data_EP5 # _chem_comp.id EP5 _chem_comp.name "2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-04-06 _chem_comp.pdbx_modified_date 2018-06-15 _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 404.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EP5 _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 6G79 _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 EP5 N2 N1 N 0 1 N N N 94.892 43.895 63.995 -9.908 1.452 -2.105 N2 EP5 1 EP5 C10 C1 C 0 1 N N N 95.112 45.037 63.976 -8.940 1.126 -1.607 C10 EP5 2 EP5 C7 C2 C 0 1 Y N N 95.368 46.291 63.867 -7.721 0.715 -0.978 C7 EP5 3 EP5 C8 C3 C 0 1 Y N N 95.078 46.968 62.684 -7.633 -0.542 -0.373 C8 EP5 4 EP5 C9 C4 C 0 1 Y N N 95.356 48.332 62.574 -6.459 -0.934 0.230 C9 EP5 5 EP5 C6 C5 C 0 1 Y N N 95.940 46.985 64.934 -6.613 1.569 -0.973 C6 EP5 6 EP5 C5 C6 C 0 1 Y N N 96.223 48.346 64.825 -5.443 1.171 -0.367 C5 EP5 7 EP5 C4 C7 C 0 1 Y N N 95.931 49.038 63.646 -5.361 -0.079 0.238 C4 EP5 8 EP5 N1 N2 N 0 1 N N N 96.226 50.413 63.537 -4.176 -0.479 0.849 N1 EP5 9 EP5 C C8 C 0 1 N N N 96.838 50.945 62.329 -3.698 -1.750 0.291 C EP5 10 EP5 C1 C9 C 0 1 N N N 98.176 51.526 62.752 -2.499 -2.245 1.108 C1 EP5 11 EP5 C3 C10 C 0 1 N N N 95.957 51.381 64.603 -3.150 0.568 0.744 C3 EP5 12 EP5 C2 C11 C 0 1 N N N 97.266 52.097 64.916 -1.929 0.169 1.579 C2 EP5 13 EP5 N N3 N 0 1 N N N 97.819 52.615 63.660 -1.495 -1.172 1.159 N EP5 14 EP5 C11 C12 C 0 1 N N N 97.988 53.907 63.317 -0.209 -1.411 0.831 C11 EP5 15 EP5 O O1 O 0 1 N N N 98.259 54.252 62.176 0.132 -2.523 0.488 O EP5 16 EP5 C12 C13 C 0 1 N N N 97.848 55.027 64.323 0.804 -0.297 0.891 C12 EP5 17 EP5 O1 O2 O 0 1 N N N 96.601 55.681 64.068 2.084 -0.797 0.500 O1 EP5 18 EP5 C13 C14 C 0 1 Y N N 96.229 56.891 64.606 3.118 0.088 0.500 C13 EP5 19 EP5 C14 C15 C 0 1 Y N N 94.862 57.121 64.805 4.381 -0.331 0.132 C14 EP5 20 EP5 C15 C16 C 0 1 Y N N 94.456 58.339 65.342 5.438 0.581 0.133 C15 EP5 21 EP5 C16 C17 C 0 1 Y N N 95.447 59.377 65.689 5.212 1.918 0.507 C16 EP5 22 EP5 C17 C18 C 0 1 Y N N 96.793 59.111 65.473 3.932 2.320 0.874 C17 EP5 23 EP5 C18 C19 C 0 1 Y N N 97.176 57.881 64.936 2.896 1.413 0.864 C18 EP5 24 EP5 C20 C20 C 0 1 Y N N 93.139 58.915 65.694 6.864 0.486 -0.190 C20 EP5 25 EP5 C19 C21 C 0 1 Y N N 93.429 60.188 66.191 7.391 1.706 -0.003 C19 EP5 26 EP5 N3 N4 N 0 1 Y N N 94.767 60.431 66.184 6.421 2.575 0.414 N3 EP5 27 EP5 C21 C22 C 0 1 N N N 91.764 58.295 65.529 7.598 -0.748 -0.645 C21 EP5 28 EP5 C22 C23 C 0 1 N N N 91.684 56.870 66.060 7.453 -0.899 -2.161 C22 EP5 29 EP5 N4 N5 N 1 1 N N N 90.299 56.510 66.407 8.169 -2.102 -2.605 N4 EP5 30 EP5 H1 H1 H 0 1 N N N 94.638 46.438 61.852 -8.485 -1.205 -0.380 H1 EP5 31 EP5 H2 H2 H 0 1 N N N 95.127 48.851 61.655 -6.391 -1.905 0.697 H2 EP5 32 EP5 H3 H3 H 0 1 N N N 96.166 46.463 65.852 -6.676 2.539 -1.443 H3 EP5 33 EP5 H4 H4 H 0 1 N N N 96.671 48.869 65.657 -4.587 1.830 -0.363 H4 EP5 34 EP5 H5 H5 H 0 1 N N N 96.202 51.730 61.893 -4.497 -2.490 0.334 H5 EP5 35 EP5 H6 H6 H 0 1 N N N 96.987 50.142 61.592 -3.395 -1.602 -0.746 H6 EP5 36 EP5 H7 H7 H 0 1 N N N 98.785 50.770 63.269 -2.822 -2.493 2.119 H7 EP5 37 EP5 H8 H8 H 0 1 N N N 98.729 51.909 61.881 -2.070 -3.126 0.631 H8 EP5 38 EP5 H9 H9 H 0 1 N N N 95.203 52.108 64.268 -2.855 0.685 -0.299 H9 EP5 39 EP5 H10 H10 H 0 1 N N N 95.591 50.860 65.500 -3.553 1.510 