data_92O # _chem_comp.id 92O _chem_comp.name "7-ethyl-3-(piperidin-4-yl)-1H-indole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2015-12-11 _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 228.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92O _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 5AB9 _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 92O C1 C1 C 0 1 N N N 124.475 100.197 -46.917 4.602 -1.413 -0.906 C1 92O 1 92O N1 N1 N 0 1 Y N N 124.235 101.419 -50.353 1.213 -1.581 0.404 N1 92O 2 92O C2 C2 C 0 1 N N N 124.571 99.290 -48.108 4.218 -0.779 0.432 C2 92O 3 92O N2 N2 N 0 1 N N N 121.351 103.165 -55.527 -4.781 -0.312 -0.103 N2 92O 4 92O C3 C3 C 0 1 Y N N 123.361 99.510 -49.013 3.058 0.161 0.227 C3 92O 5 92O C4 C4 C 0 1 Y N N 122.219 98.719 -48.901 3.284 1.506 0.030 C4 92O 6 92O C5 C5 C 0 1 Y N N 121.103 98.922 -49.718 2.224 2.382 -0.160 C5 92O 7 92O C6 C6 C 0 1 Y N N 121.097 99.919 -50.684 0.936 1.925 -0.154 C6 92O 8 92O C7 C7 C 0 1 Y N N 122.206 100.744 -50.842 0.684 0.566 0.044 C7 92O 9 92O C8 C8 C 0 1 Y N N 122.512 101.802 -51.700 -0.534 -0.245 0.108 C8 92O 10 92O C9 C9 C 0 1 Y N N 123.786 102.203 -51.361 -0.151 -1.513 0.324 C9 92O 11 92O C10 C10 C 0 1 Y N N 123.312 100.515 -50.000 1.755 -0.326 0.237 C10 92O 12 92O C11 C11 C 0 1 N N N 121.648 102.414 -52.784 -1.950 0.251 -0.041 C11 92O 13 92O C12 C12 C 0 1 N N N 122.313 103.617 -53.352 -2.612 -0.445 -1.234 C12 92O 14 92O C13 C13 C 0 1 N N N 121.553 104.194 -54.513 -4.067 0.016 -1.343 C13 92O 15 92O C14 C14 C 0 1 N N N 120.689 101.968 -55.027 -4.192 0.382 1.049 C14 92O 16 92O C15 C15 C 0 1 N N N 121.458 101.412 -53.869 -2.741 -0.069 1.230 C15 92O 17 92O H11C H11C H 0 0 N N N 125.346 100.039 -46.264 5.441 -2.093 -0.758 H11C 92O 18 92O H12C H12C H 0 0 N N N 124.454 101.244 -47.254 3.751 -1.967 -1.303 H12C 92O 19 92O H13C H13C H 0 0 N N N 123.554 99.973 -46.359 4.887 -0.632 -1.611 H13C 92O 20 92O H21C H21C H 0 0 N N N 125.492 99.514 -48.666 3.933 -1.560 1.136 H21C 92O 21 92O H22C H22C H 0 0 N N N 124.592 98.243 -47.771 5.069 -0.225 0.828 H22C 92O 22 92O H1 H1 H 0 1 N N N 125.136 101.504 -49.928 1.723 -2.392 0.559 H1 92O 23 92O H9 H9 H 0 1 N N N 124.336 103.010 -51.823 -0.820 -2.355 0.420 H9 92O 24 92O H2 H2 H 0 1 N N N 120.792 103.551 -56.261 -5.765 -0.104 -0.186 H2 92O 25 92O H131 H131 H 0 0 N N N 122.125 105.028 -54.947 -4.546 -0.488 -2.182 H131 92O 26 92O H132 H132 H 0 0 N N N 120.576 104.561 -54.165 -4.095 1.094 -1.503 H132 92O 27 92O H141 H141 H 0 0 N N N 119.670 102.223 -54.700 -4.219 1.458 0.878 H141 92O 28 92O H142 H142 H 0 0 N N N 120.640 101.216 -55.828 -4.761 0.143 1.947 H142 92O 29 92O H4 H4 H 0 1 N N N 122.196 97.929 -48.165 4.296 1.882 0.022 H4 92O 30 92O H5 H5 H 0 1 N N N 120.233 98.294 -49.596 2.418 3.433 -0.313 H5 92O 31 92O H6 H6 H 0 1 N N N 120.230 100.054 -51.314 0.117 2.612 -0.302 H6 92O 32 92O H11 H11 H 0 1 N N N 120.672 102.693 -52.360 -1.943 1.328 -0.206 H11 92O 33 92O H121 H121 H 0 0 N N N 122.392 104.382 -52.566 -2.079 -0.187 -2.148 H121 92O 34 92O H122 H122 H 0 0 N N N 123.320 103.336 -53.693 -2.583 -1.525 -1.087 H122 92O 35 92O H151 H151 H 0 0 N N N 122.446 101.084 -54.225 -2.713 -1.143 1.416 H151 92O 36 92O H152 H152 H 0 0 N N N 120.910 100.549 -53.462 -2.299 0.458 2.076 H152 92O 37 # 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 92O C1 C2 SING N N 1 92O N1 C9 SING Y N 2 92O N1 C10 SING Y N 3 92O C2 C3 SING N N 4 92O N2 C13 SING N N 5 92O N2 C14 SING N N 6 92O C3 C4 DOUB Y N 7 92O C3 C10 SING Y N 8 92O C4 C5 SING Y N 9 92O C5 C6 DOUB Y N 10 92O C6 C7 SING Y N 11 92O C7 C8 SING Y N 12 92O C7 C10 DOUB Y N 13 92O C8 C9 DOUB Y N 14 92O C8 C11 SING N N 15 92O C11 C12 SING N N 16 92O C11 C15 SING N N 17 92O C12 C13 SING N N 18 92O C14 C15 SING N N 19 92O C1 H11C SING N N 20 92O C1 H12C SING N N 21 92O C1 H13C SING N N 22 92O C2 H21C SING N N 23 92O C2 H22C SING N N 24 92O N1 H1 SING N N 25 92O C9 H9 SING N N 26 92O N2 H2 SING N N 27 92O C13 H131 SING N N 28 92O C13 H132 SING N N 29 92O C14 H141 SING N N 30 92O C14 H142 SING N N 31 92O C4 H4 SING N N 32 92O C5 H5 SING N N 33 92O C6 H6 SING N N 34 92O C11 H11 SING N N 35 92O C12 H121 SING N N 36 92O C12 H122 SING N N 37 92O C15 H151 SING N N 38 92O C15 H152 SING N N 39 # 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 92O InChI InChI 1.03 "InChI=1S/C15H20N2/c1-2-11-4-3-5-13-14(10-17-15(11)13)12-6-8-16-9-7-12/h3-5,10,12,16-17H,2,6-9H2,1H3" 92O InChIKey InChI 1.03 UNCXOQBRFONUFS-UHFFFAOYSA-N 92O SMILES_CANONICAL CACTVS 3.385 "CCc1cccc2c1[nH]cc2C3CCNCC3" 92O SMILES CACTVS 3.385 "CCc1cccc2c1[nH]cc2C3CCNCC3" 92O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cccc2c1[nH]cc2C3CCNCC3" 92O SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cccc2c1[nH]cc2C3CCNCC3" # 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 92O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 7-ethyl-3-piperidin-4-yl-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 92O "Create component" 2015-08-04 EBI 92O "Initial release" 2015-12-16 RCSB #