data_5MO
# 
_chem_comp.id                                    5MO 
_chem_comp.name                                  "N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-22 
_chem_comp.pdbx_modified_date                    2016-02-12 
_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                        427.538 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        5EAP 
_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 
5MO C4  C1  C 0 1 N N N 20.361 3.429  20.573 3.648  -3.523 1.290  C4  5MO 1  
5MO C5  C2  C 0 1 Y N N 18.738 1.959  23.645 0.657  -1.799 -0.042 C5  5MO 2  
5MO C6  C3  C 0 1 Y N N 18.152 3.040  24.328 0.488  -0.417 -0.144 C6  5MO 3  
5MO N1  N1  N 0 1 N N N 19.169 2.131  22.292 1.944  -2.345 -0.014 N1  5MO 4  
5MO C7  C4  C 0 1 N N N 18.612 5.469  24.039 1.515  1.707  0.170  C7  5MO 5  
5MO C8  C5  C 0 1 Y N N 18.071 6.668  23.330 2.657  2.625  -0.029 C8  5MO 6  
5MO N2  N2  N 0 1 N N N 18.167 4.267  23.635 1.607  0.422  -0.226 N2  5MO 7  
5MO C9  C6  C 0 1 Y N N 18.956 7.701  23.019 3.832  2.163  -0.626 C9  5MO 8  
5MO C10 C7  C 0 1 Y N N 18.489 8.856  22.413 4.894  3.024  -0.808 C10 5MO 9  
5MO C11 C8  C 0 1 Y N N 17.145 8.976  22.098 4.797  4.343  -0.401 C11 5MO 10 
5MO C12 C9  C 0 1 Y N N 16.243 7.954  22.388 3.636  4.807  0.191  C12 5MO 11 
5MO C13 C10 C 0 1 N N N 14.778 8.101  22.069 3.539  6.245  0.631  C13 5MO 12 
5MO C14 C11 C 0 1 Y N N 16.726 6.802  23.000 2.564  3.958  0.374  C14 5MO 13 
5MO C15 C12 C 0 1 Y N N 17.878 2.903  25.690 -0.786 0.123  -0.166 C15 5MO 14 
5MO O   O1  O 0 1 N N N 19.551 5.572  24.814 0.494  2.112  0.690  O   5MO 15 
5MO C16 C13 C 0 1 Y N N 18.126 1.711  26.371 -1.897 -0.715 -0.085 C16 5MO 16 
5MO C17 C14 C 0 1 Y N N 18.685 0.652  25.662 -1.723 -2.094 0.017  C17 5MO 17 
5MO C18 C15 C 0 1 Y N N 18.991 0.766  24.319 -0.451 -2.631 0.038  C18 5MO 18 
5MO C2  C16 C 0 1 N N N 19.411 0.908  21.511 2.145  -3.275 -1.135 C2  5MO 19 
5MO C1  C17 C 0 1 N N N 19.585 1.241  20.036 3.587  -3.789 -1.115 C1  5MO 20 
5MO C3  C18 C 0 1 N N N 20.210 3.143  22.065 2.207  -3.009 1.270  C3  5MO 21 
5MO N   N3  N 0 1 N N N 20.665 2.202  19.842 3.850  -4.452 0.170  N   5MO 22 
5MO C   C19 C 0 1 N N N 20.857 2.486  18.403 5.202  -5.026 0.199  C   5MO 23 
5MO C19 C20 C 0 1 Y N N 17.782 1.575  27.814 -3.264 -0.139 -0.107 C19 5MO 24 
5MO C26 C21 C 0 1 Y N N 18.272 0.503  28.575 -3.444 1.239  -0.214 C26 5MO 25 
5MO C25 C22 C 0 1 Y N N 17.934 0.348  29.916 -4.713 1.772  -0.238 C25 5MO 26 
5MO C22 C23 C 0 1 Y N N 17.099 1.289  30.501 -5.829 0.941  -0.154 C22 5MO 27 
5MO O1  O2  O 0 1 N N N 16.705 1.302  31.824 -7.154 1.258  -0.170 O1  5MO 28 
5MO C23 C24 C 0 1 N N N 15.836 2.453  32.016 -7.911 0.161  0.366  C23 5MO 29 
5MO C24 C25 C 0 1 N N N 15.714 3.187  30.680 -7.020 -1.062 0.042  C24 5MO 30 
5MO C21 C26 C 0 1 Y N N 16.596 2.356  29.783 -5.643 -0.431 -0.043 C21 5MO 31 
