data_E2W # _chem_comp.id E2W _chem_comp.name "6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-14 _chem_comp.pdbx_modified_date 2018-08-24 _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 426.939 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2W _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 6FQN _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 E2W C1 C1 C 0 1 Y N N 49.074 -29.074 27.051 4.824 -2.565 -1.518 C1 E2W 1 E2W C10 C2 C 0 1 N N N 52.412 -32.496 28.523 -6.188 1.579 -0.790 C10 E2W 2 E2W C11 C3 C 0 1 N N N 55.392 -30.802 25.975 2.787 2.854 1.321 C11 E2W 3 E2W C12 C4 C 0 1 N N N 55.860 -32.069 25.250 3.666 4.102 1.359 C12 E2W 4 E2W C13 C5 C 0 1 N N N 54.865 -32.642 24.227 4.080 4.444 -0.078 C13 E2W 5 E2W C14 C6 C 0 1 N N N 53.440 -32.716 24.663 5.068 3.381 -0.557 C14 E2W 6 E2W C15 C7 C 0 1 N N N 54.427 -28.033 28.849 0.652 0.148 0.853 C15 E2W 7 E2W C16 C8 C 0 1 N N N 55.951 -28.179 29.179 -0.465 -0.224 1.831 C16 E2W 8 E2W C17 C9 C 0 1 N N N 56.293 -28.725 30.600 -1.800 -0.277 1.085 C17 E2W 9 E2W C18 C10 C 0 1 N N N 55.878 -30.127 30.995 -2.916 -0.649 2.062 C18 E2W 10 E2W C19 C11 C 0 1 Y N N 54.355 -30.392 30.859 -4.231 -0.701 1.328 C19 E2W 11 E2W C2 C12 C 0 1 Y N N 49.889 -28.131 27.702 3.777 -2.879 -0.653 C2 E2W 12 E2W C20 C13 C 0 1 Y N N 53.412 -29.758 31.693 -4.999 -1.848 1.386 C20 E2W 13 E2W C21 C14 C 0 1 Y N N 52.047 -30.036 31.496 -6.207 -1.888 0.707 C21 E2W 14 E2W C22 C15 C 0 1 Y N N 51.686 -30.918 30.484 -6.600 -0.764 -0.010 C22 E2W 15 E2W C23 C16 C 0 1 Y N N 52.703 -31.490 29.693 -5.774 0.351 -0.022 C23 E2W 16 E2W C3 C17 C 0 1 Y N N 51.229 -28.231 27.658 3.162 -1.907 0.080 C3 E2W 17 E2W C4 C18 C 0 1 Y N N 51.852 -29.338 26.916 3.588 -0.578 -0.038 C4 E2W 18 E2W C5 C19 C 0 1 Y N N 51.032 -30.263 26.266 4.651 -0.255 -0.915 C5 E2W 19 E2W C6 C20 C 0 1 Y N N 49.666 -30.150 26.327 5.264 -1.284 -1.650 C6 E2W 20 E2W C7 C21 C 0 1 Y N N 53.293 -29.491 26.857 2.979 0.463 0.699 C7 E2W 21 E2W C8 C22 C 0 1 Y N N 53.801 -30.626 26.066 3.454 1.760 0.530 C8 E2W 22 E2W C9 C23 C 0 1 Y N N 52.948 -31.487 25.461 4.501 1.998 -0.344 C9 E2W 23 E2W N10 N1 N 0 1 Y N N 51.560 -31.308 25.562 5.060 1.010 -1.021 N10 E2W 24 E2W N11 N2 N 0 1 N N N 54.274 -28.575 27.439 1.933 0.199 1.570 N11 E2W 25 E2W N24 N3 N 0 1 Y N N 53.987 -31.204 29.906 -4.635 0.350 0.642 N24 E2W 26 E2W N25 N4 N 0 1 N N N 51.044 -33.019 28.462 -5.670 1.497 -2.162 N25 E2W 27 E2W O25 O1 O 0 1 N N N 50.966 -33.869 27.314 -6.054 2.675 -2.939 O25 E2W 28 E2W O26 O2 O 0 1 N N N 50.322 -31.231 30.241 -7.776 -0.757 -0.692 O26 E2W 29 E2W CL2 CL1 CL 0 0 N N N 49.092 -26.793 28.567 3.250 -4.527 -0.507 CL2 E2W 30 E2W H1 H1 H 0 1 N N N 47.999 -28.983 27.100 5.295 -3.351 -2.089 H1 E2W 31 E2W H2 H2 H 0 1 N N N 53.096 -33.350 28.633 -7.276 1.641 -0.816 H2 E2W 32 E2W H3 H3 H 0 1 N N N 52.620 -31.980 27.574 -5.785 2.467 -0.302 H3 E2W 33 E2W H4 H4 H 0 1 N N N 55.792 -30.827 26.999 2.613 2.506 2.339 H4 E2W 34 E2W H5 H5 H 0 1 N N N 55.802 -29.932 25.442 1.832 3.102 0.858 H5 E2W 35 E2W H6 H6 H 0 1 N N N 56.053 -32.843 26.007 3.106 4.933 1.788 H6 E2W 36 E2W H7 H7 H 0 1 N N N 56.795 -31.833 24.720 4.554 3.908 1.961 H7 E2W 37 E2W H8 H8 H 0 1 N N N 55.192 -33.662 23.976 3.205 4.452 -0.728 H8 E2W 38 E2W H9 H9 H 0 1 N N N 54.908 -32.011 23.327 4.558 5.423 -0.093 H9 E2W 39 E2W H10 H10 H 0 1 N N N 52.811 -32.817 23.766 5.261 3.523 -1.620 H10 E2W 40 E2W H11 H11 H 0 1 N N N 53.321 -33.607 25.297 6.002 3.484 -0.005 H11 E2W 41 E2W H12 H12 H 0 1 N N N 54.122 -26.977 28.892 0.707 -0.600 0.063 H12 E2W 42 E2W H13 H13 H 0 1 N N N 53.821 -28.619 29.556 0.441 1.124 0.416 H13 E2W 43 E2W H14 H14 H 0 1 N N N 56.391 -28.864 28.440 -0.254 -1.200 2.268 H14 E2W 44 E2W H15 H15 H 0 1 N N N 56.414 -27.186 29.079 -0.520 0.524 2.622 H15 E2W 45 E2W H16 H16 H 0 1 N N N 57.387 -28.677 30.703 -2.010 0.699 0.647 H16 E2W 46 E2W H17 H17 H 0 1 N N N 55.826 -28.040 31.324 -1.745 -1.025 0.294 H17 E2W 47 E2W H18 H18 H 0 1 N N N 56.413 -30.841 30.352 -2.705 -1.625 2.500 H18 E2W 48 E2W H19 H19 H 0 1 N N N 56.166 -30.291 32.044 -2.971 0.099 2.853 H19 E2W 49 E2W H20 H20 H 0 1 N N N 53.730 -29.074 32.466 -4.663 -2.703 1.953 H20 E2W 50 E2W H21 H21 H 0 1 N N N 51.295 -29.574 32.118 -6.828 -2.772 0.735 H21 E2W 51 E2W H22 H22 H 0 1 N N N 51.845 -27.503 28.165 2.352 -2.161 0.748 H22 E2W 52 E2W H23 H23 H 0 1 N N N 49.040 -30.875 25.827 6.077 -1.057 -2.325 H23 E2W 53 E2W H24 H24 H 0 1 N N N 55.151 -29.020 27.259 2.095 -0.656 2.081 H24 E2W 54 E2W H25 H25 H 0 1 N N N 50.393 -32.265 28.375 -5.978 0.649 -2.614 H25 E2W 55 E2W H26 H26 H 0 1 N N N 50.089 -34.227 27.243 -5.734 2.666 -3.852 H26 E2W 56 E2W H27 H27 H 0 1 N N N 49.774 -30.763 30.860 -8.529 -0.442 -0.173 H27 E2W 57 # 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 E2W C13 C14 SING N N 1 E2W C13 C12 SING N N 2 E2W C14 C9 SING N N 3 E2W C12 C11 SING N N 4 E2W C9 N10 DOUB Y N 5 E2W C9 C8 SING Y N 6 E2W N10 C5 SING Y N 7 E2W C11 C8 SING N N 8 E2W C8 C7 DOUB Y N 9 E2W C5 C6 DOUB Y N 10 E2W C5 C4 SING Y N 11 E2W C6 C1 SING Y N 12 E2W C7 C4 SING Y N 13 E2W C7 N11 SING N N 14 E2W C4 C3 DOUB Y N 15 E2W C1 C2 DOUB Y N 16 E2W O25 N25 SING N N 17 E2W N11 C15 SING N N 18 E2W C3 C2 SING Y N 19 E2W C2 CL2 SING N N 20 E2W N25 C10 SING N N 21 E2W C10 C23 SING N N 22 E2W C15 C16 SING N N 23 E2W C16 C17 SING N N 24 E2W C23 N24 DOUB Y N 25 E2W C23 C22 SING Y N 26 E2W N24 C19 SING Y N 27 E2W O26 C22 SING N N 28 E2W C22 C21 DOUB Y N 29 E2W C17 C18 SING N N 30 E2W C19 C18 SING N N 31 E2W C19 C20 DOUB Y N 32 E2W C21 C20 SING Y N 33 E2W C1 H1 SING N N 34 E2W C10 H2 SING N N 35 E2W C10 H3 SING N N 36 E2W C11 H4 SING N N 37 E2W C11 H5 SING N N 38 E2W C12 H6 SING N N 39 E2W C12 H7 SING N N 40 E2W C13 H8 SING N N 41 E2W C13 H9 SING N N 42 E2W C14 H10 SING N N 43 E2W C14 H11 SING N N 44 E2W C15 H12 SING N N 45 E2W C15 H13 SING N N 46 E2W C16 H14 SING N N 47 E2W C16 H15 SING N N 48 E2W C17 H16 SING N N 49 E2W C17 H17 SING N N 50 E2W C18 H18 SING N N 51 E2W C18 H19 SING N N 52 E2W C20 H20 SING N N 53 E2W C21 H21 SING N N 54 E2W C3 H22 SING N N 55 E2W C6 H23 SING N N 56 E2W N11 H24 SING N N 57 E2W N25 H25 SING N N 58 E2W O25 H26 SING N N 59 E2W O26 H27 SING N N 60 # 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 E2W InChI InChI 1.03 "InChI=1S/C23H27ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13,26,29-30H,1-7,12,14H2,(H,25,28)" E2W InChIKey InChI 1.03 RLEDPUMYLSBQMO-UHFFFAOYSA-N E2W SMILES_CANONICAL CACTVS 3.385 "ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O" E2W SMILES CACTVS 3.385 "ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O" E2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)CNO)O" E2W SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)CNO)O" # 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 E2W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E2W "Create component" 2018-02-14 EBI E2W "Initial release" 2018-08-29 RCSB #