data_29M # _chem_comp.id 29M _chem_comp.name "N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-12 _chem_comp.pdbx_modified_date 2014-11-28 _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 509.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29M _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 4MDD _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 29M C C C 0 1 Y N N -6.152 -15.451 43.471 -3.129 1.312 1.324 C 29M 1 29M F F F 0 1 N N N -13.152 -16.241 39.552 4.204 4.522 0.216 F 29M 2 29M N N N 0 1 Y N N -8.535 -18.087 45.391 -0.783 -1.317 -0.841 N 29M 3 29M O O O 0 1 N N N -12.042 -16.391 44.193 0.570 2.643 -2.188 O 29M 4 29M S S S 0 1 N N N -4.736 -18.807 46.545 -5.275 -2.041 -0.523 S 29M 5 29M C1 C1 C 0 1 Y N N -5.638 -15.994 44.638 -3.738 0.120 0.959 C1 29M 6 29M N1 N1 N 0 1 N N N -10.448 -20.380 45.319 2.579 -1.627 -0.631 N1 29M 7 29M O1 O1 O 0 1 N N N -4.430 -19.204 47.905 -5.917 -1.481 0.615 O1 29M 8 29M C2 C2 C 0 1 Y N N -6.348 -16.927 45.368 -3.044 -0.831 0.232 C2 29M 9 29M N2 N2 N 0 1 N N N -5.864 -17.507 46.595 -3.666 -2.029 -0.132 N2 29M 10 29M O2 O2 O 0 1 N N N -5.166 -19.864 45.644 -5.529 -3.381 -0.921 O2 29M 11 29M C3 C3 C 0 1 Y N N -7.600 -17.240 44.880 -1.718 -0.588 -0.136 C3 29M 12 29M C4 C4 C 0 1 Y N N -9.656 -18.124 44.615 0.388 -0.620 -0.928 C4 29M 13 29M C5 C5 C 0 1 Y N N -9.448 -17.254 43.562 0.259 0.570 -0.292 C5 29M 14 29M C6 C6 C 0 1 Y N N -8.149 -16.704 43.730 -1.112 0.621 0.239 C6 29M 15 29M C7 C7 C 0 1 Y N N -7.407 -15.785 43.011 -1.833 1.566 0.972 C7 29M 16 29M C8 C8 C 0 1 Y N N -10.428 -16.973 42.531 1.299 1.618 -0.157 C8 29M 17 29M C9 C9 C 0 1 Y N N -10.056 -17.124 41.206 2.171 1.602 0.930 C9 29M 18 29M C10 C10 C 0 1 Y N N -10.973 -16.873 40.202 3.142 2.576 1.049 C10 29M 19 29M C11 C11 C 0 1 Y N N -12.256 -16.471 40.528 3.252 3.571 0.092 C11 29M 20 29M C12 C12 C 0 1 Y N N -12.640 -16.301 41.843 2.390 3.595 -0.992 C12 29M 21 29M C13 C13 C 0 1 Y N N -11.716 -16.552 42.844 1.413 2.624 -1.122 C13 29M 22 29M C14 C14 C 0 1 N N N -13.340 -15.834 44.404 0.745 3.700 -3.134 C14 29M 23 29M C15 C15 C 0 1 N N N -10.798 -18.983 44.992 1.635 -1.100 -1.625 C15 29M 24 29M C16 C16 C 0 1 N N N -11.588 -21.083 45.962 2.048 -2.837 0.011 C16 29M 25 29M C17 C17 C 0 1 N N N -9.909 -21.124 44.153 3.892 -1.885 -1.237 C17 29M 26 29M C18 C18 C 0 1 Y N N -9.042 -22.287 44.519 4.895 -2.186 -0.153 C18 29M 27 29M C19 C19 C 0 1 Y N N -8.407 -22.372 45.749 5.090 -3.489 0.266 C19 29M 28 29M C20 C20 C 0 1 Y N N -7.607 -23.456 46.054 6.010 -3.765 1.260 C20 29M 29 29M C21 C21 C 0 1 Y N N -7.427 -24.455 45.122 6.736 -2.738 1.835 C21 29M 30 29M C22 C22 C 0 1 Y N N -8.057 -24.380 43.896 6.541 -1.435 1.416 C22 29M 31 29M C23 C23 C 0 1 Y N N -8.874 -23.306 43.602 5.624 -1.160 0.418 C23 29M 32 