5MO C20 C27 C 0 1 Y N N 16.939 2.502  28.439 -4.379 -0.974 -0.027 C20 5MO 32 
5MO H1  H1  H 0 1 N N N 21.178 4.150  20.424 4.335  -2.682 1.194  H1  5MO 33 
5MO H2  H2  H 0 1 N N N 19.422 3.855  20.190 3.837  -4.040 2.231  H2  5MO 34 
5MO H3  H3  H 0 1 N N N 17.792 4.239  22.708 2.447  0.078  -0.566 H3  5MO 35 
5MO H4  H4  H 0 1 N N N 20.006 7.600  23.251 3.909  1.134  -0.943 H4  5MO 36 
5MO H5  H5  H 0 1 N N N 19.172 9.662  22.186 5.803  2.668  -1.270 H5  5MO 37 
5MO H6  H6  H 0 1 N N N 16.790 9.877  21.620 5.633  5.012  -0.541 H6  5MO 38 
5MO H7  H7  H 0 1 N N N 14.582 7.718  21.057 3.148  6.850  -0.187 H7  5MO 39 
5MO H8  H8  H 0 1 N N N 14.185 7.529  22.798 2.871  6.318  1.489  H8  5MO 40 
5MO H9  H9  H 0 1 N N N 14.497 9.163  22.120 4.529  6.607  0.910  H9  5MO 41 
5MO H10 H10 H 0 1 N N N 16.043 5.995  23.223 1.658  4.321  0.836  H10 5MO 42 
5MO H11 H11 H 0 1 N N N 17.463 3.741  26.230 -0.919 1.192  -0.244 H11 5MO 43 
5MO H12 H12 H 0 1 N N N 18.884 -0.279 26.172 -2.583 -2.743 0.079  H12 5MO 44 
5MO H13 H13 H 0 1 N N N 19.426 -0.070 23.792 -0.319 -3.699 0.117  H13 5MO 45 
5MO H14 H14 H 0 1 N N N 18.555 0.228  21.630 1.458  -4.115 -1.038 H14 5MO 46 
5MO H15 H15 H 0 1 N N N 20.323 0.417  21.881 1.957  -2.757 -2.075 H15 5MO 47 
5MO H16 H16 H 0 1 N N N 18.648 1.670  19.651 3.731  -4.500 -1.928 H16 5MO 48 
5MO H17 H17 H 0 1 N N N 19.820 0.319  19.484 4.273  -2.951 -1.239 H17 5MO 49 
5MO H18 H18 H 0 1 N N N 21.167 2.773  22.461 1.520  -3.847 1.394  H18 5MO 50 
5MO H19 H19 H 0 1 N N N 19.932 4.071  22.585 2.063  -2.297 2.083  H19 5MO 51 
5MO H21 H21 H 0 1 N N N 21.674 3.211  18.278 5.936  -4.233 0.058  H21 5MO 52 
5MO H22 H22 H 0 1 N N N 21.110 1.554  17.876 5.370  -5.511 1.160  H22 5MO 53 
5MO H23 H23 H 0 1 N N N 19.929 2.903  17.985 5.302  -5.760 -0.601 H23 5MO 54 
5MO H24 H24 H 0 1 N N N 18.927 -0.219 28.109 -2.585 1.890  -0.279 H24 5MO 55 
5MO H25 H25 H 0 1 N N N 18.313 -0.486 30.488 -4.845 2.841  -0.323 H25 5MO 56 
5MO H26 H26 H 0 1 N N N 16.269 3.125  32.772 -8.039 0.270  1.443  H26 5MO 57 
5MO H27 H27 H 0 1 N N N 16.083 4.220  30.757 -7.062 -1.798 0.845  H27 5MO 58 
5MO H28 H28 H 0 1 N N N 16.551 3.338  27.875 -4.250 -2.043 0.051  H28 5MO 59 
5MO H20 H20 H 0 1 N N N 14.843 2.118  32.349 -8.878 0.079  -0.130 H20 5MO 60 
5MO H29 H29 H 0 1 N N N 14.674 3.195  30.322 -7.303 -1.509 -0.910 H29 5MO 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 
5MO C   N   SING N N 1  
5MO N   C1  SING N N 2  
5MO N   C4  SING N N 3  
5MO C1  C2  SING N N 4  
5MO C4  C3  SING N N 5  
5MO C2  N1  SING N N 6  
5MO C3  N1  SING N N 7  
5MO C13 C12 SING N N 8  
5MO C11 C12 DOUB Y N 9  
5MO C11 C10 SING Y N 10 
5MO N1  C5  SING N N 11 
5MO C12 C14 SING Y N 12 
5MO C10 C9  DOUB Y N 13 
5MO C14 C8  DOUB Y N 14 
5MO C9  C8  SING Y N 15 
5MO C8  C7  SING N N 16 
5MO N2  C7  SING N N 17 
