data_849 # _chem_comp.id 849 _chem_comp.name "2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 381.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 849 _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 2Y1W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 849 C1 C1 C 0 1 Y N N 47.681 -28.147 -25.173 -0.195 -0.872 0.646 C1 849 1 849 C2 C2 C 0 1 Y N N 48.256 -26.840 -25.360 -1.387 -0.419 0.156 C2 849 2 849 C3 C3 C 0 1 Y N N 48.101 -25.844 -24.347 -1.433 0.707 -0.655 C3 849 3 849 C4 C4 C 0 1 Y N N 47.406 -26.101 -23.165 -0.280 1.388 -0.979 C4 849 4 849 C5 C5 C 0 1 Y N N 46.965 -28.408 -23.958 0.988 -0.197 0.330 C5 849 5 849 C6 C6 C 0 1 Y N N 46.843 -27.385 -22.976 0.945 0.946 -0.492 C6 849 6 849 N7 N7 N 0 1 Y N N 46.137 -27.835 -21.901 2.238 1.400 -0.635 N7 849 7 849 C8 C8 C 0 1 Y N N 45.759 -29.191 -22.184 3.099 0.585 0.069 C8 849 8 849 C9 C9 C 0 1 Y N N 46.295 -29.534 -23.472 2.394 -0.404 0.674 C9 849 9 849 C10 C10 C 0 1 Y N N 44.980 -29.990 -21.282 4.564 0.761 0.150 C10 849 10 849 C11 C11 C 0 1 N N N 49.048 -26.498 -26.654 -2.661 -1.147 0.497 C11 849 11 849 C12 C12 C 0 1 N N N 48.940 -27.523 -27.864 -3.328 -1.640 -0.790 C12 849 12 849 C13 C13 C 0 1 N N N 49.961 -28.693 -27.891 -4.652 -2.326 -0.442 C13 849 13 849 N14 N14 N 0 1 N N N 51.398 -28.239 -27.575 -5.529 -1.375 0.252 N14 849 14 849 C15 C15 C 0 1 N N N 51.508 -27.430 -26.287 -4.930 -0.923 1.515 C15 849 15 849 C16 C16 C 0 1 N N N 50.571 -26.196 -26.333 -3.615 -0.196 1.225 C16 849 16 849 C17 C17 C 0 1 N N N 52.376 -29.426 -27.581 -5.858 -0.234 -0.613 C17 849 17 849 C18 C18 C 0 1 N N N 51.898 -30.610 -26.677 -6.960 0.602 0.042 C18 849 18 849 N19 N19 N 0 1 N N N 52.967 -31.620 -26.441 -7.288 1.743 -0.823 N19 849 19 849 C20 C20 C 0 1 N N N 52.893 -32.303 -25.116 -8.345 2.569 -0.225 C20 849 20 849 C21 C21 C 0 1 Y N N 45.363 -30.181 -19.885 5.420 -0.203 -0.399 C21 849 21 849 C22 C22 C 0 1 Y N N 44.532 -30.986 -19.032 6.792 -0.029 -0.319 C22 849 22 849 C23 C23 C 0 1 Y N N 43.358 -31.588 -19.522 7.313 1.091 0.302 C23 849 23 849 C24 C24 C 0 1 Y N N 42.979 -31.407 -20.863 6.471 2.045 0.846 C24 849 24 849 C25 C25 C 0 1 Y N N 43.769 -30.623 -21.738 5.102 1.889 0.769 C25 849 25 849 O26 O26 O 0 1 N N N 46.554 -29.568 -19.398 4.907 -1.303 -1.008 O26 849 26 849 C27 C27 C 0 1 N N N 46.955 -29.402 -18.003 5.841 -2.242 -1.545 C27 849 27 849 F28 F28 F 0 1 N N N 46.187 -30.728 -24.126 2.896 -1.391 1.449 F28 849 28 849 H1 H1 H 0 1 N N N 47.786 -28.911 -25.929 -0.167 -1.746 1.279 H1 849 29 849 H3 H3 H 0 1 N N N 48.533 -24.866 -24.501 -2.383 1.053 -1.035 H3 849 30 849 H11 H11 H 0 1 N N N 48.535 -25.596 -27.019 -2.433 -1.998 1.139 H11 849 31 849 H4 H4 H 0 1 N N N 47.300 -25.336 -22.410 -0.327 2.263 -1.611 H4 849 32 849 H7 H7 H 0 1 N N N 45.923 -27.319 -21.072 2.502 2.177 -1.152 H7 849 33 849 H25 H25 H 0 1 N N N 43.458 -30.497 -22.765 4.448 2.638 1.191 H25 849 34 849 H121 H121 H 0 0 N N N 47.937 -27.972 -27.817 -3.520 -0.794 -1.449 H121 849 35 849 H122 H122 H 0 0 N N N 49.154 -26.931 -28.766 -2.671 -2.351 -1.291 H122 849 36 849 H161 H161 H 0 0 N N N 50.947 -25.526 -27.120 -3.162 0.125 2.163 H161 849 37 849 H162 H162 H 0 0 N N N 50.587 -25.766 -25.321 -3.810 0.674 0.598 H162 849 38 849 H131 H131 H 0 0 N N N 49.658 -29.435 -27.137 -5.136 -2.666 -1.357 H131 849 39 849 H132 H132 H 0 0 N N N 49.960 -29.112 -28.908 -4.459 -3.181 0.206 H132 849 40 849 H151 H151 H 0 0 N N N 51.222 -28.067 -25.437 -5.616 -0.244 2.020 H151 849 41 849 H152 H152 H 0 0 N N