data_E1K # _chem_comp.id E1K _chem_comp.name 6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-02-09 _chem_comp.pdbx_modified_date 2018-03-23 _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 247.743 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E1K _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 6FOT _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 E1K CAA C1 C 0 1 N N N 173.737 -50.603 51.939 -4.379 0.060 -0.408 CAA E1K 1 E1K CAB C2 C 0 1 N N N 173.847 -50.270 53.410 -4.113 -1.207 0.412 CAB E1K 2 E1K CAC C3 C 0 1 N N N 172.606 -49.504 53.810 -2.782 -1.804 -0.038 CAC E1K 3 E1K CAD C4 C 0 1 Y N N 172.360 -48.426 52.947 -1.695 -0.757 -0.014 CAD E1K 4 E1K CAF C5 C 0 1 Y N N 171.209 -46.391 52.567 0.601 -0.363 -0.007 CAF E1K 5 E1K CAG C6 C 0 1 Y N N 170.326 -45.395 52.994 1.918 -0.854 -0.012 CAG E1K 6 E1K CAH C7 C 0 1 Y N N 170.052 -44.307 52.157 2.965 0.018 -0.001 CAH E1K 7 E1K CAI C8 C 0 1 Y N N 170.638 -44.210 50.900 2.752 1.396 0.016 CAI E1K 8 E1K CAJ C9 C 0 1 Y N N 171.506 -45.200 50.474 1.489 1.906 0.022 CAJ E1K 9 E1K CAK C10 C 0 1 Y N N 171.786 -46.276 51.306 0.390 1.037 0.012 CAK E1K 10 E1K CAL C11 C 0 1 Y N N 172.650 -47.267 50.885 -0.937 1.520 0.020 CAL E1K 11 E1K CAM C12 C 0 1 Y N N 172.951 -48.355 51.679 -1.979 0.597 0.009 CAM E1K 12 E1K CAN C13 C 0 1 N N N 173.846 -49.304 51.177 -3.386 1.134 0.032 CAN E1K 13 E1K CAP C14 C 0 1 N N N 170.885 -47.565 54.694 -0.201 -2.634 -0.042 CAP E1K 14 E1K NAE N1 N 1 1 Y N N 171.507 -47.455 53.352 -0.445 -1.190 -0.020 NAE E1K 15 E1K NAO N2 N 0 1 N N N 173.217 -47.172 49.683 -1.196 2.882 0.038 NAO E1K 16 E1K CLA CL1 CL 0 0 N N N 168.992 -43.055 52.635 4.588 -0.596 -0.007 CLA E1K 17 E1K H1 H1 H 0 1 N N N 172.768 -51.081 51.732 -4.243 -0.153 -1.468 H1 E1K 18 E1K H2 H2 H 0 1 N N N 174.551 -51.282 51.645 -5.397 0.406 -0.230 H2 E1K 19 E1K H3 H3 H 0 1 N N N 173.919 -51.197 53.998 -4.061 -0.955 1.472 H3 E1K 20 E1K H4 H4 H 0 1 N N N 174.740 -49.653 53.587 -4.913 -1.928 0.243 H4 E1K 21 E1K H5 H5 H 0 1 N N N 172.739 -49.119 54.832 -2.509 -2.620 0.631 H5 E1K 22 E1K H6 H6 H 0 1 N N N 171.743 -50.185 53.784 -2.885 -2.190 -1.052 H6 E1K 23 E1K H7 H7 H 0 1 N N N 169.858 -45.465 53.965 2.099 -1.918 -0.025 H7 E1K 24 E1K H8 H8 H 0 1 N N N 170.417 -43.368 50.261 3.599 2.066 0.025 H8 E1K 25 E1K H9 H9 H 0 1 N N N 171.964 -45.136 49.498 1.336 2.975 0.035 H9 E1K 26 E1K H10 H10 H 0 1 N N N 173.618 -49.488 50.117 -3.456 1.987 -0.643 H10 E1K 27 E1K H11 H11 H 0 1 N N N 174.871 -48.917 51.270 -3.631 1.457 1.044 H11 E1K 28 E1K H12 H12 H 0 1 N N N 171.237 -48.483 55.188 -0.234 -2.992 -1.071 H12 E1K 29 E1K H13 H13 H 0 1 N N N 171.166 -46.692 55.301 0.780 -2.843 0.384 H13 E1K 30 E1K H14 H14 H 0 1 N N N 169.791 -47.602 54.589 -0.967 -3.142 0.544 H14 E1K 31 E1K H15 H15 H 0 1 N N N 173.810 -47.962 49.530 -0.462 3.515 0.045 H15 E1K 32 E1K H16 H16 H 0 1 N N N 172.506 -47.148 48.980 -2.112 3.201 0.043 H16 E1K 33 # 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 E1K NAO CAL SING N N 1 E1K CAJ CAI DOUB Y N 2 E1K CAJ CAK SING Y N 3 E1K CAL CAK DOUB Y N 4 E1K CAL CAM SING Y N 5 E1K CAI CAH SING Y N 6 E1K CAN CAM SING N N 7 E1K CAN CAA SING N N 8 E1K CAK CAF SING Y N 9 E1K CAM CAD DOUB Y N 10 E1K CAA CAB SING N N 11 E1K CAH CLA SING N N 12 E1K CAH CAG DOUB Y N 13 E1K CAF CAG SING Y N 14 E1K CAF NAE DOUB Y N 15 E1K CAD NAE SING Y N 16 E1K CAD CAC SING N N 17 E1K NAE CAP SING N N 18 E1K CAB CAC SING N N 19 E1K CAA H1 SING N N 20 E1K CAA H2 SING N N 21 E1K CAB H3 SING N N 22 E1K CAB H4 SING N N 23 E1K CAC H5 SING N N 24 E1K CAC H6 SING N N 25 E1K CAG H7 SING N N 26 E1K CAI H8 SING N N 27 E1K CAJ H9 SING N N 28 E1K CAN H10 SING N N 29 E1K CAN H11 SING N N 30 E1K CAP H12 SING N N 31 E1K CAP H13 SING N N 32 E1K CAP H14 SING N N 33 E1K NAO H15 SING N N 34 E1K NAO H16 SING N N 35 # 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 E1K InChI InChI 1.03 "InChI=1S/C14H15ClN2/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)17/h6-8,16H,2-5H2,1H3/p+1" E1K InChIKey InChI 1.03 NNLSQYGKFPZYHI-UHFFFAOYSA-O E1K SMILES_CANONICAL CACTVS 3.385 "C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13" E1K SMILES CACTVS 3.385 "C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13" E1K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1c2cc(ccc2c(c3c1CCCC3)N)Cl" E1K SMILES "OpenEye OEToolkits" 2.0.6 "C[n+]1c2cc(ccc2c(c3c1CCCC3)N)Cl" # 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 E1K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E1K "Create component" 2018-02-09 EBI E1K "Initial release" 2018-03-28 RCSB #