data_O9E # _chem_comp.id O9E _chem_comp.name "~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 N8 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-24 _chem_comp.pdbx_modified_date 2020-05-15 _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 606.805 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O9E _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 6Y4Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O9E N N1 N 0 1 N N N -17.031 -23.255 3.905 3.732 -1.327 0.002 N O9E 1 O9E C C1 C 0 1 N N N -16.831 -24.091 5.034 3.230 -0.194 -0.528 C O9E 2 O9E O O1 O 0 1 N N N -17.682 -24.929 5.333 3.489 0.107 -1.678 O O9E 3 O9E O1 O2 O 0 1 N N N -14.211 -23.233 -0.275 -3.616 -0.864 1.399 O1 O9E 4 O9E C17 C2 C 0 1 N N N -13.618 -22.408 0.419 -3.608 -0.751 0.187 C17 O9E 5 O9E N4 N2 N 0 1 N N N -13.410 -21.067 -0.049 -4.253 -1.654 -0.578 N4 O9E 6 O9E C23 C3 C 0 1 N N N -12.794 -19.983 0.711 -4.245 -1.517 -2.036 C23 O9E 7 O9E C18 C4 C 0 1 N N N -13.823 -20.763 -1.413 -4.964 -2.771 0.049 C18 O9E 8 O9E C19 C5 C 0 1 Y N N -12.856 -21.382 -2.377 -6.388 -2.366 0.331 C19 O9E 9 O9E N7 N3 N 0 1 Y N N -11.646 -20.822 -2.622 -6.836 -1.711 1.407 N7 O9E 10 O9E N6 N4 N 0 1 Y N N -10.997 -21.564 -3.485 -8.106 -1.544 1.294 N6 O9E 11 O9E N5 N5 N 0 1 Y N N -11.790 -22.606 -3.779 -8.526 -2.059 0.191 N5 O9E 12 O9E C21 C6 C 0 1 N N N -11.384 -23.693 -4.677 -9.912 -2.063 -0.282 C21 O9E 13 O9E C22 C7 C 0 1 N N N -10.871 -23.220 -6.001 -10.813 -2.688 0.785 C22 O9E 14 O9E C20 C8 C 0 1 Y N N -12.952 -22.524 -3.116 -7.464 -2.589 -0.459 C20 O9E 15 O9E C16 C9 C 0 1 Y N N -13.071 -22.853 1.723 -2.897 0.367 -0.440 C16 O9E 16 O9E S S1 S 0 1 Y N N -13.267 -24.545 2.016 -2.620 0.549 -2.166 S O9E 17 O9E C14 C10 C 0 1 Y N N -12.415 -24.452 3.523 -1.789 2.021 -1.934 C14 O9E 18 O9E C15 C11 C 0 1 N N N -12.180 -25.708 4.314 -1.197 2.853 -3.042 C15 O9E 19 O9E C24 C12 C 0 1 Y N N -12.407 -22.247 2.750 -2.355 1.424 0.226 C24 O9E 20 O9E C13 C13 C 0 1 Y N N -12.045 -23.157 3.797 -1.734 2.342 -0.610 C13 O9E 21 O9E C12 C14 C 0 1 N N N -11.526 -22.682 5.088 -1.074 3.563 -0.109 C12 O9E 22 O9E C25 C15 C 0 1 N N N -10.183 -22.006 5.188 -1.646 4.957 -0.220 C25 O9E 23 O9E C26 C16 C 0 1 N N N -10.096 -21.570 6.640 -0.448 5.899 0.037 C26 O9E 24 O9E C27 C17 C 0 1 N N N -11.249 -22.231 7.391 0.483 5.005 0.886 C27 O9E 25 O9E C11 C18 C 0 1 N