data_E2L # _chem_comp.id E2L _chem_comp.name "2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-05-22 _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 342.862 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2L _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 6L14 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E2L C4 C1 C 0 1 Y N N 32.768 120.049 -0.522 -1.364 -2.999 0.997 C4 E2L 1 E2L C5 C2 C 0 1 Y N N 33.584 119.268 0.154 -2.000 -4.198 0.724 C5 E2L 2 E2L C6 C3 C 0 1 Y N N 33.627 119.303 1.679 -3.026 -4.243 -0.200 C6 E2L 3 E2L C7 C4 C 0 1 Y N N 32.849 120.134 2.331 -3.424 -3.093 -0.858 C7 E2L 4 E2L C8 C5 C 0 1 Y N N 31.919 121.043 1.554 -2.792 -1.888 -0.594 C8 E2L 5 E2L C10 C6 C 0 1 Y N N 30.214 122.777 1.629 -2.785 0.453 -0.778 C10 E2L 6 E2L C13 C7 C 0 1 Y N N 28.420 124.524 0.407 -1.977 2.936 0.161 C13 E2L 7 E2L C15 C8 C 0 1 Y N N 29.369 123.680 2.480 -3.410 1.604 -1.229 C15 E2L 8 E2L C17 C9 C 0 1 N N N 29.871 121.140 -2.606 1.304 -0.647 0.350 C17 E2L 9 E2L C20 C10 C 0 1 N N N 29.278 123.305 -4.638 5.115 -0.741 0.892 C20 E2L 10 E2L C21 C11 C 0 1 N N S 30.529 122.407 -4.790 3.793 -0.672 0.123 C21 E2L 11 E2L C22 C12 C 0 1 N N N 30.855 122.077 -6.259 3.791 0.572 -0.769 C22 E2L 12 E2L C24 C13 C 0 1 N N N 29.507 123.957 -7.045 6.203 0.486 -0.991 C24 E2L 13 E2L C18 C14 C 0 1 N N N 30.309 121.058 -4.080 2.629 -0.591 1.113 C18 E2L 14 E2L C1 C15 C 0 1 N N N 30.910 121.962 -1.899 0.141 -0.567 1.341 C1 E2L 15 E2L N2 N1 N 0 1 N N N 30.938 121.884 -0.443 -1.127 -0.621 0.610 N2 E2L 16 E2L N23 N2 N 0 1 N N N 30.804 123.262 -7.101 4.920 0.505 -1.706 N23 E2L 17 E2L C11 C16 C 0 1 Y N N 30.127 122.785 0.316 -1.752 0.551 0.152 C11 E2L 18 E2L C3 C17 C 0 1 Y N N 31.854 121.014 0.233 -1.759 -1.846 0.341 C3 E2L 19 E2L C12 C18 C 0 1 Y N N 29.141 123.739 -0.346 -1.349 1.790 0.619 C12 E2L 20 E2L C19 C19 C 0 1 N N N 29.217 124.479 -5.623 6.277 -0.762 -0.105 C19 E2L 21 E2L CL1 CL1 CL 0 0 N N N 27.293 125.670 -0.334 -1.476 4.492 0.744 CL1 E2L 22 E2L C14 C20 C 0 1 Y N N 28.539 124.502 1.910 -3.006 2.841 -0.758 C14 E2L 23 E2L O9 O1 O 0 1 N N N 31.098 121.913 2.284 -3.180 -0.761 -1.243 O9 E2L 24 E2L H1 H1 H 0 1 N N N 32.744 120.008 -1.601 -0.565 -2.963 1.722 H1 E2L 25 E2L H2 H2 H 0 1 N N N 34.234 118.591 -0.380 -1.693 -5.100 1.234 H2 E2L 26 E2L H3 H3 H 0 1 N N N 34.294 118.647 2.219 -3.521 -5.180 -0.409 H3 E2L 27 E2L H4 H4 H 0 1 N N N 32.871 120.170 3.410 -4.227 -3.134 -1.580 H4 E2L 28 E2L H5 H5 H 0 1 N N N 29.450 123.647 3.556 -4.212 1.536 -1.948 H5 E2L 29 E2L H6 H6 H 0 1 N N N 28.886 121.624 -2.528 1.249 0.191 -0.344 H6 E2L 30 E2L H7 H7 H 0 1 N N N 29.820 120.132 -2.168 1.245 -1.584 -0.205 H7 E2L 31 E2L H8 H8 H 0 1 N N N 29.269 123.712 -3.616 5.206 0.131 1.540 H8 E2L 32 E2L H9 H9 H 0 1 N N N 28.386 122.680 -4.791 5.137 -1.648 1.497 H9 E2L 33 E2L H10 H10 H 0 1 N N N 31.392 122.916 -4.336 3.684 -1.563 -0.495 H10 E2L 34 E2L H11 H11 H 0 1 N N N 30.124 121.344 -6.630 2.857 