data_EXN # _chem_comp.id EXN _chem_comp.name "[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-05-03 _chem_comp.pdbx_modified_date 2019-05-17 _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 305.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXN _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 6GGC _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 EXN O O1 O 0 1 Y N N 91.286 91.074 -46.495 5.041 0.353 0.084 O EXN 1 EXN N1 N1 N 0 1 Y N N 91.451 94.270 -42.365 -0.182 1.697 -0.243 N1 EXN 2 EXN N2 N2 N 1 1 N N N 89.635 100.286 -40.935 -5.623 -1.268 0.855 N2 EXN 3 EXN C1 C1 C 0 1 Y N N 90.697 95.853 -45.497 0.631 -1.788 -0.156 C1 EXN 4 EXN C2 C2 C 0 1 Y N N 90.676 94.768 -46.401 1.993 -1.833 -0.075 C2 EXN 5 EXN C3 C3 C 0 1 Y N N 90.910 93.429 -45.970 2.736 -0.648 -0.043 C3 EXN 6 EXN C4 C4 C 0 1 Y N N 91.206 93.191 -44.607 2.092 0.586 -0.094 C4 EXN 7 EXN C5 C5 C 0 1 Y N N 91.220 94.273 -43.706 0.707 0.638 -0.178 C5 EXN 8 EXN C6 C6 C 0 1 Y N N 90.973 95.579 -44.144 -0.026 -0.559 -0.209 C6 EXN 9 EXN C7 C7 C 0 1 Y N N 91.370 95.557 -41.935 -1.482 1.227 -0.316 C7 EXN 10 EXN C8 C8 C 0 1 Y N N 91.066 96.394 -43.012 -1.447 -0.176 -0.298 C8 EXN 11 EXN C9 C9 C 0 1 Y N N 90.931 97.782 -42.829 -2.633 -0.904 -0.359 C9 EXN 12 EXN C10 C10 C 0 1 Y N N 91.088 98.341 -41.535 -3.840 -0.242 -0.438 C10 EXN 13 EXN C11 C11 C 0 1 Y N N 91.401 97.480 -40.450 -3.876 1.143 -0.456 C11 EXN 14 EXN C12 C12 C 0 1 Y N N 91.533 96.091 -40.638 -2.710 1.876 -0.391 C12 EXN 15 EXN C13 C13 C 0 1 N N N 91.768 93.124 -41.551 0.197 3.112 -0.231 C13 EXN 16 EXN C14 C14 C 0 1 N N N 93.304 92.945 -41.561 0.245 3.614 1.214 C14 EXN 17 EXN C15 C15 C 0 1 N N N 90.971 99.812 -41.326 -5.124 -1.028 -0.505 C15 EXN 18 EXN C16 C16 C 0 1 N N N 89.618 101.702 -40.515 -6.875 -2.033 0.790 C16 EXN 19 EXN C17 C17 C 0 1 Y N N 90.935 92.334 -46.865 4.210 -0.706 0.046 C17 EXN 20 EXN C18 C18 C 0 1 Y N N 90.714 92.337 -48.243 4.962 -1.837 0.103 C18 EXN 21 EXN C19 C19 C 0 1 Y N N 90.902 91.033 -48.687 6.308 -1.426 0.178 C19 EXN 22 EXN C20 C20 C 0 1 Y N N 91.255 90.270 -47.588 6.311 -0.079 0.164 C20 EXN 23 EXN H1 H1 H 0 1 N N N 89.019 100.179 -41.715 -4.936 -1.790 1.378 H1 EXN 24 EXN H2 H2 H 0 1 N N N 89.309 99.725 -40.174 -5.793 -0.384 1.312 H2 EXN 25 EXN H3 H3 H 0 1 N N N 90.507 96.862 -45.833 0.061 -2.705 -0.180 H3 EXN 26 EXN H4 H4 H 0 1 N N N 90.478 94.957 -47.446 2.498 -2.786 -0.035 H4 EXN 27 EXN H5 H5 H 0 1 N N N 91.419 92.190 -44.261 2.668 1.500 -0.070 H5 EXN 28 EXN H6 H6 H 0 1 N N N 90.708 98.420 -43.671 -2.607 -1.984 -0.346 H6 EXN 29 EXN H7 H7 H 0 1 N N N 91.540 97.898 -39.464 -4.826 1.653 -0.518 H7 EXN 30 EXN H8 H8 H 0 1 N N N 91.756 95.444 -39.803 -2.750 2.955 -0.400 H8 EXN 31 EXN H9 H9 H 0 1 N N N 91.417 93.288 -40.521 1.179 3.228 -0.689 