data_5MN
# 
_chem_comp.id                                    5MN 
_chem_comp.name                                  "~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 N4 O" 
_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                    2015-10-30 
_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                        424.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5MN 
_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        5EAM 
_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 
5MN C4  C1  C 0 1 N N N 0.940  -8.932  -38.749 3.560  3.721  1.135  C4  5MN 1  
5MN C5  C2  C 0 1 Y N N 0.596  -9.749  -35.078 0.603  1.799  0.013  C5  5MN 2  
5MN C6  C3  C 0 1 Y N N -0.446 -10.372 -34.364 0.433  0.417  0.120  C6  5MN 3  
5MN N1  N1  N 0 1 N N N 0.331  -9.224  -36.400 1.890  2.345  -0.011 N1  5MN 4  
5MN C7  C4  C 0 1 N N N -2.938 -10.127 -34.469 1.461  -1.709 -0.181 C7  5MN 5  
5MN C8  C5  C 0 1 Y N N -4.104 -10.816 -35.112 2.602  -2.626 0.026  C8  5MN 6  
5MN N2  N2  N 0 1 N N N -1.715 -10.354 -34.995 1.551  -0.422 0.209  N2  5MN 7  
5MN C9  C6  C 0 1 Y N N -5.274 -10.064 -35.272 3.774  -2.162 0.627  C9  5MN 8  
5MN C10 C7  C 0 1 Y N N -6.388 -10.625 -35.870 4.834  -3.023 0.817  C10 5MN 9  
5MN C11 C8  C 0 1 Y N N -6.354 -11.945 -36.294 4.739  -4.344 0.415  C11 5MN 10 
5MN C12 C9  C 0 1 Y N N -5.210 -12.724 -36.135 3.580  -4.809 -0.181 C12 5MN 11 
5MN N3  N3  N 0 1 Y N N 1.981  -11.825 -27.006 -7.221 -1.220 0.096  N3  5MN 12 
5MN C13 C10 C 0 1 N N N -5.200 -14.176 -36.545 3.484  -6.249 -0.615 C13 5MN 13 
5MN C14 C11 C 0 1 Y N N -4.086 -12.139 -35.550 2.509  -3.960 -0.372 C14 5MN 14 
5MN C15 C12 C 0 1 Y N N -0.231 -10.709 -33.025 -0.841 -0.122 0.138  C15 5MN 15 
5MN O   O1  O 0 1 N N N -3.110 -9.292  -33.594 0.442  -2.115 -0.704 O   5MN 16 
5MN C16 C13 C 0 1 Y N N 0.998  -10.480 -32.394 -1.951 0.716  0.049  C16 5MN 17 
5MN C17 C14 C 0 1 Y N N 2.014  -9.883  -33.135 -1.776 2.094  -0.058 C17 5MN 18 
5MN C18 C15 C 0 1 Y N N 1.825  -9.526  -34.457 -0.504 2.630  -0.075 C18 5MN 19 
5MN C2  C16 C 0 1 N N N -0.650 -8.140  -36.540 2.128  3.080  -1.261 C2  5MN 20 
5MN C1  C17 C 0 1 N N N -1.154 -8.077  -37.978 3.569  3.593  -1.283 C1  5MN 21 
5MN C3  C18 C 0 1 N N N 1.449  -9.001  -37.318 2.118  3.208  1.156  C3  5MN 22 
5MN N   N4  N 0 1 N N N -0.046 -7.862  -38.904 3.797  4.457  -0.115 N   5MN 23 
5MN C   C19 C 0 1 N N N -0.525 -7.798  -40.277 5.149  5.030  -0.140 C   5MN 24 
5MN C19 C20 C 0 1 Y N N 1.219  -10.893 -30.975 -3.319 0.141  0.067  C19 5MN 25 
5MN C26 C21 C 0 1 Y N N 0.352  -11.799 -30.345 -3.493 -1.242 0.173  C26 5MN 26 
5MN C25 C22 C 0 1 Y N N 0.536  -12.192 -29.027 -4.745 -1.788 0.191  C25 5MN 27 
5MN C22 C23 C 0 1 Y N N 1.602  -11.657 -28.316 -5.867 -0.969 0.103  C22 5MN 28 
5MN C23 C24 C 0 1 Y N N 3.096  -11.062 -26.763 -7.912 -0.045 -0.012 C23 5MN 29 
