data_RM8
# 
_chem_comp.id                                    RM8 
_chem_comp.name                                  "2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-20 
_chem_comp.pdbx_modified_date                    2011-08-19 
_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                        306.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RM8 
_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        3RM8 
_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 
RM8 C1   C1   C 0 1 N N N -3.304 48.683 65.695 -2.715 3.092  1.063  C1   RM8 1  
RM8 N1   N1   N 0 1 Y N N -2.492 51.031 65.459 -4.031 0.922  1.329  N1   RM8 2  
RM8 C2   C2   C 0 1 Y N N -2.944 50.012 66.263 -3.078 1.675  0.699  C2   RM8 3  
RM8 N2   N2   N 0 1 N N N -2.315 48.936 69.523 -0.114 1.115  -0.642 N2   RM8 4  
RM8 C3   C3   C 0 1 Y N N -2.963 50.483 67.568 -2.514 0.966  -0.292 C3   RM8 5  
RM8 N3   N3   N 0 1 N N N 0.192  47.788 70.198 2.512  0.015  -0.648 N3   RM8 6  
RM8 C4   C4   C 0 1 Y N N -2.504 51.842 67.536 -3.159 -0.349 -0.297 C4   RM8 7  
RM8 N4   N4   N 0 1 Y N N 1.934  47.458 71.835 4.560  0.691  0.276  N4   RM8 8  
RM8 C5   C5   C 0 1 Y N N -2.313 52.842 68.519 -3.010 -1.500 -1.073 C5   RM8 9  
RM8 C6   C6   C 0 1 Y N N -1.840 54.108 68.138 -3.785 -2.596 -0.818 C6   RM8 10 
RM8 C7   C7   C 0 1 Y N N -1.564 54.391 66.799 -4.720 -2.574 0.207  C7   RM8 11 
RM8 C8   C8   C 0 1 Y N N -1.747 53.417 65.808 -4.884 -1.449 0.986  C8   RM8 12 
RM8 C9   C9   C 0 1 Y N N -2.222 52.154 66.204 -4.105 -0.322 0.744  C9   RM8 13 
RM8 C10  C10  C 0 1 N N N -3.384 49.730 68.788 -1.425 1.435  -1.222 C10  RM8 14 
RM8 C11  C11  C 0 1 N N N -1.204 49.814 70.076 0.968  1.761  -1.398 C11  RM8 15 
RM8 C12  C12  C 0 1 N N N -0.274 48.973 70.941 2.307  1.469  -0.717 C12  RM8 16 
RM8 C13  C13  C 0 1 N N N -0.846 46.922 69.611 1.430  -0.631 0.107  C13  RM8 17 
RM8 C14  C14  C 0 1 N N N -1.796 47.742 68.743 0.090  -0.339 -0.574 C14  RM8 18 
RM8 C15  C15  C 0 1 Y N N 1.434  47.236 70.577 3.752  -0.288 -0.100 C15  RM8 19 
RM8 C16  C16  C 0 1 Y N N 2.181  46.450 69.679 4.134  -1.618 0.051  C16  RM8 20 
RM8 C17  C17  C 0 1 Y N N 3.408  45.910 70.075 5.371  -1.905 0.598  C17  RM8 21 
RM8 C18  C18  C 0 1 Y N N 3.902  46.149 71.349 6.189  -0.848 0.979  C18  RM8 22 
RM8 C19  C19  C 0 1 Y N N 3.130  46.926 72.190 5.746  0.447  0.801  C19  RM8 23 
RM8 H1   H1   H 0 1 N N N -2.416 48.033 65.690 -1.917 3.083  1.806  H1   RM8 24 
RM8 H1A  H1A  H 0 1 N N N -4.092 48.223 66.310 -2.377 3.621  0.172  H1A  RM8 25 
RM8 H1B  H1B  H 0 1 N N N -3.670 48.811 64.666 -3.589 3.596  1.475  H1B  RM8 26 
RM8 HN1  HN1  H 0 1 N N N -2.376 50.964 64.468 -4.570 1.218  2.078  HN1  RM8 27 
RM8 H5   H5   H 0 1 N N N -2.530 52.633 69.556 -2.284 -1.524 -1.873 H5   RM8 28 
RM8 H6   H6   H 0 1 N N N -1.688 54.870 68.888 -3.670 -3.485 -1.419 H6   RM8 29 
RM8 H7   H7   H 0 1 N N N -1.205 55.372 66.524 -5.326 -3.448 0.396  H7   RM8 30 
RM8 H8   H8   H 0 1 N N N -1.530 53.630 64.772 -5.615 -1.442 1.781  H8   RM8 31 
RM8 H10  H10  H 0 1 N N N -4.155 49.012 68.471 -1.507 2.513  -1.363 H10  RM8 32 
RM8 H10A H10A H 0 0 N N N -3.780 50.469 69.500 -1.529 0.933  -2.185 H10A RM8 33 
RM8 H11  H11  H 0 1 N N N -0.634 50.252 69.243 0.984  1.370  -2.415 H11  RM8 34 
RM8 H11A H11A H 0 0 N N N -1.642 50.619 70.684 0.800  2.838  -1.424 H11A RM8 35 
RM8 H12  H12  H 0 1 N N N -0.817 48.644 71.840 2.300  1.883  0.291  H12  RM8 36 
