data_RTX # _chem_comp.id RTX _chem_comp.name "4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 10-DEBC _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 344.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RTX _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 4MED _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 RTX C39 C39 C 0 1 N N N 72.724 37.711 8.600 6.542 1.566 -1.027 C39 RTX 1 RTX C36 C36 C 0 1 N N N 74.047 36.917 8.482 5.230 1.485 -0.244 C36 RTX 2 RTX N33 N33 N 0 1 N N N 74.346 36.547 7.049 4.976 0.091 0.143 N33 RTX 3 RTX C37 C37 C 0 1 N N N 74.677 37.683 6.139 5.984 -0.382 1.101 C37 RTX 4 RTX C45 C45 C 0 1 N N N 74.262 39.139 6.550 5.939 -1.909 1.176 C45 RTX 5 RTX C30 C30 C 0 1 N N N 75.457 35.529 6.980 3.620 -0.066 0.685 C30 RTX 6 RTX C27 C27 C 0 1 N N N 75.209 34.349 5.978 2.606 -0.041 -0.461 C27 RTX 7 RTX C24 C24 C 0 1 N N N 76.332 34.169 4.882 1.207 -0.328 0.090 C24 RTX 8 RTX C1 C1 C 0 1 N N N 76.127 35.214 3.751 0.194 -0.304 -1.056 C1 RTX 9 RTX N2 N2 N 0 1 N N N 76.276 35.122 2.352 -1.145 -0.578 -0.529 N2 RTX 10 RTX C11 C11 C 0 1 Y N N 76.434 34.005 1.550 -1.981 0.462 -0.091 C11 RTX 11 RTX C12 C12 C 0 1 Y N N 76.698 32.722 2.008 -1.688 1.778 -0.405 C12 RTX 12 RTX C13 C13 C 0 1 Y N N 76.811 31.684 1.074 -2.524 2.793 0.030 C13 RTX 13 RTX CL1 CL1 CL 0 0 N N N 77.127 30.191 1.544 -2.160 4.444 -0.362 CL1 RTX 14 RTX C14 C14 C 0 1 Y N N 76.675 31.814 -0.297 -3.648 2.490 0.776 C14 RTX 15 RTX C15 C15 C 0 1 Y N N 76.411 33.062 -0.762 -3.944 1.177 1.093 C15 RTX 16 RTX C10 C10 C 0 1 Y N N 76.276 34.093 0.135 -3.112 0.155 0.663 C10 RTX 17 RTX O9 O9 O 0 1 N N N 75.985 35.265 -0.473 -3.400 -1.134 0.979 O9 RTX 18 RTX C8 C8 C 0 1 Y N N 75.628 36.324 0.292 -2.777 -2.143 0.318 C8 RTX 19 RTX C3 C3 C 0 1 Y N N 75.828 36.274 1.666 -1.640 -1.891 -0.450 C3 RTX 20 RTX C4 C4 C 0 1 Y N N 75.396 37.465 2.313 -1.007 -2.923 -1.119 C4 RTX 21 RTX C5 C5 C 0 1 Y N N 74.885 38.609 1.717 -1.507 -4.211 -1.028 C5 RTX 22 RTX C6 C6 C 0 1 Y N N 74.762 38.569 0.361 -2.635 -4.464 -0.271 C6 RTX 23 RTX C7 C7 C 0 1 Y N N 75.139 37.436 -0.334 -3.273 -3.434 0.397 C7 RTX 24 RTX H1 H1 H 0 1 N N N 72.539 37.962 9.655 7.360 1.207 -0.403 H1 RTX 25 RTX H2 H2 H 0 1 N N N 72.798 38.637 8.010 6.470 0.948 -1.922 H2 RTX 26 RTX H3 H3 H 0 1 N N N 71.894 37.099 8.219 6.731 2.600 -1.314 H3 RTX 27 RTX H4 H4 H 0 1 N N N 73.966 35.997 9.079 5.302 2.103 0.650 H4 RTX 28 RTX H5 H5 H 0 1 N N N 74.870 37.535 8.871 4.412 1.844 -0.869 H5 RTX 29 RTX H7 H7 H 0 1 N N N 74.195 37.472 5.173 6.974 -0.063 0.773 H7 RTX 30 RTX H8 H8 H 0 1 N N N 75.770 37.684 6.011 5.774 0.037 2.085 H8 RTX 31 RTX H9 H9 H 0 1 N N N 74.582 39.846 5.770 6.164 -2.328 0.195 H9 RTX 32 RTX H10 H10 H 0 1 N N N 73.169 39.190 6.665 6.677 -2.259 1.898 H10 RTX 33 RTX H11 H11 H 0 1 N N N 74.744 39.402 7.503 4.945 -2.228 1.489 H11 RTX 34 RTX H12 H12 H 0 1 N N N 75.592 35.102 7.985 3.548 -1.016 1.214 H12 RTX 35 RTX H13 H13 H 0 1 N N N 76.378 36.048 6.676 3.408 0.751 1.375 H13 RTX 36 RTX H14 H14 H 0 1 N N N 74.254 34.531 5.464 2.616 0.940 -0.934 H14 RTX 37 RTX H15 H15 H 0 1 N N N 75.142 33.416 6.557 2.870 -0.802 -1.195 H15 RTX 38 RTX H16 H16 H 0 1 N N N 