N N -12.122 -22.788 6.297 0.111 3.589 0.512 C11 O9E 26 O9E C10 C19 C 0 1 Y N N -13.462 -23.337 6.575 0.939 2.400 0.791 C10 O9E 27 O9E C9 C20 C 0 1 Y N N -14.540 -23.126 5.662 1.676 1.749 -0.188 C9 O9E 28 O9E C28 C21 C 0 1 Y N N -13.760 -24.286 7.522 1.051 1.851 2.034 C28 O9E 29 O9E C29 C22 C 0 1 N N N -12.955 -24.766 8.693 0.357 2.373 3.266 C29 O9E 30 O9E S1 S2 S 0 1 Y N N -15.339 -24.963 7.242 2.082 0.493 2.005 S1 O9E 31 O9E C8 C23 C 0 1 Y N N -15.606 -23.949 5.860 2.370 0.676 0.281 C8 O9E 32 O9E C7 C24 C 0 1 N N N -16.732 -23.689 2.547 3.421 -1.688 1.387 C7 O9E 33 O9E C1 C25 C 0 1 N N N -17.609 -21.928 4.062 4.584 -2.200 -0.810 C1 O9E 34 O9E C2 C26 C 0 1 Y N N -16.782 -20.740 3.672 6.024 -1.786 -0.650 C2 O9E 35 O9E N3 N6 N 0 1 Y N N -15.432 -20.726 3.819 6.661 -0.828 -1.333 N3 O9E 36 O9E N2 N7 N 0 1 Y N N -14.978 -19.536 3.501 7.878 -0.763 -0.921 N2 O9E 37 O9E N1 N8 N 0 1 Y N N -16.039 -18.795 3.147 8.081 -1.634 0.005 N1 O9E 38 O9E C3 C27 C 0 1 Y N N -17.170 -19.512 3.225 6.925 -2.305 0.216 C3 O9E 39 O9E C4 C28 C 0 1 N N N -15.890 -17.378 2.832 9.343 -1.854 0.716 C4 O9E 40 O9E C5 C29 C 0 1 N N N -16.642 -16.969 1.580 10.456 -2.134 -0.296 C5 O9E 41 O9E C6 C30 C 0 1 N N N -15.856 -17.322 0.401 11.774 -2.364 0.446 C6 O9E 42 O9E H1 H1 H 0 1 N N N -12.531 -20.343 1.717 -3.329 -1.953 -2.437 H1 O9E 43 O9E H2 H2 H 0 1 N N N -11.884 -19.644 0.194 -5.107 -2.036 -2.455 H2 O9E 44 O9E H3 H3 H 0 1 N N N -13.502 -19.146 0.795 -4.291 -0.461 -2.303 H3 O9E 45 O9E H4 H4 H 0 1 N N N -13.838 -19.673 -1.557 -4.956 -3.629 -0.623 H4 O9E 46 O9E H5 H5 H 0 1 N N N -14.829 -21.170 -1.591 -4.470 -3.037 0.984 H5 O9E 47 O9E H6 H6 H 0 1 N N N -12.255 -24.341 -4.854 -10.233 -1.039 -0.474 H6 O9E 48 O9E H7 H7 H 0 1 N N N -10.590 -24.272 -4.184 -9.981 -2.644 -1.201 H7 O9E 49 O9E H8 H8 H 0 1 N N N -10.588 -24.087 -6.616 -10.492 -3.711 0.978 H8 O9E 50 O9E H9 H9 H 0 1 N N N -11.657 -22.647 -6.515 -10.745 -2.106 1.705 H9 O9E 51 O9E H10 H10 H 0 1 N N N -9.991 -22.578 -5.845 -11.845 -2.691 0.434 H10 O9E 52 O9E H11 H11 H 0 1 N N N -13.783 -23.212 -3.158 -7.475 -3.095 -1.413 H11 O9E 53 O9E H12 H12 H 0 1 N N N -12.616 -26.565 3.780 -1.383 2.368 -4.000 H12 O9E 54 O9E H13 H13 H 0 1 N N N -11.099 -25.866 4.439 -1.656 3.842 -3.039 H13 O9E 55 O9E H14 H14 H 0 1 N N N -12.653 -25.613 5.302 -0.122 2.952 -2.888 H14 O9E 56 O9E H15 H15 H 0 1 N N N -12.178 -21.192 2.772 -2.402 1.537 1.299 H15 O9E 57 O9E H16 H16 H 0 1 N N N -9.373 -22.708 4.942 -2.051 5.123 -1.218 H16 O9E 58 O9E H17 H17 H 0 1 N N N -10.132 -21.137 4.515 -2.418 5.112 0.534 H17 O9E 59 O9E H18 H18 H 0 1 N N N -9.136 -21.890 7.071 0.032 6.184 -0.900 H18 O9E 60 O9E H19 H19 H 0 1 N N N -10.182 -20.476 6.709 -0.759 6.781 0.598 H19 O9E 61 O9E H20 H20 H 0 1 N N N -11.799 -21.492 7.993 1.527 5.202 0.639 H20 O9E 62 O9E H21 H21 H 0 1 N N N -10.880 -23.035 8.045 0.307 5.174 1.948 H21 O9E 63 O9E H22 H22 H 0 1 N N N -14.512 -22.379 4.883 1.697 2.063 -1.222 H22 O9E 64 O9E H23 H23 H 0 1 N N N -13.524 -25.531 9.241 -0.616 1.891 3.366 H23 O9E 65 O9E H24 H24 H 0 1 N N N -12.009 -25.199 8.335 0.963 2.154 4.145 H24 O9E 66 O9E H25 H25 H 0 1 N N N -12.740 -23.920 9.362 0.220 3.450 3.177 H25 O9E 67 O9E H26 H26 H 0 1 N N N -16.303 -24.702 2.571 4.114 -1.182 2.059 H26 O9E 68 O9E H27 H27 H 0 1 N N N -17.658 -23.697 1.953 2.401 -1.385 1.621 H27 O9E 69 O9E H28 H28 H 0 1 N N N -16.010 -22.996 2.091 3.517 -2.767 1.511 H28 O9E 70 O9E H29 H29 H 0 1 N N N -17.868 -21.810 5.125 4.464 -3.232 -0.481 H29 O9E 71 O9E H30 H30 H 0 1 N N N -18.526 -21.899 3.456 4.295 -2.117 -1.858 H30 O9E 72 O9E H31 H31 H 0 1 N N N -18.172 -19.187 2.985 6.757 -3.101 0.927 H31 O9E 73 O9E H32 H32 H 0 1 N N N -14.821 -17.161 2.686 9.593 -0.965 1.295 H32 O9E 74 O9E H33 H33 H 0 1 N N N -16.271 -16.788 3.679 9.238 -2.707 1.386 H33 O9E 75 O9E H34 H34 H 0 1 N N N -16.814 -15.883 1.594 10.205 -3.023 -0.876 H34 O9E 76 O9E H35 H35 H 0 1 N N N -17.609 -17.492 1.546 10.560 -1.281 -0.967 H35 O9E 77 O9E H36 H36 H 0 1 N N N -16.402 -17.025 -0.507 12.024 -1.475 1.025 H36 O9E 78 O9E H37 H37 H 0 1 N N N -14.889 -16.799 0.435 11.670 -3.217 1.116 H37 O9E 79 O9E H38 H38 H 0 1 N N N -15.684 -18.408 0.387 12.567 -2.563 -0.275 H38 O9E 80 # # 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 O9E C22 C21 SING N N 1 O9E C21 N5 SING N N 2 O9E N5 N6 SING Y N 3 O9E N5 C20 SING Y N 4 O9E N6 N7 DOUB Y N 5 O9E C20 C19 DOUB Y N 6 O9E N7 C19 SING Y N 7 O9E C19 C18 SING N N 8 O9E C18 N4 SING N N 9 O9E O1 C17 DOUB N N 10 O9E N4 C17 SING N N 11 O9E N4 C23 SING N N 12 O9E C6 C5 SING N N 13 O9E C17 C16 SING N N 14 O9E C5 C4 SING N N 15 O9E C16 S SING Y N 16 O9E C16 C24 DOUB Y N 17 O9E S C14 SING Y N 18 O9E C7 N SING N N 19 O9E C24 C13 SING Y N 20 O9E C4 N1 SING N N 21 