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 #