data_O83 # _chem_comp.id O83 _chem_comp.name "1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 F2 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 274.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O83 _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 5G4N _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 O83 C1 C1 C 0 1 Y N N 124.582 103.000 -43.986 -1.737 1.057 0.211 C1 O83 1 O83 F1 F1 F 0 1 N N N 127.294 102.689 -41.122 -1.578 -2.672 -1.020 F1 O83 2 O83 N1 N1 N 0 1 Y N N 124.883 103.055 -42.693 -1.416 -0.251 0.526 N1 O83 3 O83 C2 C2 C 0 1 Y N N 124.349 104.244 -44.406 -0.545 1.778 0.046 C2 O83 4 O83 F2 F2 F 0 1 N N N 127.010 100.461 -41.197 -3.734 -2.963 -0.323 F2 O83 5 O83 N2 N2 N 0 1 N N N 123.176 108.891 -41.492 4.725 -0.322 -0.841 N2 O83 6 O83 C3 C3 C 0 1 Y N N 124.510 105.068 -43.366 0.556 0.826 0.281 C3 O83 7 O83 C4 C4 C 0 1 Y N N 124.840 104.327 -42.297 -0.042 -0.409 0.573 C4 O83 8 O83 C5 C5 C 0 1 Y N N 124.498 101.954 -44.808 -2.956 1.707 0.041 C5 O83 9 O83 C6 C6 C 0 1 Y N N 124.160 102.136 -46.141 -2.984 3.047 -0.280 C6 O83 10 O83 C7 C7 C 0 1 Y N N 123.916 103.428 -46.582 -1.805 3.760 -0.438 C7 O83 11 O83 C8 C8 C 0 1 Y N N 124.020 104.481 -45.680 -0.588 3.132 -0.280 C8 O83 12 O83 C9 C9 C 0 1 Y N N 125.066 104.888 -41.106 0.765 -1.511 0.843 C9 O83 13 O83 C10 C10 C 0 1 Y N N 124.959 106.268 -40.946 2.136 -1.383 0.821 C10 O83 14 O83 C11 C11 C 0 1 Y N N 124.609 107.036 -42.053 2.726 -0.161 0.532 C11 O83 15 O83 C12 C12 C 0 1 Y N N 124.391 106.393 -43.267 1.944 0.941 0.263 C12 O83 16 O83 C13 C13 C 0 1 N N N 125.201 101.825 -41.929 -2.391 -1.316 0.776 C13 O83 17 O83 C14 C14 C 0 1 N N N 126.721 101.634 -41.815 -2.721 -2.023 -0.540 C14 O83 18 O83 C15 C15 C 0 1 N N N 124.495 108.429 -41.951 4.228 -0.039 0.512 C15 O83 19 O83 C16 C16 C 0 1 N N N 123.172 110.361 -41.394 6.189 -0.212 -0.898 C16 O83 20 O83 HN2 HN2 H 0 1 N N N 122.476 108.599 -42.144 4.418 -1.230 -1.156 HN2 O83 21 O83 H5 H5 H 0 1 N N N 124.694 100.960 -44.434 -3.880 1.162 0.162 H5 O83 22 O83 H6 H6 H 0 1 N N N 124.089 101.296 -46.816 -3.933 3.547 -0.411 H6 O83 23 O83 H7 H7 H 0 1 N N N 123.649 103.614 -47.612 -1.840 4.809 -0.691 H7 O83 24 O83 H8 H8 H 0 1 N N N 123.835 105.493 -46.009 0.329 3.688 -0.407 H8 O83 25 O83 H9 H9 H 0 1 N N N 125.333 104.269 -40.263 0.315 -2.466 1.069 H9 O83 26 O83 H10 H10 H 0 1 N N N 125.143 106.730 -39.987 2.758 -2.241 1.031 H10 O83 27 O83 H12 H12 H 0 1 N N N 124.123 106.972 -44.138 2.405 1.891 0.038 H12 O83 28 O83 H13 H13 H 0 1 N N N 124.771 101.905 -40.920 -1.971 -2.034 1.480 H13 O83 29 O83 H13A H13A H 0 0 N N N 124.766 100.957 -42.445 -3.300 -0.885 1.195 H13A O83 30 O83 H14 H14 H 0 1 N N N 127.123 101.617 -42.839 -3.056 -1.289 -1.273 H14 O83 31 O83 H15 H15 H 0 1 N N N 124.688 108.865 -42.942 4.660 -0.752 1.215 H15 O83 32 O83 H15A H15A H 0 0 N N N 125.253 108.787 -41.239 4.514 0.973 0.800 H15A O83 33 O83 H16 H16 H 0 1 N N N 122.185 110.703 -41.051 6.530 -0.426 -1.910 H16 O83 34 O83 H16A H16A H 0 0 N N N 123.941 110.683 -40.677 6.488 0.799 -0.620 H16A O83 35 O83 H16B H16B H 0 0 N N N 123.387 110.795 -42.382 6.634 -0.926 -0.205 H16B O83 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 O83 C1 N1 SING Y N 1 O83 C1 C2 DOUB Y N 2 O83 C1 C5 SING Y N 3 O83 F1 C14 SING N N 4 O83 N1 C4 SING Y N 5 O83 N1 C13 SING N N 6 O83 C2 C3 SING Y N 7 O83 C2 C8 SING Y N 8 O83 F2 C14 SING N N 9 O83 N2 C15 SING N N 10 O83 N2 C16 SING N N 11 O83 C3 C4 DOUB Y N 12 O83 C3 C12 SING Y N 13 O83 C4 C9 SING Y N 14 O83 C5 C6 DOUB Y N 15 O83 C6 C7 SING Y N 16 O83 C7 C8 DOUB Y N 17 O83 C9 C10 DOUB Y N 18 O83 C10 C11 SING Y N 19 O83 C11 C12 DOUB Y N 20 O83 C11 C15 SING N N 21 O83 C13 C14 SING N N 22 O83 N2 HN2 SING N N 23 O83 C5 H5 SING N N 24 O83 C6 H6 SING N N 25 O83 C7 H7 SING N N 26 O83 C8 H8 SING N N 27 O83 C9 H9 SING N N 28 O83 C10 H10 SING N N 29 O83 C12 H12 SING N N 30 O83 C13 H13 SING N N 31 O83 C13 H13A SING N N 32 O83 C14 H14 SING N N 33 O83 C15 H15 SING N N 34 O83 C15 H15A SING N N 35 O83 C16 H16 SING N N 36 O83 C16 H16A SING N N 37 O83 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 O83 SMILES ACDLabs 12.01 "c12n(c3c(c1cccc2)cc(cc3)CNC)CC(F)F" O83 InChI InChI 1.03 "InChI=1S/C16H16F2N2/c1-19-9-11-6-7-15-13(8-11)12-4-2-3-5-14(12)20(15)10-16(17)18/h2-8,16,19H,9-10H2,1H3" O83 InChIKey InChI 1.03 RDPWHUKZFUEICI-UHFFFAOYSA-N O83 SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc2n(CC(F)F)c3ccccc3c2c1" O83 SMILES CACTVS 3.385 "CNCc1ccc2n(CC(F)F)c3ccccc3c2c1" O83 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNCc1ccc2c(c1)c3ccccc3n2CC(F)F" O83 SMILES "OpenEye OEToolkits" 1.7.6 "CNCc1ccc2c(c1)c3ccccc3n2CC(F)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 O83 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine" O83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[9-[2,2-bis(fluoranyl)ethyl]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 O83 "Create component" 2016-05-16 EBI O83 "Initial release" 2016-06-22 RCSB #