5MN C24 C25 C 0 1 Y N N 3.451  -10.394 -27.890 -7.055 0.987  -0.070 C24 5MN 30 
5MN C21 C26 C 0 1 Y N N 2.503  -10.753 -28.907 -5.704 0.425  -0.004 C21 5MN 31 
5MN C20 C27 C 0 1 Y N N 2.300  -10.385 -30.243 -4.424 0.977  -0.022 C20 5MN 32 
5MN H1  H1  H 0 1 N N N 0.473  -9.893  -39.011 3.723  4.385  1.984  H1  5MN 33 
5MN H2  H2  H 0 1 N N N 1.788  -8.740  -39.423 4.247  2.877  1.196  H2  5MN 34 
5MN H3  H3  H 0 1 N N N -1.703 -10.537 -35.978 2.391  -0.077 0.553  H3  5MN 35 
5MN H4  H4  H 0 1 N N N -5.307 -9.041  -34.927 3.850  -1.132 0.941  H4  5MN 36 
5MN H5  H5  H 0 1 N N N -7.283 -10.036 -36.007 5.742  -2.666 1.282  H5  5MN 37 
5MN H6  H6  H 0 1 N N N -7.230 -12.377 -36.756 5.574  -5.012 0.562  H6  5MN 38 
5MN H7  H7  H 0 1 N N N 1.519  -12.409 -26.338 -7.625 -2.101 0.154  H7  5MN 39 
5MN H8  H8  H 0 1 N N N -4.865 -14.260 -37.589 3.089  -6.851 0.203  H8  5MN 40 
5MN H9  H9  H 0 1 N N N -4.513 -14.736 -35.893 2.820  -6.325 -1.476 H9  5MN 41 
5MN H10 H10 H 0 1 N N N -6.215 -14.590 -36.451 4.475  -6.613 -0.888 H10 5MN 42 
5MN H11 H11 H 0 1 N N N -3.185 -12.723 -35.434 1.605  -4.325 -0.836 H11 5MN 43 
5MN H12 H12 H 0 1 N N N -1.035 -11.159 -32.461 -0.975 -1.191 0.220  H12 5MN 44 
5MN H13 H13 H 0 1 N N N 2.969  -9.695  -32.668 -2.636 2.744  -0.127 H13 5MN 45 
5MN H14 H14 H 0 1 N N N 2.633  -9.072  -35.012 -0.371 3.699  -0.158 H14 5MN 46 
5MN H15 H15 H 0 1 N N N -0.176 -7.183  -36.278 1.965  2.416  -2.110 H15 5MN 47 
5MN H16 H16 H 0 1 N N N -1.498 -8.326  -35.864 1.440  3.924  -1.322 H16 5MN 48 
5MN H17 H17 H 0 1 N N N -1.871 -7.248  -38.074 4.256  2.747  -1.249 H17 5MN 49 
5MN H18 H18 H 0 1 N N N -1.654 -9.024  -38.227 3.739  4.163  -2.196 H18 5MN 50 
5MN H19 H19 H 0 1 N N N 2.167  -9.829  -37.226 1.949  2.638  2.069  H19 5MN 51 
5MN H20 H20 H 0 1 N N N 1.947  -8.054  -37.062 1.431  4.054  1.122  H20 5MN 52 
5MN H22 H22 H 0 1 N N N -1.264 -6.988  -40.371 5.885  4.229  -0.061 H22 5MN 53 
5MN H23 H23 H 0 1 N N N 0.321  -7.602  -40.952 5.298  5.569  -1.076 H23 5MN 54 
5MN H24 H24 H 0 1 N N N -0.994 -8.756  -40.546 5.268  5.717  0.697  H24 5MN 55 
5MN H25 H25 H 0 1 N N N -0.482 -12.202 -30.901 -2.629 -1.886 0.242  H25 5MN 56 
5MN H26 H26 H 0 1 N N N -0.136 -12.899 -28.564 -4.864 -2.858 0.273  H26 5MN 57 
5MN H27 H27 H 0 1 N N N 3.613  -11.002 -25.817 -8.988 0.041  -0.045 H27 5MN 58 
5MN H28 H28 H 0 1 N N N 4.288  -9.720  -28.001 -7.313 2.032  -0.157 H28 5MN 59 
5MN H29 H29 H 0 1 N N N 2.987  -9.699  -30.716 -4.293 2.046  -0.103 H29 5MN 60 
# 
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 
5MN C   N   SING N N 1  
5MN N   C4  SING N N 2  
5MN N   C1  SING N N 3  
5MN C4  C3  SING N N 4  
5MN C1  C2  SING N N 5  
5MN C3  N1  SING N N 6  
5MN C13 C12 SING N N 7  
5MN C2  N1  SING N N 8  
5MN N1  C5  SING N N 9  
5MN C11 C12 DOUB Y N 10 