76.272 33.155 4.459 1.197 -1.310 0.563 H16 RTX 39 RTX H17 H17 H 0 1 N N N 77.320 34.317 5.342 0.943 0.432 0.825 H17 RTX 40 RTX H18 H18 H 0 1 N N N 76.802 36.036 4.031 0.204 0.678 -1.529 H18 RTX 41 RTX H19 H19 H 0 1 N N N 75.083 35.536 3.881 0.458 -1.064 -1.791 H19 RTX 42 RTX H20 H20 H 0 1 N N N 76.814 32.527 3.064 -0.809 2.012 -0.988 H20 RTX 43 RTX H21 H21 H 0 1 N N N 76.774 30.968 -0.961 -4.298 3.284 1.114 H21 RTX 44 RTX H22 H22 H 0 1 N N N 76.309 33.241 -1.822 -4.823 0.947 1.676 H22 RTX 45 RTX H23 H23 H 0 1 N N N 75.475 37.480 3.390 -0.125 -2.725 -1.710 H23 RTX 46 RTX H24 H24 H 0 1 N N N 74.602 39.478 2.293 -1.015 -5.019 -1.549 H24 RTX 47 RTX H25 H25 H 0 1 N N N 74.370 39.423 -0.171 -3.023 -5.469 -0.204 H25 RTX 48 RTX H26 H26 H 0 1 N N N 75.044 37.429 -1.410 -4.157 -3.637 0.984 H26 RTX 49 # # 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 RTX C15 C14 DOUB Y N 1 RTX C15 C10 SING Y N 2 RTX O9 C10 SING N N 3 RTX O9 C8 SING N N 4 RTX C7 C8 DOUB Y N 5 RTX C7 C6 SING Y N 6 RTX C14 C13 SING Y N 7 RTX C10 C11 DOUB Y N 8 RTX C8 C3 SING Y N 9 RTX C6 C5 DOUB Y N 10 RTX C13 CL1 SING N N 11 RTX C13 C12 DOUB Y N 12 RTX C11 C12 SING Y N 13 RTX C11 N2 SING N N 14 RTX C3 C4 DOUB Y N 15 RTX C3 N2 SING N N 16 RTX C5 C4 SING Y N 17 RTX N2 C1 SING N N 18 RTX C1 C24 SING N N 19 RTX C24 C27 SING N N 20 RTX C27 C30 SING N N 21 RTX C37 C45 SING N N 22 RTX C37 N33 SING N N 23 RTX C30 N33 SING N N 24 RTX N33 C36 SING N N 25 RTX C36 C39 SING N N 26 RTX C39 H1 SING N N 27 RTX C39 H2 SING N N 28 RTX C39 H3 SING N N 29 RTX C36 H4 SING N N 30 RTX C36 H5 SING N N 31 RTX C37 H7 SING N N 32 RTX C37 H8 SING N N 33 RTX C45 H9 SING N N 34 RTX C45 H10 SING N N 35 RTX C45 H11 SING N N 36 RTX C30 H12 SING N N 37 RTX C30 H13 SING N N 38 RTX C27 H14 SING N N 39 RTX C27 H15 SING N N 40 RTX C24 H16 SING N N 41 RTX C24 H17 SING N N 42 RTX C1 H18 SING N N 43 RTX C1 H19 SING N N 44 RTX C12 H20 SING N N 45 RTX C14 H21 SING N N 46 RTX C15 H22 SING N N 47 RTX C4 H23 SING N N 48 RTX C5 H24 SING N N 49 RTX C6 H25 SING N N 50 RTX C7 H26 SING N N 51 # # 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 RTX SMILES ACDLabs 12.01 "Clc2cc1N(c3c(Oc1cc2)cccc3)CCCCN(CC)CC" RTX InChI InChI 1.03 "InChI=1S/C20H25ClN2O/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3" RTX InChIKey InChI 1.03 GYBXAGDWMCJZJK-UHFFFAOYSA-N RTX SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCCCN1c2ccccc2Oc3ccc(Cl)cc13" RTX SMILES CACTVS 3.385 "CCN(CC)CCCCN1c2ccccc2Oc3ccc(Cl)cc13" RTX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCCCN1c2ccccc2Oc3c1cc(cc3)Cl" RTX SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCCCN1c2ccccc2Oc3c1cc(cc3)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 RTX "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine" RTX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-chloranylphenoxazin-10-yl)-N,N-diethyl-butan-1-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 RTX "Create component" 2013-09-10 PDBJ RTX "Initial release" 2014-02-26 RCSB RTX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RTX _pdbx_chem_comp_synonyms.name 10-DEBC _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##