29M C24 C24 C 0 1 N N N -3.379 -17.966 45.798 -5.404 -0.920 -1.943 C24 29M 33 29M C25 C25 C 0 1 N N N -5.422 -14.443 42.644 -3.904 2.338 2.109 C25 29M 34 29M C26 C26 C 0 1 N N N -4.173 -14.999 42.009 -5.130 2.776 1.306 C26 29M 35 29M C27 C27 C 0 1 N N N -5.145 -13.189 43.435 -4.356 1.728 3.438 C27 29M 36 29M H1 H1 H 0 1 N N N -8.415 -18.616 46.231 -0.936 -2.197 -1.220 H1 29M 37 29M H2 H2 H 0 1 N N N -4.664 -15.682 44.983 -4.763 -0.067 1.245 H2 29M 38 29M H4 H4 H 0 1 N N N -5.431 -16.769 47.113 -3.155 -2.854 -0.155 H4 29M 39 29M H5 H5 H 0 1 N N N -7.802 -15.339 42.110 -1.367 2.497 1.260 H5 29M 40 29M H6 H6 H 0 1 N N N -9.053 -17.437 40.957 2.087 0.827 1.678 H6 29M 41 29M H7 H7 H 0 1 N N N -10.689 -16.990 39.167 3.817 2.562 1.892 H7 29M 42 29M H8 H8 H 0 1 N N N -13.642 -15.979 42.087 2.480 4.373 -1.735 H8 29M 43 29M H9 H9 H 0 1 N N N -13.527 -15.737 45.484 1.749 3.648 -3.555 H9 29M 44 29M H10 H10 H 0 1 N N N -13.394 -14.842 43.932 0.010 3.598 -3.933 H10 29M 45 29M H11 H11 H 0 1 N N N -14.099 -16.494 43.959 0.609 4.660 -2.636 H11 29M 46 29M H12 H12 H 0 1 N N N -11.283 -18.538 45.873 2.095 -0.270 -2.159 H12 29M 47 29M H13 H13 H 0 1 N N N -11.507 -18.997 44.151 1.375 -1.888 -2.332 H13 29M 48 29M H14 H14 H 0 1 N N N -11.949 -20.492 46.817 1.874 -3.602 -0.745 H14 29M 49 29M H15 H15 H 0 1 N N N -12.402 -21.206 45.232 2.767 -3.206 0.742 H15 29M 50 29M H16 H16 H 0 1 N N N -11.258 -22.072 46.313 1.109 -2.601 0.512 H16 29M 51 29M H17 H17 H 0 1 N N N -9.314 -20.428 43.544 3.819 -2.738 -1.912 H17 29M 52 29M H18 H18 H 0 1 N N N -10.757 -21.498 43.560 4.213 -1.006 -1.795 H18 29M 53 29M H19 H19 H 0 1 N N N -8.539 -21.583 46.475 4.523 -4.291 -0.183 H19 29M 54 29M H20 H20 H 0 1 N N N -7.125 -23.520 47.018 6.163 -4.783 1.587 H20 29M 55 29M H21 H21 H 0 1 N N N -6.792 -25.298 45.351 7.454 -2.954 2.612 H21 29M 56 29M H22 H22 H 0 1 N N N -7.911 -25.162 43.166 7.107 -0.633 1.865 H22 29M 57 29M H23 H23 H 0 1 N N N -9.384 -23.263 42.651 5.472 -0.142 0.091 H23 29M 58 29M H24 H24 H 0 1 N N N -3.036 -17.160 46.463 -4.784 -1.293 -2.758 H24 29M 59 29M H25 H25 H 0 1 N N N -2.556 -18.676 45.628 -6.442 -0.866 -2.271 H25 29M 60 29M H26 H26 H 0 1 N N N -3.698 -17.537 44.837 -5.063 0.074 -1.653 H26 29M 61 29M H27 H27 H 0 1 N N N -6.095 -14.157 41.822 -3.269 3.203 2.304 H27 29M 62 29M H28 H28 H 0 1 N N N -4.422 -15.910 41.445 -5.691 3.518 1.874 H28 29M 63 29M H29 H29 H 0 1 N N N -3.744 -14.250 41.326 -4.807 3.211 0.360 H29 29M 64 29M H30 H30 H 0 1 N N N -3.441 -15.242 42.793 -5.765 1.912 1.111 H30 29M 65 29M H31 H31 H 0 1 N N N -6.082 -12.820 43.879 -3.483 1.416 4.010 H31 29M 66 29M H32 H32 H 0 1 N N N -4.424 -13.412 44.235 -4.917 2.470 4.006 H32 29M 67 29M H33 H33 H 0 1 N N N -4.727 -12.420 42.769 -4.991 0.864 3.243 H33 29M 68 # 