RM8 H12A H12A H 0 0 N N N 0.595  49.581 71.232 3.114  1.923  -1.292 H12A RM8 37 
RM8 H13  H13  H 0 1 N N N -0.365 46.152 68.991 1.597  -1.708 0.133  H13  RM8 38 
RM8 H13A H13A H 0 0 N N N -1.418 46.445 70.420 1.413  -0.241 1.125  H13A RM8 39 
RM8 H14  H14  H 0 1 N N N -2.644 47.112 68.437 -0.716 -0.793 0.001  H14  RM8 40 
RM8 H14A H14A H 0 0 N N N -1.258 48.097 67.851 0.097  -0.753 -1.582 H14A RM8 41 
RM8 H16  H16  H 0 1 N N N 1.806  46.264 68.683 3.473  -2.415 -0.256 H16  RM8 42 
RM8 H17  H17  H 0 1 N N N 3.975  45.303 69.385 5.694  -2.927 0.727  H17  RM8 43 
RM8 H18  H18  H 0 1 N N N 4.851  45.744 71.670 7.160  -1.039 1.410  H18  RM8 44 
RM8 H19  H19  H 0 1 N N N 3.499  47.121 73.186 6.379  1.271  1.096  H19  RM8 45 
# 
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 
RM8 C1  C2   SING N N 1  
RM8 N1  C2   SING Y N 2  
RM8 N1  C9   SING Y N 3  
RM8 C2  C3   DOUB Y N 4  
RM8 N2  C10  SING N N 5  
RM8 N2  C11  SING N N 6  
RM8 N2  C14  SING N N 7  
RM8 C3  C4   SING Y N 8  
RM8 C3  C10  SING N N 9  
RM8 N3  C12  SING N N 10 
RM8 N3  C13  SING N N 11 
RM8 N3  C15  SING N N 12 
RM8 C4  C5   DOUB Y N 13 
RM8 C4  C9   SING Y N 14 
RM8 N4  C15  DOUB Y N 15 
RM8 N4  C19  SING Y N 16 
RM8 C5  C6   SING Y N 17 
RM8 C6  C7   DOUB Y N 18 
RM8 C7  C8   SING Y N 19 
RM8 C8  C9   DOUB Y N 20 
RM8 C11 C12  SING N N 21 
RM8 C13 C14  SING N N 22 
RM8 C15 C16  SING Y N 23 
RM8 C16 C17  DOUB Y N 24 
RM8 C17 C18  SING Y N 25 
RM8 C18 C19  DOUB Y N 26 
RM8 C1  H1   SING N N 27 
RM8 C1  H1A  SING N N 28 
RM8 C1  H1B  SING N N 29 
RM8 N1  HN1  SING N N 30 
RM8 C5  H5   SING N N 31 
RM8 C6  H6   SING N N 32 
RM8 C7  H7   SING N N 33 
RM8 C8  H8   SING N N 34 
RM8 C10 H10  SING N N 35 
RM8 C10 H10A SING N N 36 
RM8 C11 H11  SING N N 37 
RM8 C11 H11A SING N N 38 
RM8 C12 H12  SING N N 39 
RM8 C12 H12A SING N N 40 
RM8 C13 H13  SING N N 41 
RM8 C13 H13A SING N N 42 
RM8 C14 H14  SING N N 43 
RM8 C14 H14A SING N N 44 
RM8 C16 H16  SING N N 45 
RM8 C17 H17  SING N N 46 
RM8 C18 H18  SING N N 47 
RM8 C19 H19  SING N N 48 
# 
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 
RM8 SMILES           ACDLabs              12.01 "n1ccccc1N4CCN(Cc2c(nc3ccccc23)C)CC4"                                                                             
RM8 InChI            InChI                1.03  "InChI=1S/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3" 
RM8 InChIKey         InChI                1.03  ZAXKSLQZANTESC-UHFFFAOYSA-N                                                                                       
RM8 SMILES_CANONICAL CACTVS               3.370 "Cc1[nH]c2ccccc2c1CN3CCN(CC3)c4ccccn4"                                                                            
RM8 SMILES           CACTVS               3.370 "Cc1[nH]c2ccccc2c1CN3CCN(CC3)c4ccccn4"                                                                            
RM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c2ccccc2[nH]1)CN3CCN(CC3)c4ccccn4"                                                                          
RM8 SMILES           "OpenEye OEToolkits" 1.7.2 "Cc1c(c2ccccc2[nH]1)CN3CCN(CC3)c4ccccn4"                                                                          
# 
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 
RM8 "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-indole" 
RM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-methyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RM8 "Create component" 2011-07-20 RCSB 
# 
