data_EYB # _chem_comp.id EYB _chem_comp.name "[9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-05-04 _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 306.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYB _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 6GGD _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 EYB N1 N1 N 0 1 Y N N 124.498 103.049 -42.674 -0.228 1.691 -0.260 N1 EYB 1 EYB N3 N2 N 1 1 N N N 122.802 109.061 -41.247 -5.661 -1.451 -0.695 N3 EYB 2 EYB C4 C1 C 0 1 Y N N 124.185 101.972 -44.930 2.050 0.580 -0.178 C4 EYB 3 EYB C5 C2 C 0 1 Y N N 124.249 103.041 -44.027 0.664 0.646 -0.104 C5 EYB 4 EYB C6 C3 C 0 1 Y N N 124.036 104.367 -44.410 -0.065 -0.520 0.180 C6 EYB 5 EYB C7 C4 C 0 1 Y N N 124.471 104.337 -42.176 -1.526 1.243 -0.087 C7 EYB 6 EYB C8 C5 C 0 1 Y N N 124.176 105.183 -43.245 -1.487 -0.131 0.191 C8 EYB 7 EYB C10 C6 C 0 1 Y N N 124.280 107.084 -41.712 -3.878 -0.173 0.351 C10 EYB 8 EYB C13 C7 C 0 1 N N N 124.798 101.865 -41.887 0.147 3.075 -0.560 C13 EYB 9 EYB C15 C8 C 0 1 Y N N 123.826 101.175 -47.232 4.177 -0.702 -0.048 C15 EYB 10 EYB C17 C9 C 0 1 Y N N 123.442 101.150 -48.587 5.094 0.350 -0.327 C17 EYB 11 EYB C1 C10 C 0 1 Y N N 123.747 104.642 -45.762 0.597 -1.730 0.385 C1 EYB 12 EYB C2 C11 C 0 1 Y N N 123.679 103.581 -46.670 1.960 -1.785 0.311 C2 EYB 13 EYB C3 C12 C 0 1 Y N N 123.888 102.256 -46.271 2.697 -0.632 0.030 C3 EYB 14 EYB C9 C13 C 0 1 Y N N 124.083 106.573 -43.010 -2.670 -0.834 0.409 C9 EYB 15 EYB C11 C14 C 0 1 Y N N 124.581 106.195 -40.665 -3.919 1.185 0.079 C11 EYB 16 EYB C12 C15 C 0 1 Y N N 124.675 104.815 -40.875 -2.756 1.893 -0.137 C12 EYB 17 EYB C14 C16 C 0 1 N N N 126.306 101.664 -41.816 0.369 3.838 0.747 C14 EYB 18 EYB C16 C17 C 0 1 Y N N 124.190 99.875 -46.970 4.981 -1.794 0.125 C16 EYB 19 EYB O1 O1 O 0 1 Y N N 124.022 99.120 -48.087 6.239 -1.363 -0.042 O1 EYB 20 EYB N2 N3 N 0 1 Y N N 123.552 99.927 -49.116 6.280 -0.182 -0.295 N2 EYB 21 EYB C18 C18 C 0 1 N N N 124.193 108.568 -41.459 -5.160 -0.931 0.585 C18 EYB 22 EYB C19 C19 C 0 1 N N N 122.724 110.479 -40.811 -6.911 -2.189 -0.467 C19 EYB 23 EYB H1 H1 H 0 1 N N N 122.301 108.968 -42.107 -5.835 -0.682 -1.325 H1 EYB 24 EYB H2 H2 H 0 1 N N N 122.370 108.492 -40.547 -4.974 -2.069 -1.099 H2 EYB 25 EYB H3 H3 H 0 1 N N N 124.359 100.958 -44.603 2.623 1.470 -0.396 H3 EYB 26 EYB H4 H4 H 0 1 N N N 124.398 101.991 -40.870 1.066 3.083 -1.146 H4 EYB 27 EYB H5 H5 H 0 1 N N N 124.334 100.986 -42.358 -0.651 3.553 -1.129 H5 EYB 28 EYB H6 H6 H 0 1 N N N 123.099 102.016 -49.134 4.853 1.384 -0.525 H6 EYB 29 EYB H7 H7 H 0 1 N N N 123.581 105.657 -46.091 0.032 -2.624 0.603 H7 EYB 30 EYB H8 H8 H 0 1 N N N 123.459 103.789 -47.707 2.470 -2.723 0.471 H8 EYB 31 EYB H9 H9 H 0 1 N N N 123.861 107.244 -43.826 -2.640 -1.892 0.622 H9 EYB 32 