N 52.546 -27.083 -26.174 -4.735 -1.785 2.153 H152 849 42 849 H171 H171 H 0 0 N N N 52.469 -29.794 -28.614 -4.970 0.383 -0.753 H171 849 43 849 H172 H172 H 0 0 N N N 53.336 -29.068 -27.181 -6.204 -0.598 -1.580 H172 849 44 849 H181 H181 H 0 0 N N N 51.586 -30.201 -25.705 -7.848 -0.015 0.183 H181 849 45 849 H182 H182 H 0 0 N N N 51.070 -31.115 -27.197 -6.614 0.966 1.009 H182 849 46 849 H19 H19 H 0 1 N N N 52.889 -32.320 -27.151 -6.467 2.294 -1.021 H19 849 47 849 H201 H201 H 0 0 N N N 52.875 -33.393 -25.265 -9.243 1.967 -0.086 H201 849 48 849 H202 H202 H 0 0 N N N 53.772 -32.030 -24.513 -8.009 2.948 0.740 H202 849 49 849 H203 H203 H 0 0 N N N 51.978 -31.989 -24.593 -8.569 3.407 -0.886 H203 849 50 849 H22 H22 H 0 1 N N N 44.813 -31.131 -17.999 7.455 -0.770 -0.741 H22 849 51 849 H23 H23 H 0 1 N N N 42.747 -32.190 -18.866 8.384 1.222 0.363 H23 849 52 849 H24 H24 H 0 1 N N N 42.075 -31.871 -21.230 6.887 2.917 1.330 H24 849 53 849 H271 H271 H 0 0 N N N 48.052 -29.360 -17.939 6.457 -1.752 -2.298 H271 849 54 849 H272 H272 H 0 0 N N N 46.529 -28.468 -17.608 6.477 -2.620 -0.745 H272 849 55 849 H273 H273 H 0 0 N N N 46.586 -30.253 -17.412 5.300 -3.071 -2.002 H273 849 56 # 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 849 C1 C2 SING Y N 1 849 C1 C5 DOUB Y N 2 849 C2 C3 DOUB Y N 3 849 C2 C11 SING N N 4 849 C3 C4 SING Y N 5 849 C4 C6 DOUB Y N 6 849 C5 C6 SING Y N 7 849 C5 C9 SING Y N 8 849 C6 N7 SING Y N 9 849 N7 C8 SING Y N 10 849 C8 C9 DOUB Y N 11 849 C8 C10 SING Y N 12 849 C9 F28 SING N N 13 849 C10 C21 SING Y N 14 849 C10 C25 DOUB Y N 15 849 C11 C12 SING N N 16 849 C11 C16 SING N N 17 849 C12 C13 SING N N 18 849 C13 N14 SING N N 19 849 N14 C15 SING N N 20 849 N14 C17 SING N N 21 849 C15 C16 SING N N 22 849 C17 C18 SING N N 23 849 C18 N19 SING N N 24 849 N19 C20 SING N N 25 849 C21 C22 DOUB Y N 26 849 C21 O26 SING N N 27 849 C22 C23 SING Y N 28 849 C23 C24 DOUB Y N 29 849 C24 C25 SING Y N 30 849 O26 C27 SING N N 31 849 C1 H1 SING N N 32 849 C3 H3 SING N N 33 849 C11 H11 SING N N 34 849 C4 H4 SING N N 35 849 N7 H7 SING N N 36 849 C25 H25 SING N N 37 849 C12 H121 SING N N 38 849 C12 H122 SING N N 39 849 C16 H161 SING N N 40 849 C16 H162 SING N N 41 849 C13 H131 SING N N 42 849 C13 H132 SING N N 43 849 C15 H151 SING N N 44 849 C15 H152 SING N N 45 849 C17 H171 SING N N 46 849 C17 H172 SING N N 47 849 C18 H181 SING N N 48 849 C18 H182 SING N N 49 849 N19 H19 SING N N 50 849 C20 H201 SING N N 51 849 C20 H202 SING N N 52 849 C20 H203 SING N N 53 849 C22 H22 SING N N 54 849 C23 H23 SING N N 55 849 C24 H24 SING N N 56 849 C27 H271 SING N N 57 849 C27 H272 SING N N 58 849 C27 H273 SING N N 59 # 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 849 SMILES_CANONICAL CACTVS 3.352 "CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC" 849 SMILES CACTVS 3.352 "CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC" 849 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F" 849 SMILES "OpenEye OEToolkits" 1.6.1 "CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F" 849 InChI InChI 1.03 "InChI=1S/C23H28FN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3" 849 InChIKey InChI 1.03 SPSRJAZORUFUOI-UHFFFAOYSA-N # 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 849 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[4-[3-fluoro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 849 "Create component" 2010-12-10 EBI 849 "Modify aromatic_flag" 2011-06-04 RCSB 849 "Modify descriptor" 2011-06-04 RCSB #