data_19B
# 
_chem_comp.id                                    19B 
_chem_comp.name                                  4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H32 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-26 
_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                        496.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     19B 
_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        3E93 
_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 
19B O25  O25  O 0 1 N N N 41.000 29.800 36.200 2.601   0.228  0.475  O25  19B 1  
19B C22  C22  C 0 1 N N N 40.165 29.484 35.357 2.607   1.428  0.280  C22  19B 2  
19B N24  N24  N 0 1 N N N 39.302 28.442 35.536 3.774   2.102  0.265  N24  19B 3  
19B C26  C26  C 0 1 Y N N 39.278 27.591 36.647 4.968   1.441  0.568  C26  19B 4  
19B C27  C27  C 0 1 Y N N 39.545 27.996 37.989 5.151   0.123  0.174  C27  19B 5  
19B C29  C29  C 0 1 Y N N 39.525 27.092 39.083 6.338   -0.530 0.477  C29  19B 6  
19B C32  C32  C 0 1 Y N N 39.221 25.745 38.773 7.338   0.138  1.173  C32  19B 7  
19B C30  C30  C 0 1 Y N N 38.948 25.335 37.462 7.152   1.450  1.564  C30  19B 8  
19B C28  C28  C 0 1 Y N N 38.979 26.253 36.403 5.975   2.105  1.259  C28  19B 9  
19B N31  N31  N 0 1 N N N 39.853 27.495 40.396 6.526   -1.857 0.083  N31  19B 10 
19B C33  C33  C 0 1 N N N 40.456 28.839 40.599 7.846   -2.349 0.504  C33  19B 11 
19B C35  C35  C 0 1 N N N 40.324 29.388 42.034 7.986   -3.820 0.106  C35  19B 12 
19B O37  O37  O 0 1 N N N 40.702 28.360 42.918 7.786   -3.949 -1.304 O37  19B 13 
19B C36  C36  C 0 1 N N N 39.769 27.296 42.939 6.510   -3.479 -1.749 C36  19B 14 
19B C34  C34  C 0 1 N N N 39.728 26.575 41.572 6.354   -2.004 -1.370 C34  19B 15 
19B C19  C19  C 0 1 Y N N 40.037 30.331 34.147 1.335   2.145  0.052  C19  19B 16 
19B C23  C23  C 0 1 Y N N 38.830 30.545 33.468 1.340   3.524  -0.174 C23  19B 17 
19B C20  C20  C 0 1 Y N N 38.800 31.389 32.355 0.152   4.194  -0.387 C20  19B 18 
19B C18  C18  C 0 1 Y N N 39.960 32.022 31.908 -1.047  3.508  -0.378 C18  19B 19 
19B C21  C21  C 0 1 N N N 39.899 32.934 30.686 -2.338  4.249  -0.612 C21  19B 20 
19B C15  C15  C 0 1 Y N N 41.155 31.806 32.598 -1.065  2.131  -0.155 C15  19B 21 
19B C17  C17  C 0 1 Y N N 41.202 30.979 33.703 0.128   1.447  0.055  C17  19B 22 
19B C12  C12  C 0 1 Y N N 42.386 32.465 32.131 -2.353  1.397  -0.146 C12  19B 23 
19B C9   C9   C 0 1 Y N N 43.244 31.767 31.283 -2.711  0.632  0.969  C9   19B 24 
19B C4   C4   C 0 1 Y N N 44.402 32.391 30.814 -3.893  -0.048 0.989  C4   19B 25 
19B C1   C1   C 0 1 Y N N 44.668 33.720 31.219 -4.755  0.018  -0.109 C1   19B 26 
19B C3   C3   C 0 1 Y N N 43.804 34.376 32.051 -4.404  0.785  -1.234 C3   19B 27 
19B O8   O8   O 0 1 Y N N 44.309 35.625 32.269 -5.410  0.665  -2.125 O8   19B 28 
19B C7   C7   C 0 1 Y N N 42.664 33.778 32.511 -3.203  1.477  -1.243 C7   19B 29 
19B C2   C2   C 0 1 Y N N 45.730 34.577 30.916 -6.063  -0.574 -0.404 C2   19B 30 
19B N6   N6   N 0 1 Y N N 45.445 35.735 31.593 -6.413  -0.174 -1.588 N6   19B 31 
19B C5   C5   C 0 1 N N N 46.938 34.291 30.051 -6.855  -1.480 0.502  C5   19B 32 
19B C10  C10  C 0 1 N N N 47.921 33.311 30.736 -7.081  -2.827 -0.191 C10  19B 33 
19B C13  C13  C 0 1 N N N 48.943 32.814 29.715 -7.938  -3.721 0.708  C13  19B 34 
19B N16  N16  N 0 1 N N N 49.712 33.908 29.101 -9.224  -3.064 0.970  N16  19B 35 