0.617 -1.328 H11 E2L 35 E2L H12 H12 H 0 1 N N N 31.866 121.646 -6.312 3.886 1.464 -0.149 H12 E2L 36 E2L H13 H13 H 0 1 N N N 29.525 124.807 -7.743 7.020 0.468 -1.712 H13 E2L 37 E2L H14 H14 H 0 1 N N N 28.711 123.257 -7.340 6.285 1.378 -0.370 H14 E2L 38 E2L H15 H15 H 0 1 N N N 29.533 120.508 -4.633 2.689 0.345 1.669 H15 E2L 39 E2L H16 H16 H 0 1 N N N 31.254 120.497 -4.120 2.684 -1.430 1.808 H16 E2L 40 E2L H17 H17 H 0 1 N N N 31.895 121.640 -2.268 0.196 -1.406 2.035 H17 E2L 41 E2L H18 H18 H 0 1 N N N 30.743 123.014 -2.172 0.201 0.369 1.896 H18 E2L 42 E2L H20 H20 H 0 1 N N N 30.977 122.988 -8.047 4.886 1.266 -2.367 H20 E2L 43 E2L H21 H21 H 0 1 N N N 29.040 123.765 -1.421 -0.546 1.863 1.338 H21 E2L 44 E2L H22 H22 H 0 1 N N N 29.969 125.232 -5.346 7.223 -0.767 0.437 H22 E2L 45 E2L H23 H23 H 0 1 N N N 28.216 124.933 -5.594 6.207 -1.654 -0.726 H23 E2L 46 E2L H24 H24 H 0 1 N N N 27.937 125.167 2.511 -3.495 3.736 -1.112 H24 E2L 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 E2L N23 C24 SING N N 1 E2L N23 C22 SING N N 2 E2L C24 C19 SING N N 3 E2L C22 C21 SING N N 4 E2L C19 C20 SING N N 5 E2L C21 C20 SING N N 6 E2L C21 C18 SING N N 7 E2L C18 C17 SING N N 8 E2L C17 C1 SING N N 9 E2L C1 N2 SING N N 10 E2L C4 C5 DOUB Y N 11 E2L C4 C3 SING Y N 12 E2L N2 C3 SING N N 13 E2L N2 C11 SING N N 14 E2L C12 C11 SING Y N 15 E2L C12 C13 DOUB Y N 16 E2L CL1 C13 SING N N 17 E2L C5 C6 SING Y N 18 E2L C3 C8 DOUB Y N 19 E2L C11 C10 DOUB Y N 20 E2L C13 C14 SING Y N 21 E2L C8 O9 SING N N 22 E2L C8 C7 SING Y N 23 E2L C10 O9 SING N N 24 E2L C10 C15 SING Y N 25 E2L C6 C7 DOUB Y N 26 E2L C14 C15 DOUB Y N 27 E2L C4 H1 SING N N 28 E2L C5 H2 SING N N 29 E2L C6 H3 SING N N 30 E2L C7 H4 SING N N 31 E2L C15 H5 SING N N 32 E2L C17 H6 SING N N 33 E2L C17 H7 SING N N 34 E2L C20 H8 SING N N 35 E2L C20 H9 SING N N 36 E2L C21 H10 SING N N 37 E2L C22 H11 SING N N 38 E2L C22 H12 SING N N 39 E2L C24 H13 SING N N 40 E2L C24 H14 SING N N 41 E2L C18 H15 SING N N 42 E2L C18 H16 SING N N 43 E2L C1 H17 SING N N 44 E2L C1 H18 SING N N 45 E2L N23 H20 SING N N 46 E2L C12 H21 SING N N 47 E2L C19 H22 SING N N 48 E2L C19 H23 SING N N 49 E2L C14 H24 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 E2L InChI InChI 1.03 "InChI=1S/C20H23ClN2O/c21-16-9-10-20-18(13-16)23(17-7-1-2-8-19(17)24-20)12-4-6-15-5-3-11-22-14-15/h1-2,7-10,13,15,22H,3-6,11-12,14H2/t15-/m0/s1" E2L InChIKey InChI 1.03 WQNGMCVEBYRHCN-HNNXBMFYSA-N E2L SMILES_CANONICAL CACTVS 3.385 "Clc1ccc2Oc3ccccc3N(CCC[C@@H]4CCCNC4)c2c1" E2L SMILES CACTVS 3.385 "Clc1ccc2Oc3ccccc3N(CCC[CH]4CCCNC4)c2c1" E2L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCC[C@@H]4CCCNC4" E2L SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCCC4CCCNC4" # _pdbx_chem_comp_identifier.comp_id E2L _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 "2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E2L "Create component" 2019-10-02 PDBJ E2L "Initial release" 2020-05-27 RCSB ##