1.116 H10 EP5 40 EP5 H11 H11 H 0 1 N N N 97.976 51.392 65.372 -1.123 0.883 1.414 H11 EP5 41 EP5 H12 H12 H 0 1 N N N 97.078 52.929 65.611 -2.197 0.156 2.636 H12 EP5 42 EP5 H13 H13 H 0 1 N N N 97.856 54.618 65.344 0.504 0.503 0.215 H13 EP5 43 EP5 H14 H14 H 0 1 N N N 98.677 55.741 64.208 0.859 0.089 1.909 H14 EP5 44 EP5 H15 H15 H 0 1 N N N 94.135 56.366 64.546 4.550 -1.359 -0.154 H15 EP5 45 EP5 H16 H16 H 0 1 N N N 97.539 59.852 65.719 3.750 3.345 1.163 H16 EP5 46 EP5 H17 H17 H 0 1 N N N 98.225 57.683 64.769 1.904 1.732 1.146 H17 EP5 47 EP5 H18 H18 H 0 1 N N N 92.685 60.890 66.537 8.429 1.963 -0.158 H18 EP5 48 EP5 H19 H19 H 0 1 N N N 95.190 61.279 66.504 6.562 3.514 0.613 H19 EP5 49 EP5 H20 H20 H 0 1 N N N 91.034 58.913 66.072 8.654 -0.658 -0.389 H20 EP5 50 EP5 H21 H21 H 0 1 N N N 91.511 58.285 64.459 7.178 -1.624 -0.151 H21 EP5 51 EP5 H22 H22 H 0 1 N N N 92.052 56.178 65.288 6.397 -0.989 -2.417 H22 EP5 52 EP5 H23 H23 H 0 1 N N N 92.313 56.786 66.959 7.873 -0.023 -2.655 H23 EP5 53 EP5 H24 H24 H 0 1 N N N 90.274 55.572 66.752 9.146 -2.018 -2.367 H24 EP5 54 EP5 H25 H25 H 0 1 N N N 89.959 57.133 67.111 7.780 -2.913 -2.147 H25 EP5 55 EP5 H26 H26 H 0 1 N N N 89.722 56.581 65.593 8.073 -2.201 -3.604 H26 EP5 56 # 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 EP5 O C11 DOUB N N 1 EP5 C C1 SING N N 2 EP5 C N1 SING N N 3 EP5 C9 C8 DOUB Y N 4 EP5 C9 C4 SING Y N 5 EP5 C8 C7 SING Y N 6 EP5 C1 N SING N N 7 EP5 C11 N SING N N 8 EP5 C11 C12 SING N N 9 EP5 N1 C4 SING N N 10 EP5 N1 C3 SING N N 11 EP5 C4 C5 DOUB Y N 12 EP5 N C2 SING N N 13 EP5 C7 C10 SING N N 14 EP5 C7 C6 DOUB Y N 15 EP5 C10 N2 TRIP N N 16 EP5 O1 C12 SING N N 17 EP5 O1 C13 SING N N 18 EP5 C3 C2 SING N N 19 EP5 C13 C14 DOUB Y N 20 EP5 C13 C18 SING Y N 21 EP5 C14 C15 SING Y N 22 EP5 C5 C6 SING Y N 23 EP5 C18 C17 DOUB Y N 24 EP5 C15 C16 DOUB Y N 25 EP5 C15 C20 SING Y N 26 EP5 C17 C16 SING Y N 27 EP5 C21 C20 SING N N 28 EP5 C21 C22 SING N N 29 EP5 C16 N3 SING Y N 30 EP5 C20 C19 DOUB Y N 31 EP5 C22 N4 SING N N 32 EP5 N3 C19 SING Y N 33 EP5 C8 H1 SING N N 34 EP5 C9 H2 SING N N 35 EP5 C6 H3 SING N N 36 EP5 C5 H4 SING N N 37 EP5 C H5 SING N N 38 EP5 C H6 SING N N 39 EP5 C1 H7 SING N N 40 EP5 C1 H8 SING N N 41 EP5 C3 H9 SING N N 42 EP5 C3 H10 SING N N 43 EP5 C2 H11 SING N N 44 EP5 C2 H12 SING N N 45 EP5 C12 H13 SING N N 46 EP5 C12 H14 SING N N 47 EP5 C14 H15 SING N N 48 EP5 C17 H16 SING N N 49 EP5 C18 H17 SING N N 50 EP5 C19 H18 SING N N 51 EP5 N3 H19 SING N N 52 EP5 C21 H20 SING N N 53 EP5 C21 H21 SING N N 54 EP5 C22 H22 SING N N 55 EP5 C22 H23 SING N N 56 EP5 N4 H24 SING N N 57 EP5 N4 H25 SING N N 58 EP5 N4 H26 SING N N 59 # 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 EP5 InChI InChI 1.03 "InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2/p+1" EP5 InChIKey InChI 1.03 SOHCKWZVTCTQBG-UHFFFAOYSA-O EP5 SMILES_CANONICAL CACTVS 3.385 "[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12" EP5 SMILES CACTVS 3.385 "[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12" EP5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]" EP5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]" # 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 EP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EP5 "Create component" 2018-04-06 EBI EP5 "Initial release" 2018-06-20 RCSB #