data_O82 # _chem_comp.id O82 _chem_comp.name "1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 F N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-16 _chem_comp.pdbx_modified_date 2016-06-17 _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 256.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O82 _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 5G4M _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 O82 C1 C1 C 0 1 Y N N 124.622 102.913 -43.922 -1.904 0.751 0.163 C1 O82 1 O82 F1 F1 F 0 1 N N N 127.267 102.638 -40.949 -3.560 -3.407 -0.664 F1 O82 2 O82 N1 N1 N 0 1 Y N N 124.895 103.002 -42.623 -1.509 -0.554 0.394 N1 O82 3 O82 C2 C2 C 0 1 Y N N 124.404 104.150 -44.377 -0.755 1.551 0.070 C2 O82 4 O82 N2 N2 N 0 1 N N N 123.170 108.860 -41.616 4.644 -0.165 -0.862 N2 O82 5 O82 C3 C3 C 0 1 Y N N 124.542 105.000 -43.352 0.397 0.652 0.259 C3 O82 6 O82 C4 C4 C 0 1 Y N N 124.842 104.283 -42.260 -0.129 -0.633 0.455 C4 O82 7 O82 C5 C5 C 0 1 Y N N 124.558 101.850 -44.723 -3.157 1.338 0.017 C5 O82 8 O82 C6 C6 C 0 1 Y N N 124.252 102.002 -46.067 -3.262 2.693 -0.213 C6 O82 9 O82 C7 C7 C 0 1 Y N N 124.019 103.284 -46.541 -2.126 3.483 -0.299 C7 O82 10 O82 C8 C8 C 0 1 Y N N 124.106 104.360 -45.665 -0.876 2.920 -0.163 C8 O82 11 O82 C9 C9 C 0 1 Y N N 125.043 104.868 -41.074 0.739 -1.701 0.663 C9 O82 12 O82 C10 C10 C 0 1 Y N N 124.939 106.251 -40.940 2.101 -1.491 0.675 C10 O82 13 O82 C11 C11 C 0 1 Y N N 124.616 106.994 -42.071 2.620 -0.220 0.481 C11 O82 14 O82 C12 C12 C 0 1 Y N N 124.426 106.331 -43.281 1.776 0.850 0.274 C12 O82 15 O82 C13 C13 C 0 1 N N N 125.188 101.820 -41.777 -2.421 -1.690 0.552 C13 O82 16 O82 C14 C14 C 0 1 N N N 126.690 101.595 -41.578 -2.689 -2.322 -0.815 C14 O82 17 O82 C15 C15 C 0 1 N N N 124.512 108.386 -41.991 4.112 -0.007 0.498 C15 O82 18 O82 C16 C16 C 0 1 N N N 123.178 110.332 -41.540 6.099 0.036 -0.885 C16 O82 19 O82 HN2 HN2 H 0 1 N N N 122.507 108.564 -42.304 4.397 -1.066 -1.245 HN2 O82 20 O82 H5 H5 H 0 1 N N N 124.746 100.864 -44.323 -4.048 0.732 0.082 H5 O82 21 O82 H6 H6 H 0 1 N N N 124.197 101.147 -46.725 -4.237 3.143 -0.326 H6 O82 22 O82 H7 H7 H 0 1 N N N 123.772 103.445 -47.580 -2.221 4.544 -0.480 H7 O82 23 O82 H8 H8 H 0 1 N N N 123.933 105.364 -46.023 0.008 3.537 -0.235 H8 O82 24 O82 H9 H9 H 0 1 N N N 125.288 104.263 -40.213 0.345 -2.695 0.815 H9 O82 25 O82 H10 H10 H 0 1 N N N 125.104 106.732 -39.987 2.770 -2.323 0.837 H10 O82 26 O82 H12 H12 H 0 1 N N N 124.183 106.896 -44.169 2.183 1.839 0.123 H12 O82 27 O82 H13 H13 H 0 1 N N N 124.720 101.967 -40.792 -1.969 -2.430 1.212 H13 O82 28 O82 H13A H13A H 0 0 N N N 124.759 100.928 -42.257 -3.360 -1.344 0.983 H13A O82 29 O82 H14 H14 H 0 1 N N N 127.165 101.464 -42.561 -1.749 -2.668 -1.246 H14 O82 30 O82 H14A H14A H 0 0 N N N 126.839 100.687 -40.975 -3.141 -1.582 -1.475 H14A O82 31 O82 H15 H15 H 0 1 N N N 124.768 108.810 -42.973 4.576 -0.740 1.157 H15 O82 32 O82 H15A H15A H 0 0 N N N 125.230 108.745 -41.238 4.332 0.998 0.859 H15A O82 33 O82 H16 H16 H 0 1 N N N 122.177 110.691 -41.260 6.467 -0.087 -1.904 H16 O82 34 O82 H16A H16A H 0 0 N N N 123.908 110.656 -40.784 6.332 1.040 -0.533 H16A O82 35 O82 H16B H16B H 0 0 N N N 123.456 110.748 -42.520 6.577 -0.697 -0.235 H16B O82 36 # 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 O82 C1 N1 SING Y N 1 O82 C1 C2 DOUB Y N 2 O82 C1 C5 SING Y N 3 O82 F1 C14 SING N N 4 O82 N1 C4 SING Y N 5 O82 N1 C13 SING N N 6 O82 C2 C3 SING Y N 7 O82 C2 C8 SING Y N 8 O82 N2 C15 SING N N 9 O82 N2 C16 SING N N 10 O82 C3 C4 DOUB Y N 11 O82 C3 C12 SING Y N 12 O82 C4 C9 SING Y N 13 O82 C5 C6 DOUB Y N 14 O82 C6 C7 SING Y N 15 O82 C7 C8 DOUB Y N 16 O82 C9 C10 DOUB Y N 17 O82 C10 C11 SING Y N 18 O82 C11 C12 DOUB Y N 19 O82 C11 C15 SING N N 20 O82 C13 C14 SING N N 21 O82 N2 HN2 SING N N 22 O82 C5 H5 SING N N 23 O82 C6 H6 SING N N 24 O82 C7 H7 SING N N 25 O82 C8 H8 SING N N 26 O82 C9 H9 SING N N 27 O82 C10 H10 SING N N 28 O82 C12 H12 SING N N 29 O82 C13 H13 SING N N 30 O82 C13 H13A SING N N 31 O82 C14 H14 SING N N 32 O82 C14 H14A SING N N 33 O82 C15 H15 SING N N 34 O82 C15 H15A SING N N 35 O82 C16 H16 SING N N 36 O82 C16 H16A SING N N 37 O82 C16 H16B SING N N 38 # 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 O82 SMILES ACDLabs 12.01 "c12n(c3c(c1cccc2)cc(cc3)CNC)CCF" O82 InChI InChI 1.03 "InChI=1S/C16H17FN2/c1-18-11-12-6-7-16-14(10-12)13-4-2-3-5-15(13)19(16)9-8-17/h2-7,10,18H,8-9,11H2,1H3" O82 InChIKey InChI 1.03 QBECHPJOWHCRPY-UHFFFAOYSA-N O82 SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc2n(CCF)c3ccccc3c2c1" O82 SMILES CACTVS 3.385 "CNCc1ccc2n(CCF)c3ccccc3c2c1" O82 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNCc1ccc2c(c1)c3ccccc3n2CCF" O82 SMILES "OpenEye OEToolkits" 1.7.6 "CNCc1ccc2c(c1)c3ccccc3n2CCF" # 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 O82 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine" O82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[9-(2-fluoranylethyl)carbazol-3-yl]-N-methyl-methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O82 "Create component" 2016-05-16 EBI O82 "Initial release" 2016-06-22 RCSB #