5MO N2  C6  SING N N 18 
5MO C5  C18 DOUB Y N 19 
5MO C5  C6  SING Y N 20 
5MO C7  O   DOUB N N 21 
5MO C18 C17 SING Y N 22 
5MO C6  C15 DOUB Y N 23 
5MO C17 C16 DOUB Y N 24 
5MO C15 C16 SING Y N 25 
5MO C16 C19 SING N N 26 
5MO C19 C20 DOUB Y N 27 
5MO C19 C26 SING Y N 28 
5MO C20 C21 SING Y N 29 
5MO C26 C25 DOUB Y N 30 
5MO C21 C22 DOUB Y N 31 
5MO C21 C24 SING N N 32 
5MO C25 C22 SING Y N 33 
5MO C22 O1  SING N N 34 
5MO C24 C23 SING N N 35 
5MO O1  C23 SING N N 36 
5MO C4  H1  SING N N 37 
5MO C4  H2  SING N N 38 
5MO N2  H3  SING N N 39 
5MO C9  H4  SING N N 40 
5MO C10 H5  SING N N 41 
5MO C11 H6  SING N N 42 
5MO C13 H7  SING N N 43 
5MO C13 H8  SING N N 44 
5MO C13 H9  SING N N 45 
5MO C14 H10 SING N N 46 
5MO C15 H11 SING N N 47 
5MO C17 H12 SING N N 48 
5MO C18 H13 SING N N 49 
5MO C2  H14 SING N N 50 
5MO C2  H15 SING N N 51 
5MO C1  H16 SING N N 52 
5MO C1  H17 SING N N 53 
5MO C3  H18 SING N N 54 
5MO C3  H19 SING N N 55 
5MO C   H21 SING N N 56 
5MO C   H22 SING N N 57 
5MO C   H23 SING N N 58 
5MO C26 H24 SING N N 59 
5MO C25 H25 SING N N 60 
5MO C23 H26 SING N N 61 
5MO C24 H27 SING N N 62 
5MO C20 H28 SING N N 63 
5MO C23 H20 SING N N 64 
5MO C24 H29 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 
5MO SMILES           ACDLabs              12.01 "C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C"                                                                                                          
5MO InChI            InChI                1.03  "InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)" 
5MO InChIKey         InChI                1.03  WRSHTQDXMYHGIL-UHFFFAOYSA-N                                                                                                                                      
5MO SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4"                                                                                                            
5MO SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4"                                                                                                            
5MO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5"                                                                                                          
5MO SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5"                                                                                                          
# 
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 
5MO "SYSTEMATIC NAME" ACDLabs              12.01 "N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide"     
5MO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-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 
5MO "Create component"   2015-10-22 RCSB 
5MO "Initial release"    2015-11-04 RCSB 
5MO "Other modification" 2016-02-12 RCSB 
# 
