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                    2008-10-14 
_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 N 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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h28H 
A17 InChIKey         InChI                1.02b GQXMJOSCBRZMKE-LBOYIXSDCI                                                                                                                                        
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                                                                                                                  
# 
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 
# 
