data_EL8 # _chem_comp.id EL8 _chem_comp.name "(6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 F3 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-26 _chem_comp.pdbx_modified_date 2018-06-22 _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 415.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EL8 _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 6G3O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 EL8 C4 C1 C 0 1 N N N -26.998 -13.011 0.021 -0.255 -2.764 1.048 C4 EL8 1 EL8 C8 C2 C 0 1 N N R -27.634 -16.252 0.455 -3.148 -2.658 -0.169 C8 EL8 2 EL8 C9 C3 C 0 1 N N N -26.241 -16.237 1.196 -4.454 -1.950 -0.532 C9 EL8 3 EL8 O5 O1 O 0 1 N N N -26.831 -10.904 -1.307 2.182 -2.235 1.291 O5 EL8 4 EL8 C10 C4 C 0 1 N N N -25.171 -16.906 0.293 -4.520 -0.600 0.186 C10 EL8 5 EL8 O6 O2 O 0 1 N N N -26.727 -12.954 1.145 -0.712 -3.555 1.851 O6 EL8 6 EL8 C11 C5 C 0 1 N N N -23.806 -16.964 0.954 -5.826 0.108 -0.177 C11 EL8 7 EL8 C12 C6 C 0 1 N N N -22.943 -17.970 0.192 -5.892 1.457 0.541 C12 EL8 8 EL8 C13 C7 C 0 1 N N N -21.540 -17.968 0.719 -7.179 2.155 0.184 C13 EL8 9 EL8 C1 C8 C 0 1 N N N -27.097 -12.056 -1.154 1.076 -2.156 0.790 C1 EL8 10 EL8 C2 C9 C 0 1 N N N -27.539 -13.228 -1.953 0.476 -1.417 -0.335 C2 EL8 11 EL8 C3 C10 C 0 1 N N N -27.437 -14.108 -0.909 -0.782 -1.997 -0.095 C3 EL8 12 EL8 N7 N1 N 0 1 N N N -27.583 -15.466 -0.820 -2.014 -1.888 -0.688 N7 EL8 13 EL8 N14 N2 N 0 1 N N N -21.049 -19.252 1.077 -7.455 3.368 0.703 N14 EL8 14 EL8 O15 O3 O 0 1 N N N -20.825 -16.989 0.854 -7.967 1.625 -0.571 O15 EL8 15 EL8 O16 O4 O 0 1 N N N -20.031 -19.227 1.956 -8.664 4.023 0.367 O16 EL8 16 EL8 C17 C11 C 0 1 N N N -28.794 -15.737 1.337 -3.138 -4.058 -0.786 C17 EL8 17 EL8 N18 N3 N 0 1 N N N -27.900 -13.474 -3.250 0.957 -0.521 -1.257 N18 EL8 18 EL8 C19 C12 C 0 1 Y N N -28.089 -12.585 -4.298 2.267 -0.042 -1.149 C19 EL8 19 EL8 C20 C13 C 0 1 Y N N -28.004 -11.162 -4.189 3.006 0.226 -2.294 C20 EL8 20 EL8 C21 C14 C 0 1 Y N N -28.054 -10.377 -5.342 4.299 0.699 -2.187 C21 EL8 21 EL8 C22 C15 C 0 1 Y N N -28.179 -11.039 -6.572 4.860 0.907 -0.935 C22 EL8 22 EL8 C23 C16 C 0 1 Y N N -28.277 -12.443 -6.692 4.123 0.639 0.209 C23 EL8 23 EL8 C24 C17 C 0 1 Y N N -28.249 -13.210 -5.555 2.828 0.172 0.104 C24 EL8 24 EL8 O25 O5 O 0 1 N N N -28.191 -10.191 -7.650 6.133 1.372 -0.830 O25 EL8 25 EL8 C26 C18 C 0 1 N N N -29.322 -10.130 -8.462 6.648 1.563 0.489 C26 EL8 26 EL8 F27 F1 F 0 1 N N N -29.312 -9.123 -9.352 5.851 2.489 1.171 F27 EL8 27 EL8 F28 F2 F 0 1 N N N -30.370 -9.998 -7.633 6.635 0.343 1.175 F28 EL8 28 EL8 F29 F3 F 0 1 N N N -29.461 -11.270 -9.157 7.960 2.042 0.414 F29 EL8 29 EL8 H1 H1 H 0 1 N N N -27.853 -17.299 0.200 -3.066 -2.738 0.915 H1 EL8 30 EL8 H2 H2 H 0 1 N N N -26.322 -16.792 2.142 -4.494 -1.790 -1.610 H2 EL8 31 EL8 H3 H3 H 0 1 N N N -25.947 -15.198 1.405 -5.299 -2.566 -0.224 H3 EL8 32 EL8 H4 H4 H 0 1 N N N -25.087 -16.330 -0.640 -4.480 -0.760 1.264 H4 EL8 33 EL8 H5 H5 H 0 1 N N N -25.495 -17.932 0.063 -3.675 0.016 -0.122 H5 EL8 34 EL8 H6 H6 H 0 1 N N N -23.913 -17.285 2.001 -5.866 0.267 -1.254 H6 EL8 