data_EYE # _chem_comp.id EYE _chem_comp.name "[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N2 S" _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 335.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYE _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 6GGE _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 EYE N1 N1 N 0 1 Y N N 124.702 103.421 -42.543 -0.788 1.669 -0.247 N1 EYE 1 EYE C1 C1 C 0 1 Y N N 124.646 104.741 -42.081 -2.092 1.213 -0.315 C1 EYE 2 EYE C2 C2 C 0 1 Y N N 124.297 105.608 -43.157 -2.073 -0.190 -0.292 C2 EYE 3 EYE C3 C3 C 0 1 Y N N 124.183 106.994 -42.922 -3.266 -0.906 -0.350 C3 EYE 4 EYE C4 C4 C 0 1 Y N N 124.411 107.516 -41.634 -4.466 -0.231 -0.428 C4 EYE 5 EYE C5 C5 C 0 1 Y N N 124.764 106.648 -40.574 -4.487 1.155 -0.450 C5 EYE 6 EYE C6 C6 C 0 1 Y N N 124.878 105.262 -40.792 -3.313 1.875 -0.393 C6 EYE 7 EYE C7 C7 C 0 1 N N N 124.288 109.007 -41.411 -5.759 -1.003 -0.490 C7 EYE 8 EYE C8 C8 C 0 1 Y N N 124.390 103.442 -43.906 0.091 0.601 -0.188 C8 EYE 9 EYE C9 C9 C 0 1 Y N N 124.135 104.782 -44.311 -0.656 -0.588 -0.206 C9 EYE 10 EYE C10 C10 C 0 1 Y N N 123.798 105.033 -45.655 -0.012 -1.824 -0.155 C10 EYE 11 EYE C11 C11 C 0 1 Y N N 123.716 103.974 -46.567 1.351 -1.883 -0.086 C11 EYE 12 EYE C12 C12 C 0 1 Y N N 123.965 102.641 -46.179 2.107 -0.706 -0.067 C12 EYE 13 EYE C13 C13 C 0 1 Y N N 124.310 102.385 -44.834 1.476 0.534 -0.110 C13 EYE 14 EYE C14 C14 C 0 1 N N N 125.028 102.245 -41.752 -0.392 3.080 -0.246 C14 EYE 15 EYE C15 C15 C 0 1 Y N N 123.884 101.556 -47.158 3.581 -0.780 0.008 C15 EYE 16 EYE C16 C16 C 0 1 Y N N 123.618 101.623 -48.506 4.302 -1.918 0.056 C16 EYE 17 EYE C17 C17 C 0 1 Y N N 123.636 100.350 -49.146 5.668 -1.733 0.117 C17 EYE 18 EYE C18 C18 C 0 1 Y N N 123.919 99.322 -48.286 6.067 -0.457 0.119 C18 EYE 19 EYE S1 S1 S 0 1 Y N N 124.173 99.909 -46.661 4.667 0.604 0.040 S1 EYE 20 EYE C19 C19 C 0 1 N N N 124.016 97.874 -48.626 7.501 0.003 0.180 C19 EYE 21 EYE C20 C20 C 0 1 N N N 126.536 101.976 -41.726 -0.336 3.592 1.195 C20 EYE 22 EYE N2 N2 N 1 1 N N N 122.872 109.363 -41.213 -6.257 -1.233 0.873 N2 EYE 23 EYE C21 C21 C 0 1 N N N 122.662 110.771 -40.808 -7.517 -1.985 0.813 C21 EYE 24 EYE H1 H1 H 0 1 N N N 123.920 107.657 -43.733 -3.252 -1.986 -0.333 H1 EYE 25 EYE H2 H2 H 0 1 N N N 124.948 107.052 -39.589 -5.432 1.675 -0.512 H2 EYE 26 EYE H3 H3 H 0 1 N N N 125.141 104.603 -39.978 -3.341 2.955 -0.411 H3 EYE 27 EYE H4 H4 H 0 1 N N N 124.865 109.292 -40.519 -6.496 -0.432 -1.055 H4 EYE 28 EYE H5 H5 H 0 1 N N N 124.681 109.542 -42.288 -5.587 -1.961 -0.980 H5 EYE 29 EYE H6 H6 H 0 1 N N N 123.603 106.043 -45.983 -0.591 -2.735 -0.169 H6 EYE 30 EYE H7 H7 H 0 1 N N N 123.455 104.183 -47.594 1.847 -2.842 -0.053 H7 EYE 31 EYE H8 H8 H 0 1 N N N 124.514 101.374 -44.515 2.062 1.441 -0.095 H8 EYE 32 EYE H9 H9 H 0 1 N N N 124.676 102.401 -40.721 0.590 3.182 -0.707 H9 EYE 33 EYE H10 H10 H 0 1 N N N 124.518 101.372 -42.185 -1.121 3.662 -0.810 H10 EYE 34 EYE H11 H11 H 0 1 N