19B C14  C14  C 0 1 N N N 48.962 35.139 28.759 -9.036  -1.791 1.678  C14  19B 36 
19B C11  C11  C 0 1 N N N 47.779 35.529 29.689 -8.212  -0.839 0.808  C11  19B 37 
19B HN24 HN24 H 0 0 N N N 38.631 28.272 34.814 3.785   3.047  0.044  HN24 19B 38 
19B H27  H27  H 0 1 N N N 39.772 29.034 38.180 4.372   -0.394 -0.366 H27  19B 39 
19B H32  H32  H 0 1 N N N 39.199 25.014 39.568 8.262   -0.370 1.409  H32  19B 40 
19B H30  H30  H 0 1 N N N 38.711 24.300 37.265 7.931   1.967  2.105  H30  19B 41 
19B H28  H28  H 0 1 N N N 38.771 25.922 35.396 5.834   3.132  1.561  H28  19B 42 
19B H33  H33  H 0 1 N N N 41.528 28.767 40.363 8.625   -1.764 0.016  H33  19B 43 
19B H33A H33A H 0 0 N N N 39.909 29.533 39.944 7.942   -2.254 1.586  H33A 19B 44 
19B H35  H35  H 0 1 N N N 40.980 30.261 42.167 8.984   -4.174 0.365  H35  19B 45 
19B H35A H35A H 0 0 N N N 39.290 29.706 42.232 7.241   -4.414 0.635  H35A 19B 46 
19B H36  H36  H 0 1 N N N 40.064 26.575 43.716 6.440   -3.586 -2.832 H36  19B 47 
19B H36A H36A H 0 0 N N N 38.771 27.706 43.153 5.721   -4.062 -1.273 H36A 19B 48 
19B H34  H34  H 0 1 N N N 38.764 26.051 41.493 5.361   -1.658 -1.656 H34  19B 49 
19B H34A H34A H 0 0 N N N 40.592 25.895 41.541 7.110   -1.413 -1.887 H34A 19B 50 
19B H23  H23  H 0 1 N N N 37.926 30.059 33.804 2.274   4.066  -0.181 H23  19B 51 
19B H20  H20  H 0 1 N N N 37.868 31.553 31.835 0.160   5.260  -0.560 H20  19B 52 
19B H21  H21  H 0 1 N N N 39.884 33.984 31.012 -2.609  4.184  -1.666 H21  19B 53 
19B H21A H21A H 0 0 N N N 40.782 32.759 30.054 -3.127  3.802  -0.006 H21A 19B 54 
19B H21B H21B H 0 0 N N N 38.987 32.716 30.111 -2.213  5.295  -0.332 H21B 19B 55 
19B H17  H17  H 0 1 N N N 42.135 30.830 34.226 0.119   0.381  0.225  H17  19B 56 
19B H9   H9   H 0 1 N N N 43.015 30.753 30.991 -2.046  0.579  1.819  H9   19B 57 
19B H4   H4   H 0 1 N N N 45.081 31.869 30.155 -4.162  -0.637 1.853  H4   19B 58 
19B H7   H7   H 0 1 N N N 41.988 34.315 33.160 -2.926  2.072  -2.101 H7   19B 59 
19B H5   H5   H 0 1 N N N 46.490 33.870 29.139 -6.307  -1.637 1.431  H5   19B 60 
19B H10  H10  H 0 1 N N N 48.443 33.828 31.554 -7.594  -2.666 -1.140 H10  19B 61 
19B H10A H10A H 0 0 N N N 47.361 32.454 31.140 -6.120  -3.308 -0.373 H10A 19B 62 
19B H13  H13  H 0 1 N N N 49.646 32.140 30.227 -8.112  -4.675 0.210  H13  19B 63 
19B H13A H13A H 0 0 N N N 48.391 32.303 28.912 -7.418  -3.892 1.650  H13A 19B 64 
19B HN16 HN16 H 0 0 N N N 50.425 34.169 29.752 -9.743  -2.929 0.115  HN16 19B 65 
19B H14  H14  H 0 1 N N N 49.681 35.971 28.786 -10.008 -1.344 1.886  H14  19B 66 
19B H14A H14A H 0 0 N N N 48.505 34.936 27.779 -8.511  -1.972 2.616  H14A 19B 67 
19B H11  H11  H 0 1 N N N 47.139 36.258 29.170 -8.059  0.100  1.340  H11  19B 68 
19B H11A H11A H 0 0 N N N 48.185 35.964 30.614 -8.742  -0.647 -0.124 H11A 19B 69 
# 
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 
19B O25 C22  DOUB N N 1  
19B C22 N24  SING N N 2  
19B C22 C19  SING N N 3  
19B N24 C26  SING N N 4  
19B C26 C27  DOUB N N 5  
19B C26 C28  SING Y N 6  
19B C27 C29  SING Y N 7  
19B C29 C32  DOUB Y N 8  
19B C29 N31  SING N N 9  
19B C32 C30  SING Y N 10 
19B C30 C28  DOUB N N 11 
19B N31 C33  SING Y N 12 
19B N31 C34  SING N N 13 
19B C33 C35  SING Y N 14 
19B C35 O37  SING N N 15 
19B O37 C36  SING N N 16 
19B C36 C34  SING N N 17 
19B C19 C23  DOUB N N 18 
