data_LEK # _chem_comp.id LEK _chem_comp.name "1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-09 _chem_comp.pdbx_modified_date 2020-02-14 _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 321.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LEK _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 6SI0 _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 LEK C4 C1 C 0 1 Y N N 91.434 97.445 -40.399 -4.300 -1.055 -0.429 C4 LEK 1 LEK C5 C2 C 0 1 Y N N 91.136 98.307 -41.455 -4.210 0.328 -0.428 C5 LEK 2 LEK C6 C3 C 0 1 N N N 91.082 99.799 -41.240 -5.464 1.161 -0.498 C6 LEK 3 LEK N1 N1 N 0 1 N N N 89.729 100.304 -40.983 -5.946 1.436 0.862 N1 LEK 4 LEK C7 C4 C 0 1 N N N 89.747 101.708 -40.564 -7.169 2.249 0.833 C7 LEK 5 LEK C8 C5 C 0 1 Y N N 90.924 97.774 -42.723 -2.979 0.944 -0.364 C8 LEK 6 LEK N2 N2 N 0 1 Y N N 91.371 91.023 -46.493 4.585 -0.622 -0.048 N2 LEK 7 LEK C9 C6 C 0 1 Y N N 91.022 96.407 -42.945 -1.822 0.172 -0.299 C9 LEK 8 LEK C10 C7 C 0 1 Y N N 90.900 95.553 -44.117 -0.387 0.501 -0.222 C10 LEK 9 LEK C11 C8 C 0 1 Y N N 90.606 95.770 -45.460 0.318 1.703 -0.188 C11 LEK 10 LEK C12 C9 C 0 1 Y N N 90.601 94.700 -46.343 1.682 1.695 -0.114 C12 LEK 11 LEK C13 C10 C 0 1 Y N N 90.899 93.402 -45.910 2.378 0.484 -0.073 C13 LEK 12 LEK C14 C11 C 0 1 Y N N 90.947 92.286 -46.869 3.858 0.485 0.006 C14 LEK 13 LEK C15 C12 C 0 1 Y N N 90.609 92.371 -48.183 4.585 1.613 0.140 C15 LEK 14 LEK C3 C13 C 0 1 Y N N 91.539 96.074 -40.592 -3.163 -1.832 -0.359 C3 LEK 15 LEK C2 C14 C 0 1 Y N N 91.339 95.566 -41.871 -1.910 -1.229 -0.299 C2 LEK 16 LEK C18 C15 C 0 1 Y N N 91.170 94.247 -43.686 0.300 -0.723 -0.181 C18 LEK 17 LEK N N3 N 0 1 Y N N 91.432 94.258 -42.324 -0.629 -1.747 -0.228 N LEK 18 LEK C1 C16 C 0 1 N N N 91.831 93.104 -41.520 -0.304 -3.175 -0.205 C1 LEK 19 LEK C C17 C 0 1 N N N 93.321 92.909 -41.515 -0.269 -3.668 1.243 C LEK 20 LEK C17 C18 C 0 1 Y N N 91.181 93.172 -44.565 1.687 -0.723 -0.106 C17 LEK 21 LEK C16 C19 C 0 1 Y N N 91.360 90.174 -47.476 5.864 -0.490 0.031 C16 LEK 22 LEK S S1 S 0 1 Y N N 90.825 90.860 -48.945 6.286 1.158 0.192 S LEK 23 LEK H1 H1 H 0 1 N N N 91.586 97.853 -39.411 -5.269 -1.529 -0.480 H1 LEK 24 LEK H2 H2 H 0 1 N N N 91.717 100.050 -40.378 -5.247 2.102 -1.004 H2 LEK 25 LEK H3 H3 H 0 1 N N N 91.474 100.295 -42.140 -6.230 0.619 -1.053 H3 LEK 26 LEK H4 H4 H 0 1 N N N 89.188 100.222 -41.820 -6.093 0.579 1.374 H4 LEK 27 LEK H6 H6 H 0 1 N N N 88.718 102.050 -40.381 -7.504 2.438 1.853 H6 LEK 28 LEK H7 H7 H 0 1 N N N 90.336 101.807 -39.640 -6.964 3.197 0.336 H7 LEK 29 LEK H8 H8 H 0 1 N N N 90.202 102.321 -41.356 -7.948 1.714 0.288 H8 LEK 30 LEK H9 H9 H 0 1 N N N 90.680 98.432 -43.544 -2.911 2.022 -0.364 H9 LEK 31 LEK H10 H10 H 0 1 N N N 90.383 96.766 -45.813 -0.215 2.642 -0.220 H10 LEK 32 LEK H11 H11 H 0 1 N N N 90.363 94.871 -47.382 2.225 2.628 -0.088 H11 LEK 33 LEK H12 H12 H 0 1 N N N 90.255 93.266 -48.674 4.194 2.618 0.203 H12 LEK 34 LEK H13 H13 H 0 1 N N N 91.771 95.417 -39.767 -3.244 -2.909 -0.356 H13 LEK 35 LEK H14 H14 H 0 1 N N N 91.489 93.257 -40.486 -1.062 -3.730 -0.759 H14 LEK 36 LEK H15 H15 H 0 1 N N N 91.356 92.202 -41.933 0.671 -3.333 -0.666 H15 LEK 37 LEK H16 H16 H 0 1 N N N 93.575 92.033 -40.900 0.489 -3.114 1.797 H16 LEK 38 LEK H17 H17 H 0 1 N N N 93.673 92.748 -42.545 -1.244 -3.510 1.704 H17 LEK 39 LEK H18 H18 H 0 1 N N N 93.806 93.803 -41.097 -0.027 -4.731 1.260 H18 LEK 40 LEK H19 H19 H 0 1 N N N 91.404 92.176 -44.213 2.228 -1.657 -0.074 H19 LEK 41 LEK H20 H20 H 0 1 N N N 91.658 89.141 -47.375 6.570 -1.307 0.001 H20 LEK 42 # # 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 LEK S C15 SING Y N 1 LEK S C16 SING Y N 2 LEK C15 C14 DOUB Y N 3 LEK C16 N2 DOUB Y N 4 LEK C14 N2 SING Y N 5 LEK C14 C13 SING N N 6 LEK C12 C13 DOUB Y N 7 LEK C12 C11 SING Y N 8 LEK C13 C17 SING Y N 9 LEK C11 C10 DOUB Y N 10 LEK C17 C18 DOUB Y N 11 LEK C10 C18 SING Y N 12 LEK C10 C9 SING Y N 13 LEK C18 N SING Y N 14 LEK C9 C8 DOUB Y N 15 LEK C9 C2 SING Y N 16 LEK C8 C5 SING Y N 17 LEK N C2 SING Y N 18 LEK N C1 SING N N 19 LEK C2 C3 DOUB Y N 20 LEK C1 C SING N N 21 LEK C5 C6 SING N N 22 LEK C5 C4 DOUB Y N 23 LEK C6 N1 SING N N 24 LEK N1 C7 SING N N 25 LEK C3 C4 SING Y N 26 LEK C4 H1 SING N N 27 LEK C6 H2 SING N N 28 LEK C6 H3 SING N N 29 LEK N1 H4 SING N N 30 LEK C7 H6 SING N N 31 LEK C7 H7 SING N N 32 LEK C7 H8 SING N N 33 LEK C8 H9 SING N N 34 LEK C11 H10 SING N N 35 LEK C12 H11 SING N N 36 LEK C15 H12 SING N N 37 LEK C3 H13 SING N N 38 LEK C1 H14 SING N N 39 LEK C1 H15 SING N N 40 LEK C H16 SING N N 41 LEK C H17 SING N N 42 LEK C H18 SING N N 43 LEK C17 H19 SING N N 44 LEK C16 H20 SING N N 45 # # 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 LEK InChI InChI 1.03 "InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3" LEK InChIKey InChI 1.03 BYZRRANZUUJGLQ-UHFFFAOYSA-N LEK SMILES_CANONICAL CACTVS 3.385 "CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4" LEK SMILES CACTVS 3.385 "CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4" LEK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC" LEK SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC" # _pdbx_chem_comp_identifier.comp_id LEK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[9-ethyl-7-(1,3-thiazol-4-yl)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 LEK "Create component" 2019-08-09 EBI LEK "Initial release" 2020-02-19 RCSB ##