N N 123.416 102.547 -49.027 3.847 -2.897 0.049 H11 EYE 35 EYE H12 H12 H 0 1 N N N 123.446 100.210 -50.200 6.364 -2.558 0.161 H12 EYE 36 EYE H13 H13 H 0 1 N N N 124.260 97.300 -47.720 7.895 0.100 -0.832 H13 EYE 37 EYE H14 H14 H 0 1 N N N 123.054 97.528 -49.032 7.552 0.968 0.684 H14 EYE 38 EYE H15 H15 H 0 1 N N N 124.806 97.726 -49.377 8.093 -0.727 0.732 H15 EYE 39 EYE H16 H16 H 0 1 N N N 126.739 101.081 -41.119 0.393 3.010 1.759 H16 EYE 40 EYE H17 H17 H 0 1 N N N 126.897 101.813 -42.752 -0.042 4.642 1.196 H17 EYE 41 EYE H18 H18 H 0 1 N N N 127.055 102.841 -41.288 -1.318 3.490 1.656 H18 EYE 42 EYE H19 H19 H 0 1 N N N 122.384 109.206 -42.072 -5.575 -1.761 1.396 H19 EYE 43 EYE H20 H20 H 0 1 N N N 122.494 108.770 -40.502 -6.416 -0.346 1.327 H20 EYE 44 EYE H21 H21 H 0 1 N N N 121.586 110.960 -40.680 -8.255 -1.415 0.248 H21 EYE 45 EYE H22 H22 H 0 1 N N N 123.183 110.961 -39.858 -7.346 -2.943 0.322 H22 EYE 46 EYE H23 H23 H 0 1 N N N 123.062 111.439 -41.585 -7.887 -2.156 1.824 H23 EYE 47 # # 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 EYE C17 C16 SING Y N 1 EYE C17 C18 DOUB Y N 2 EYE C19 C18 SING N N 3 EYE C16 C15 DOUB Y N 4 EYE C18 S1 SING Y N 5 EYE C15 S1 SING Y N 6 EYE C15 C12 SING N N 7 EYE C11 C12 DOUB Y N 8 EYE C11 C10 SING Y N 9 EYE C12 C13 SING Y N 10 EYE C10 C9 DOUB Y N 11 EYE C13 C8 DOUB Y N 12 EYE C9 C8 SING Y N 13 EYE C9 C2 SING Y N 14 EYE C8 N1 SING Y N 15 EYE C2 C3 DOUB Y N 16 EYE C2 C1 SING Y N 17 EYE C3 C4 SING Y N 18 EYE N1 C1 SING Y N 19 EYE N1 C14 SING N N 20 EYE C1 C6 DOUB Y N 21 EYE C14 C20 SING N N 22 EYE C4 C7 SING N N 23 EYE C4 C5 DOUB Y N 24 EYE C7 N2 SING N N 25 EYE N2 C21 SING N N 26 EYE C6 C5 SING Y N 27 EYE C3 H1 SING N N 28 EYE C5 H2 SING N N 29 EYE C6 H3 SING N N 30 EYE C7 H4 SING N N 31 EYE C7 H5 SING N N 32 EYE C10 H6 SING N N 33 EYE C11 H7 SING N N 34 EYE C13 H8 SING N N 35 EYE C14 H9 SING N N 36 EYE C14 H10 SING N N 37 EYE C16 H11 SING N N 38 EYE C17 H12 SING N N 39 EYE C19 H13 SING N N 40 EYE C19 H14 SING N N 41 EYE C19 H15 SING N N 42 EYE C20 H16 SING N N 43 EYE C20 H17 SING N N 44 EYE C20 H18 SING N N 45 EYE N2 H19 SING N N 46 EYE N2 H20 SING N N 47 EYE C21 H21 SING N N 48 EYE C21 H22 SING N N 49 EYE C21 H23 SING N N 50 # # 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 EYE InChI InChI 1.03 "InChI=1S/C21H22N2S/c1-4-23-19-9-6-15(13-22-3)11-18(19)17-8-7-16(12-20(17)23)21-10-5-14(2)24-21/h5-12,22H,4,13H2,1-3H3/p+1" EYE InChIKey InChI 1.03 AYQRLKNUUZAQQN-UHFFFAOYSA-O EYE SMILES_CANONICAL CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4" EYE SMILES CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4" EYE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C" EYE SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C" # _pdbx_chem_comp_identifier.comp_id EYE _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-(5-methylthiophen-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 EYE "Create component" 2018-05-04 RCSB EYE "Initial release" 2019-05-22 RCSB ##