5MN C11 C10 SING Y N 11 
5MN C12 C14 SING Y N 12 
5MN C10 C9  DOUB Y N 13 
5MN C14 C8  DOUB Y N 14 
5MN C9  C8  SING Y N 15 
5MN C8  C7  SING N N 16 
5MN C5  C18 DOUB Y N 17 
5MN C5  C6  SING Y N 18 
5MN N2  C7  SING N N 19 
5MN N2  C6  SING N N 20 
5MN C7  O   DOUB N N 21 
5MN C18 C17 SING Y N 22 
5MN C6  C15 DOUB Y N 23 
5MN C17 C16 DOUB Y N 24 
5MN C15 C16 SING Y N 25 
5MN C16 C19 SING N N 26 
5MN C19 C26 DOUB Y N 27 
5MN C19 C20 SING Y N 28 
5MN C26 C25 SING Y N 29 
5MN C20 C21 DOUB Y N 30 
5MN C25 C22 DOUB Y N 31 
5MN C21 C22 SING Y N 32 
5MN C21 C24 SING Y N 33 
5MN C22 N3  SING Y N 34 
5MN C24 C23 DOUB Y N 35 
5MN N3  C23 SING Y N 36 
5MN C4  H1  SING N N 37 
5MN C4  H2  SING N N 38 
5MN N2  H3  SING N N 39 
5MN C9  H4  SING N N 40 
5MN C10 H5  SING N N 41 
5MN C11 H6  SING N N 42 
5MN N3  H7  SING N N 43 
5MN C13 H8  SING N N 44 
5MN C13 H9  SING N N 45 
5MN C13 H10 SING N N 46 
5MN C14 H11 SING N N 47 
5MN C15 H12 SING N N 48 
5MN C17 H13 SING N N 49 
5MN C18 H14 SING N N 50 
5MN C2  H15 SING N N 51 
5MN C2  H16 SING N N 52 
5MN C1  H17 SING N N 53 
5MN C1  H18 SING N N 54 
5MN C3  H19 SING N N 55 
5MN C3  H20 SING N N 56 
5MN C   H22 SING N N 57 
5MN C   H23 SING N N 58 
5MN C   H24 SING N N 59 
5MN C26 H25 SING N N 60 
5MN C25 H26 SING N N 61 
5MN C23 H27 SING N N 62 
5MN C24 H28 SING N N 63 
5MN C20 H29 SING N N 64 
# 
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 
5MN InChI            InChI                1.03  "InChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)27(32)29-25-18-21(20-6-8-24-22(17-20)10-11-28-24)7-9-26(25)31-14-12-30(2)13-15-31/h3-11,16-18,28H,12-15H2,1-2H3,(H,29,32)" 
5MN InChIKey         InChI                1.03  JXGJIPHOKSHSAC-UHFFFAOYSA-N                                                                                                                                         
5MN SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4"                                                                                                            
5MN SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5[nH]ccc5c4"                                                                                                            
5MN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)cc[nH]5"                                                                                                          
5MN SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)cc[nH]5"                                                                                                          
# 
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 
5MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-(1~{H}-indol-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 
5MN "Create component" 2015-10-22 RCSB 
5MN "Initial release"  2015-11-04 RCSB 
# 