O9E N1 C3 SING Y N 22 O9E N1 N2 SING Y N 23 O9E C3 C2 DOUB Y N 24 O9E N2 N3 DOUB Y N 25 O9E C14 C13 DOUB Y N 26 O9E C14 C15 SING N N 27 O9E C2 N3 SING Y N 28 O9E C2 C1 SING N N 29 O9E C13 C12 SING N N 30 O9E N C1 SING N N 31 O9E N C SING N N 32 O9E C O DOUB N N 33 O9E C C8 SING N N 34 O9E C12 C25 SING N N 35 O9E C12 C11 DOUB N N 36 O9E C25 C26 SING N N 37 O9E C9 C8 DOUB Y N 38 O9E C9 C10 SING Y N 39 O9E C8 S1 SING Y N 40 O9E C11 C10 SING N N 41 O9E C11 C27 SING N N 42 O9E C10 C28 DOUB Y N 43 O9E C26 C27 SING N N 44 O9E S1 C28 SING Y N 45 O9E C28 C29 SING N N 46 O9E C23 H1 SING N N 47 O9E C23 H2 SING N N 48 O9E C23 H3 SING N N 49 O9E C18 H4 SING N N 50 O9E C18 H5 SING N N 51 O9E C21 H6 SING N N 52 O9E C21 H7 SING N N 53 O9E C22 H8 SING N N 54 O9E C22 H9 SING N N 55 O9E C22 H10 SING N N 56 O9E C20 H11 SING N N 57 O9E C15 H12 SING N N 58 O9E C15 H13 SING N N 59 O9E C15 H14 SING N N 60 O9E C24 H15 SING N N 61 O9E C25 H16 SING N N 62 O9E C25 H17 SING N N 63 O9E C26 H18 SING N N 64 O9E C26 H19 SING N N 65 O9E C27 H20 SING N N 66 O9E C27 H21 SING N N 67 O9E C9 H22 SING N N 68 O9E C29 H23 SING N N 69 O9E C29 H24 SING N N 70 O9E C29 H25 SING N N 71 O9E C7 H26 SING N N 72 O9E C7 H27 SING N N 73 O9E C7 H28 SING N N 74 O9E C1 H29 SING N N 75 O9E C1 H30 SING N N 76 O9E C3 H31 SING N N 77 O9E C4 H32 SING N N 78 O9E C4 H33 SING N N 79 O9E C5 H34 SING N N 80 O9E C5 H35 SING N N 81 O9E C6 H36 SING N N 82 O9E C6 H37 SING N N 83 O9E C6 H38 SING N N 84 # # 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 O9E InChI InChI 1.03 "InChI=1S/C30H38N8O2S2/c1-7-12-38-18-22(32-34-38)16-36(6)30(40)28-14-26(20(4)42-28)24-11-9-10-23(24)25-13-27(41-19(25)3)29(39)35(5)15-21-17-37(8-2)33-31-21/h13-14,17-18H,7-12,15-16H2,1-6H3" O9E InChIKey InChI 1.03 GGDTYYUIMGUGDO-UHFFFAOYSA-N O9E SMILES_CANONICAL CACTVS 3.385 "CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1" O9E SMILES CACTVS 3.385 "CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1" O9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC" O9E SMILES "OpenEye OEToolkits" 2.0.7 "CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC" # _pdbx_chem_comp_identifier.comp_id O9E _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 "~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O9E "Create component" 2020-02-24 PDBE O9E "Initial release" 2020-05-20 RCSB ##