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 29M F C11 SING N N 1 29M C10 C11 DOUB Y N 2 29M C10 C9 SING Y N 3 29M C11 C12 SING Y N 4 29M C9 C8 DOUB Y N 5 29M C12 C13 DOUB Y N 6 29M C26 C25 SING N N 7 29M C8 C13 SING Y N 8 29M C8 C5 SING N N 9 29M C25 C27 SING N N 10 29M C25 C SING N N 11 29M C13 O SING N N 12 29M C7 C DOUB Y N 13 29M C7 C6 SING Y N 14 29M C C1 SING Y N 15 29M C5 C6 SING Y N 16 29M C5 C4 DOUB Y N 17 29M C23 C22 DOUB Y N 18 29M C23 C18 SING Y N 19 29M C6 C3 DOUB Y N 20 29M C22 C21 SING Y N 21 29M C17 C18 SING N N 22 29M C17 N1 SING N N 23 29M O C14 SING N N 24 29M C18 C19 DOUB Y N 25 29M C4 C15 SING N N 26 29M C4 N SING Y N 27 29M C1 C2 DOUB Y N 28 29M C3 C2 SING Y N 29 29M C3 N SING Y N 30 29M C15 N1 SING N N 31 29M C21 C20 DOUB Y N 32 29M N1 C16 SING N N 33 29M C2 N2 SING N N 34 29M O2 S DOUB N N 35 29M C19 C20 SING Y N 36 29M C24 S SING N N 37 29M S N2 SING N N 38 29M S O1 DOUB N N 39 29M N H1 SING N N 40 29M C1 H2 SING N N 41 29M N2 H4 SING N N 42 29M C7 H5 SING N N 43 29M C9 H6 SING N N 44 29M C10 H7 SING N N 45 29M C12 H8 SING N N 46 29M C14 H9 SING N N 47 29M C14 H10 SING N N 48 29M C14 H11 SING N N 49 29M C15 H12 SING N N 50 29M C15 H13 SING N N 51 29M C16 H14 SING N N 52 29M C16 H15 SING N N 53 29M C16 H16 SING N N 54 29M C17 H17 SING N N 55 29M C17 H18 SING N N 56 29M C19 H19 SING N N 57 29M C20 H20 SING N N 58 29M C21 H21 SING N N 59 29M C22 H22 SING N N 60 29M C23 H23 SING N N 61 29M C24 H24 SING N N 62 29M C24 H25 SING N N 63 29M C24 H26 SING N N 64 29M C25 H27 SING N N 65 29M C26 H28 SING N N 66 29M C26 H29 SING N N 67 29M C26 H30 SING N N 68 29M C27 H31 SING N N 69 29M C27 H32 SING N N 70 29M C27 H33 SING N N 71 # 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 29M SMILES ACDLabs 12.01 "O=S(=O)(Nc1cc(cc2c1nc(c2c3ccc(F)cc3OC)CN(Cc4ccccc4)C)C(C)C)C" 29M InChI InChI 1.03 "InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3" 29M InChIKey InChI 1.03 MFAGIEMFDDDLMT-UHFFFAOYSA-N 29M SMILES_CANONICAL CACTVS 3.385 "COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C" 29M SMILES CACTVS 3.385 "COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C" 29M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc2c(c([nH]c2c(c1)NS(=O)(=O)C)CN(C)Cc3ccccc3)c4ccc(cc4OC)F" 29M SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc2c(c([nH]c2c(c1)NS(=O)(=O)C)CN(C)Cc3ccccc3)c4ccc(cc4OC)F" # 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 29M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide" 29M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(4-fluoranyl-2-methoxy-phenyl)-2-[[methyl-(phenylmethyl)amino]methyl]-5-propan-2-yl-1H-indol-7-yl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 29M "Create component" 2013-09-12 RCSB 29M "Initial release" 2014-12-03 RCSB #