771 -0.502 H21A A17 46 A17 H22A H22A H 0 0 N N N 34.530 19.169 63.320 -8.548 -0.156 1.195 H22A A17 47 A17 H25 H25 H 0 1 N N N 28.358 33.462 60.287 4.614 -4.299 0.366 H25 A17 48 A17 H26 H26 H 0 1 N N N 26.767 32.295 58.681 6.599 -4.033 -1.062 H26 A17 49 A17 H27 H27 H 0 1 N N N 27.401 29.984 57.875 7.361 -1.788 -1.720 H27 A17 50 A17 H29A H29A H 0 0 N N N 30.443 28.072 58.849 6.771 0.533 -2.041 H29A A17 51 A17 H29B H29B H 0 0 N N N 28.667 27.821 58.750 5.406 1.258 -1.158 H29B A17 52 A17 HN30 HN30 H 0 0 N N N 32.721 20.732 65.681 -6.471 0.117 -0.469 HN30 A17 53 # 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 A17 C1 C2 DOUB Y N 1 A17 C1 C10 SING Y N 2 A17 C1 C6 SING Y N 3 A17 C2 C3 SING Y N 4 A17 C2 C9 SING Y N 5 A17 C3 C4 DOUB Y N 6 A17 C3 H3 SING N N 7 A17 C4 C5 SING Y N 8 A17 C4 H4 SING N N 9 A17 C10 N7 DOUB Y N 10 A17 C10 H10 SING N N 11 A17 C12 C13 DOUB Y N 12 A17 C12 C11 SING Y N 13 A17 C12 H12 SING N N 14 A17 C13 C14 SING Y N 15 A17 C13 C18 SING N N 16 A17 C16 C15 SING Y N 17 A17 C16 C11 DOUB Y N 18 A17 C16 C17 SING N N 19 A17 O19 C18 DOUB N N 20 A17 C15 C14 DOUB Y N 21 A17 C15 H15 SING N N 22 A17 C5 C6 DOUB Y N 23 A17 C5 C11 SING Y N 24 A17 C6 H6 SING N N 25 A17 N7 N8 SING Y N 26 A17 N8 C9 DOUB Y N 27 A17 C9 C23 SING Y N 28 A17 C14 H14 SING N N 29 A17 C17 H17 SING N N 30 A17 C17 H17A SING N N 31 A17 C17 H17B SING N N 32 A17 C18 N30 SING N N 33 A17 C20 C21 SING N N 34 A17 C20 C22 SING N N 35 A17 C20 N30 SING N N 36 A17 C20 H20 SING N N 37 A17 C21 C22 SING N N 38 A17 C21 H21 SING N N 39 A17 C21 H21A SING N N 40 A17 C22 H22 SING N N 41 A17 C22 H22A SING N N 42 A17 C23 C24 DOUB Y N 43 A17 C23 C28 SING Y N 44 A17 C24 C25 SING Y N 45 A17 C24 H24 SING N N 46 A17 C25 C26 DOUB Y N 47 A17 C25 H25 SING N N 48 A17 C26 C27 SING Y N 49 A17 C26 H26 SING N N 50 A17 C27 C28 DOUB Y N 51 A17 C27 H27 SING N N 52 A17 C28 C29 SING N N 53 A17 C29 H29 SING N N 54 A17 C29 H29A SING N N 55 A17 C29 H29B SING N N 56 A17 N30 HN30 SING N N 57 # 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 A17 SMILES ACDLabs 10.04 "O=C(NC1CC1)c5cc(c2ccc3c(c2)cnnc3c4ccccc4C)c(cc5)C" A17 SMILES_CANONICAL CACTVS 3.341 "Cc1ccccc1c2nncc3cc(ccc23)c4cc(ccc4C)C(=O)NC5CC5" A17 SMILES CACTVS 3.341 "Cc1ccccc1c2nncc3cc(ccc23)c4cc(ccc4C)C(=O)NC5CC5" A17 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O)NC5CC5" A17 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O)NC5CC5" A17 InChI InChI 1.03 "InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)" A17 InChIKey InChI 1.03 GQXMJOSCBRZMKE-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 A17 "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide" A17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-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 A17 "Create component" 2008-07-18 RCSB A17 "Modify aromatic_flag" 2011-06-04 RCSB A17 "Modify descriptor" 2011-06-04 RCSB #