EYB H10 H10 H 0 1 N N N 124.744 106.588 -39.672 -4.871 1.694 0.036 H10 EYB 33 EYB H11 H11 H 0 1 N N N 124.897 104.141 -40.061 -2.799 2.952 -0.345 H11 EYB 34 EYB H12 H12 H 0 1 N N N 126.529 100.767 -41.220 0.648 4.868 0.524 H12 EYB 35 EYB H13 H13 H 0 1 N N N 126.707 101.538 -42.832 -0.550 3.830 1.333 H13 EYB 36 EYB H14 H14 H 0 1 N N N 126.771 102.542 -41.345 1.166 3.361 1.316 H14 EYB 37 EYB H15 H15 H 0 1 N N N 124.554 99.510 -46.021 4.666 -2.802 0.351 H15 EYB 38 EYB H16 H16 H 0 1 N N N 124.785 108.802 -40.562 -5.902 -0.263 1.021 H16 EYB 39 EYB H17 H17 H 0 1 N N N 124.619 109.093 -42.327 -4.972 -1.761 1.266 H17 EYB 40 EYB H18 H18 H 0 1 N N N 121.670 110.765 -40.677 -6.723 -3.019 0.214 H18 EYB 41 EYB H19 H19 H 0 1 N N N 123.260 110.600 -39.858 -7.653 -1.521 -0.030 H19 EYB 42 EYB H20 H20 H 0 1 N N N 123.184 111.123 -41.575 -7.283 -2.575 -1.416 H20 EYB 43 # # 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 EYB N2 C17 DOUB Y N 1 EYB N2 O1 SING Y N 2 EYB C17 C15 SING Y N 3 EYB O1 C16 SING Y N 4 EYB C15 C16 DOUB Y N 5 EYB C15 C3 SING N N 6 EYB C2 C3 DOUB Y N 7 EYB C2 C1 SING Y N 8 EYB C3 C4 SING Y N 9 EYB C1 C6 DOUB Y N 10 EYB C4 C5 DOUB Y N 11 EYB C6 C5 SING Y N 12 EYB C6 C8 SING Y N 13 EYB C5 N1 SING Y N 14 EYB C8 C9 DOUB Y N 15 EYB C8 C7 SING Y N 16 EYB C9 C10 SING Y N 17 EYB N1 C7 SING Y N 18 EYB N1 C13 SING N N 19 EYB C7 C12 DOUB Y N 20 EYB C13 C14 SING N N 21 EYB C10 C18 SING N N 22 EYB C10 C11 DOUB Y N 23 EYB C18 N3 SING N N 24 EYB N3 C19 SING N N 25 EYB C12 C11 SING Y N 26 EYB N3 H1 SING N N 27 EYB N3 H2 SING N N 28 EYB C4 H3 SING N N 29 EYB C13 H4 SING N N 30 EYB C13 H5 SING N N 31 EYB C17 H6 SING N N 32 EYB C1 H7 SING N N 33 EYB C2 H8 SING N N 34 EYB C9 H9 SING N N 35 EYB C11 H10 SING N N 36 EYB C12 H11 SING N N 37 EYB C14 H12 SING N N 38 EYB C14 H13 SING N N 39 EYB C14 H14 SING N N 40 EYB C16 H15 SING N N 41 EYB C18 H16 SING N N 42 EYB C18 H17 SING N N 43 EYB C19 H18 SING N N 44 EYB C19 H19 SING N N 45 EYB C19 H20 SING N N 46 # # 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 EYB InChI InChI 1.03 "InChI=1S/C19H19N3O/c1-3-22-18-7-4-13(10-20-2)8-17(18)16-6-5-14(9-19(16)22)15-11-21-23-12-15/h4-9,11-12,20H,3,10H2,1-2H3/p+1" EYB InChIKey InChI 1.03 VHUKHTBOFRYGOK-UHFFFAOYSA-O EYB SMILES_CANONICAL CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4conc4" EYB SMILES CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4conc4" EYB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)c4cnoc4)C[NH2+]C" EYB SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)c4cnoc4)C[NH2+]C" # _pdbx_chem_comp_identifier.comp_id EYB _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-(1,2-oxazol-4-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 EYB "Create component" 2018-05-04 RCSB EYB "Initial release" 2019-05-22 RCSB ##