35 EL8 H7 H7 H 0 1 N N N -23.335 -15.971 0.921 -6.671 -0.509 0.131 H7 EL8 36 EL8 H8 H8 H 0 1 N N N -22.929 -17.700 -0.874 -5.852 1.298 1.619 H8 EL8 37 EL8 H9 H9 H 0 1 N N N -23.372 -18.976 0.310 -5.047 2.074 0.234 H9 EL8 38 EL8 H10 H10 H 0 1 N N N -28.440 -15.672 -1.292 -2.136 -1.300 -1.450 H10 EL8 39 EL8 H11 H11 H 0 1 N N N -21.427 -20.101 0.708 -6.825 3.792 1.306 H11 EL8 40 EL8 H12 H12 H 0 1 N N N -19.723 -18.334 2.059 -8.773 4.887 0.788 H12 EL8 41 EL8 H13 H13 H 0 1 N N N -28.829 -16.315 2.272 -3.219 -3.978 -1.870 H13 EL8 42 EL8 H14 H14 H 0 1 N N N -28.634 -14.674 1.570 -2.207 -4.562 -0.528 H14 EL8 43 EL8 H15 H15 H 0 1 N N N -29.745 -15.855 0.797 -3.981 -4.631 -0.400 H15 EL8 44 EL8 H16 H16 H 0 1 N N N -28.050 -14.437 -3.475 0.389 -0.220 -1.983 H16 EL8 45 EL8 H17 H17 H 0 1 N N N -27.902 -10.697 -3.220 2.569 0.065 -3.269 H17 EL8 46 EL8 H18 H18 H 0 1 N N N -27.998 -9.300 -5.289 4.873 0.908 -3.077 H18 EL8 47 EL8 H19 H19 H 0 1 N N N -28.372 -12.905 -7.663 4.561 0.801 1.183 H19 EL8 48 EL8 H20 H20 H 0 1 N N N -28.349 -14.283 -5.620 2.254 -0.036 0.995 H20 EL8 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 EL8 F27 C26 SING N N 1 EL8 F29 C26 SING N N 2 EL8 C26 O25 SING N N 3 EL8 C26 F28 SING N N 4 EL8 O25 C22 SING N N 5 EL8 C23 C22 DOUB Y N 6 EL8 C23 C24 SING Y N 7 EL8 C22 C21 SING Y N 8 EL8 C24 C19 DOUB Y N 9 EL8 C21 C20 DOUB Y N 10 EL8 C19 C20 SING Y N 11 EL8 C19 N18 SING N N 12 EL8 N18 C2 SING N N 13 EL8 C2 C1 SING N N 14 EL8 C2 C3 DOUB N N 15 EL8 O5 C1 DOUB N N 16 EL8 C1 C4 SING N N 17 EL8 C3 N7 SING N N 18 EL8 C3 C4 SING N N 19 EL8 N7 C8 SING N N 20 EL8 C4 O6 DOUB N N 21 EL8 C12 C13 SING N N 22 EL8 C12 C11 SING N N 23 EL8 C10 C11 SING N N 24 EL8 C10 C9 SING N N 25 EL8 C8 C9 SING N N 26 EL8 C8 C17 SING N N 27 EL8 C13 O15 DOUB N N 28 EL8 C13 N14 SING N N 29 EL8 N14 O16 SING N N 30 EL8 C8 H1 SING N N 31 EL8 C9 H2 SING N N 32 EL8 C9 H3 SING N N 33 EL8 C10 H4 SING N N 34 EL8 C10 H5 SING N N 35 EL8 C11 H6 SING N N 36 EL8 C11 H7 SING N N 37 EL8 C12 H8 SING N N 38 EL8 C12 H9 SING N N 39 EL8 N7 H10 SING N N 40 EL8 N14 H11 SING N N 41 EL8 O16 H12 SING N N 42 EL8 C17 H13 SING N N 43 EL8 C17 H14 SING N N 44 EL8 C17 H15 SING N N 45 EL8 N18 H16 SING N N 46 EL8 C20 H17 SING N N 47 EL8 C21 H18 SING N N 48 EL8 C23 H19 SING N N 49 EL8 C24 H20 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 EL8 InChI InChI 1.03 "InChI=1S/C18H20F3N3O5/c1-10(4-2-3-5-13(25)24-28)22-14-15(17(27)16(14)26)23-11-6-8-12(9-7-11)29-18(19,20)21/h6-10,22-23,28H,2-5H2,1H3,(H,24,25)/t10-/m1/s1" EL8 InChIKey InChI 1.03 WFKNHSZTAURQLQ-SNVBAGLBSA-N EL8 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O" EL8 SMILES CACTVS 3.385 "C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O" EL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F" EL8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCCCC(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F" # 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 EL8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EL8 "Create component" 2018-03-26 RCSB EL8 "Initial release" 2018-06-27 RCSB #