19B C19 C17  SING N N 19 
19B C23 C20  SING N N 20 
19B C20 C18  DOUB N N 21 
19B C18 C21  SING N N 22 
19B C18 C15  SING N N 23 
19B C15 C17  DOUB N N 24 
19B C15 C12  SING N N 25 
19B C12 C9   DOUB N N 26 
19B C12 C7   SING N N 27 
19B C9  C4   SING N N 28 
19B C4  C1   DOUB N N 29 
19B C1  C3   SING N N 30 
19B C1  C2   SING Y N 31 
19B C3  O8   SING Y N 32 
19B C3  C7   DOUB Y N 33 
19B O8  N6   SING N N 34 
19B C2  N6   DOUB Y N 35 
19B C2  C5   SING N N 36 
19B C5  C10  SING N N 37 
19B C5  C11  SING Y N 38 
19B C10 C13  SING N N 39 
19B C13 N16  SING N N 40 
19B N16 C14  SING N N 41 
19B C14 C11  SING Y N 42 
19B N24 HN24 SING N N 43 
19B C27 H27  SING N N 44 
19B C32 H32  SING Y N 45 
19B C30 H30  SING Y N 46 
19B C28 H28  SING Y N 47 
19B C33 H33  SING N N 48 
19B C33 H33A SING Y N 49 
19B C35 H35  SING N N 50 
19B C35 H35A SING Y N 51 
19B C36 H36  SING Y N 52 
19B C36 H36A SING Y N 53 
19B C34 H34  SING Y N 54 
19B C34 H34A SING Y N 55 
19B C23 H23  SING N N 56 
19B C20 H20  SING Y N 57 
19B C21 H21  SING N N 58 
19B C21 H21A SING N N 59 
19B C21 H21B SING N N 60 
19B C17 H17  SING N N 61 
19B C9  H9   SING N N 62 
19B C4  H4   SING N N 63 
19B C7  H7   SING N N 64 
19B C5  H5   SING N N 65 
19B C10 H10  SING N N 66 
19B C10 H10A SING N N 67 
19B C13 H13  SING N N 68 
19B C13 H13A SING N N 69 
19B N16 HN16 SING N N 70 
19B C14 H14  SING N N 71 
19B C14 H14A SING N N 72 
19B C11 H11  SING N N 73 
19B C11 H11A SING N N 74 
# 
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 
19B SMILES           ACDLabs              10.04 O=C(c4ccc(c(c2ccc1c(noc1c2)C3CCNCC3)c4)C)Nc6cc(N5CCOCC5)ccc6                                                                                                                              
19B InChI            InChI                1.02b InChI=1/C30H32N4O3/c1-20-5-6-23(30(35)32-24-3-2-4-25(19-24)34-13-15-36-16-14-34)17-27(20)22-7-8-26-28(18-22)37-33-29(26)21-9-11-31-12-10-21/h2-8,17-19,21,31H,9-16H2,1H3,(H,32,35)/f/h32H 
19B InChIKey         InChI                1.02b UVUGBBNUQBSROH-OKPOJWAQCK                                                                                                                                                                 
19B SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6                                                                                                                                
19B SMILES           CACTVS               3.341 Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O)Nc5cccc(c5)N6CCOCC6                                                                                                                                
19B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc3c(c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6                                                                                                                                
19B SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc3c(c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6                                                                                                                                
# 
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 
19B "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide 
19B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)benzamide   
# 