H9 EXN 32 EXN H10 H10 H 0 1 N N N 91.284 92.227 -41.964 -0.537 3.690 -0.792 H10 EXN 33 EXN H11 H11 H 0 1 N N N 93.576 92.075 -40.946 0.527 4.667 1.223 H11 EXN 34 EXN H12 H12 H 0 1 N N N 93.648 92.786 -42.594 -0.737 3.497 1.672 H12 EXN 35 EXN H13 H13 H 0 1 N N N 93.781 93.847 -41.151 0.979 3.036 1.775 H13 EXN 36 EXN H14 H14 H 0 1 N N N 91.679 100.100 -40.535 -4.941 -1.982 -0.999 H14 EXN 37 EXN H15 H15 H 0 1 N N N 91.248 100.312 -42.266 -5.866 -0.463 -1.070 H15 EXN 38 EXN H16 H16 H 0 1 N N N 88.593 101.990 -40.237 -7.617 -1.469 0.225 H16 EXN 39 EXN H17 H17 H 0 1 N N N 90.284 101.836 -39.650 -6.692 -2.988 0.296 H17 EXN 40 EXN H18 H18 H 0 1 N N N 89.965 102.335 -41.345 -7.245 -2.211 1.799 H18 EXN 41 EXN H19 H19 H 0 1 N N N 90.448 93.190 -48.849 4.598 -2.854 0.093 H19 EXN 42 EXN H20 H20 H 0 1 N N N 90.793 90.681 -49.702 7.173 -2.069 0.237 H20 EXN 43 EXN H21 H21 H 0 1 N N N 91.470 89.212 -47.598 7.188 0.550 0.209 H21 EXN 44 # # 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 EXN C19 C18 SING Y N 1 EXN C19 C20 DOUB Y N 2 EXN C18 C17 DOUB Y N 3 EXN C20 O SING Y N 4 EXN C17 O SING Y N 5 EXN C17 C3 SING N N 6 EXN C2 C3 DOUB Y N 7 EXN C2 C1 SING Y N 8 EXN C3 C4 SING Y N 9 EXN C1 C6 DOUB Y N 10 EXN C4 C5 DOUB Y N 11 EXN C6 C5 SING Y N 12 EXN C6 C8 SING Y N 13 EXN C5 N1 SING Y N 14 EXN C8 C9 DOUB Y N 15 EXN C8 C7 SING Y N 16 EXN C9 C10 SING Y N 17 EXN N1 C7 SING Y N 18 EXN N1 C13 SING N N 19 EXN C7 C12 DOUB Y N 20 EXN C14 C13 SING N N 21 EXN C10 C15 SING N N 22 EXN C10 C11 DOUB Y N 23 EXN C15 N2 SING N N 24 EXN N2 C16 SING N N 25 EXN C12 C11 SING Y N 26 EXN N2 H1 SING N N 27 EXN N2 H2 SING N N 28 EXN C1 H3 SING N N 29 EXN C2 H4 SING N N 30 EXN C4 H5 SING N N 31 EXN C9 H6 SING N N 32 EXN C11 H7 SING N N 33 EXN C12 H8 SING N N 34 EXN C13 H9 SING N N 35 EXN C13 H10 SING N N 36 EXN C14 H11 SING N N 37 EXN C14 H12 SING N N 38 EXN C14 H13 SING N N 39 EXN C15 H14 SING N N 40 EXN C15 H15 SING N N 41 EXN C16 H16 SING N N 42 EXN C16 H17 SING N N 43 EXN C16 H18 SING N N 44 EXN C18 H19 SING N N 45 EXN C19 H20 SING N N 46 EXN C20 H21 SING N N 47 # # 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 EXN InChI InChI 1.03 "InChI=1S/C20H20N2O/c1-3-22-18-9-6-14(13-21-2)11-17(18)16-8-7-15(12-19(16)22)20-5-4-10-23-20/h4-12,21H,3,13H2,1-2H3/p+1" EXN InChIKey InChI 1.03 UTFNBBWDJPFLJT-UHFFFAOYSA-O EXN SMILES_CANONICAL CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4" EXN SMILES CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4" EXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C" EXN SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C" # _pdbx_chem_comp_identifier.comp_id EXN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EXN "Create component" 2018-05-03 RCSB EXN "Initial release" 2019-05-22 RCSB ##