data_E3H # _chem_comp.id E3H _chem_comp.name "~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-15 _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 474.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E3H _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 6FR0 _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 E3H CAA C1 C 0 1 N N N -14.548 -17.381 3.416 -1.399 4.541 3.036 CAA E3H 1 E3H CAB C2 C 0 1 N N N -20.461 -11.868 -4.681 1.861 -6.539 -0.906 CAB E3H 2 E3H CAC C3 C 0 1 N N N -10.442 -12.460 -1.498 -5.373 -1.219 -2.385 CAC E3H 3 E3H CAD C4 C 0 1 N N N -15.611 -12.237 -3.085 1.911 -2.409 2.997 CAD E3H 4 E3H CAH C5 C 0 1 Y N N -15.288 -22.395 -5.654 6.546 3.273 -1.400 CAH E3H 5 E3H CAI C6 C 0 1 Y N N -14.402 -23.054 -4.906 5.789 4.208 -0.785 CAI E3H 6 E3H CAJ C7 C 0 1 Y N N -15.375 -21.127 -5.205 5.762 2.113 -1.509 CAJ E3H 7 E3H CAK C8 C 0 1 Y N N -11.119 -14.819 1.406 -5.183 1.901 -0.126 CAK E3H 8 E3H CAL C9 C 0 1 Y N N -12.009 -15.844 1.732 -4.271 2.567 0.660 CAL E3H 9 E3H CAM C10 C 0 1 Y N N -14.156 -17.257 -1.963 -0.096 1.437 -0.131 CAM E3H 10 E3H CAN C11 C 0 1 Y N N -16.072 -16.637 -3.294 1.495 -0.331 0.225 CAN E3H 11 E3H CAO C12 C 0 1 Y N N -15.124 -15.071 -1.756 -0.867 -0.797 0.344 CAO E3H 12 E3H CAP C13 C 0 1 Y N N -12.248 -14.577 -0.709 -3.466 0.326 -0.791 CAP E3H 13 E3H CAQ C14 C 0 1 N N N -13.647 -17.929 2.312 -2.542 3.929 2.223 CAQ E3H 14 E3H CAR C15 C 0 1 N N N -20.364 -13.287 -4.128 0.839 -6.283 0.204 CAR E3H 15 E3H CAW C16 C 0 1 N N N -10.289 -13.172 -0.149 -5.764 0.063 -1.696 CAW E3H 16 E3H CAX C17 C 0 1 N N N -14.324 -19.881 -3.417 3.412 1.488 -0.836 CAX E3H 17 E3H CAY C18 C 0 1 Y N N -15.109 -17.605 -2.933 1.219 1.000 -0.053 CAY E3H 18 E3H CAZ C19 C 0 1 Y N N -11.232 -14.173 0.173 -4.789 0.773 -0.859 CAZ E3H 19 E3H CBA C20 C 0 1 Y N N -14.146 -15.981 -1.350 -1.142 0.540 0.070 CBA E3H 20 E3H CBB C21 C 0 1 Y N N -16.104 -15.358 -2.719 0.452 -1.232 0.427 CBB E3H 21 E3H CBC C22 C 0 1 N N N -16.873 -13.095 -3.270 1.373 -3.182 1.821 CBC E3H 22 E3H CBD C23 C 0 1 Y N N -13.024 -16.222 0.843 -2.954 2.131 0.727 CBD E3H 23 E3H CBE C24 C 0 1 Y N N -14.554 -20.982 -4.165 4.551 2.404 -0.948 CBE E3H 24 E3H CBF C25 C 0 1 Y N N -13.161 -15.602 -0.395 -2.547 1.008 -0.006 CBF E3H 25 E3H CBG C26 C 0 1 N N N -17.053 -14.433 -3.097 0.748 -2.655 0.724 CBG E3H 26 E3H CBH C27 C 0 1 N N N -18.353 -14.671 -3.397 0.440 -3.842 -0.090 CBH E3H 27 E3H NAS N1 N 0 1 N N N -15.178 -18.826 -3.580 2.268 1.903 -0.257 NAS E3H 28 E3H NBI N2 N 0 1 N N N -18.973 -13.539 -3.736 0.916 -4.882 0.626 NBI E3H 29 E3H OAE O1 O 0 1 N N N -9.313 -12.916 0.567 -6.884 0.508 -1.834 OAE E3H 30 E3H OAF O2 O 0 1 N N N -13.377 -19.902 -2.644 3.498 0.353 -1.267 OAF E3H 31 E3H OAG O3 O 0 1 N N N -18.936 -15.761 -3.370 -0.122 -3.877 -1.172 OAG E3H 32 E3H OAT O4 O 0 1 N N N -13.934 -17.230 1.100 -2.060 2.793 1.503 OAT E3H 33 E3H OAU O5 O 0 1 Y N N -13.920 -22.126 -3.961 4.588 3.681 -0.514 OAU E3H 34 E3H OAV O6 O 0 1 N N N -18.041 -12.502 -3.657 1.423 -4.505 1.655 OAV E3H 35 E3H H1 H1 H 0 1 N N N -14.339 -17.910 4.357 -0.600 4.850 2.363 H1 E3H 36 E3H H2 H2 H 0 1 N N N -14.353 -16.306 3.548 -1.767 5.407 3.585 H2 E3H 37 E3H H3 H3 H 0 1 N N N -15.602 -17.531 3.138 -1.017 3.800 3.739 H3 E3H 38 E3H H4 H4 H 0 1 N N N -21.499 -11.661 -4.981 2.863 -6.326 -0.533 H4 E3H 39 E3H H5 H5 H 0 1 N N N -20.153 -11.151 -3.906 1.804 -7.581 -1.220 H5 E3H 40 E3H H6 H6 H 0 1 N N N -19.800 -11.769 -5.555 1.644 -5.891 -1.755 H6 E3H 41 E3H H7 H7 H 0 1 N N N -9.598 -11.771 -1.647 -4.313 -1.412 -2.220 H7 E3H 42 E3H H8 H8 H 0 1 N N N -10.454 -13.206 -2.307 -5.960 -2.043 -1.980 H8 E3H 43 E3H H9 H9 H 0 1 N N N -11.384 -11.893 -1.508 -5.563 -1.130 -3.455 H9 E3H 44 E3H H10 H10 H 0 1 N N N -15.846 -11.186 -3.308 1.133 -2.313 3.755 H10 E3H 45 E3H H11 H11 H 0 1 N N N -15.259 -12.322 -2.046 2.765 -2.939 3.419 H11 E3H 46 E3H H12 H12 H 0 1 N N N -14.825 -12.590 -3.768 2.224 -1.418 2.669 H12 E3H 47 E3H H13 H13 H 0 1 N N N -15.844 -22.809 -6.482 7.561 3.395 -1.747 H13 E3H 48 E3H H14 H14 H 0 1 N N N -14.112 -24.090 -5.005 6.101 5.215 -0.549 H14 E3H 49 E3H H15 H15 H 0 1 N N N -16.006 -20.355 -5.620 6.059 1.174 -1.952 H15 E3H 50 E3H H16 H16 H 0 1 N N N -10.348 -14.527 2.103 -6.206 2.244 -0.175 H16 E3H 51 E3H H17 H17 H 0 1 N N N -11.914 -16.352 2.681 -4.580 3.433 1.227 H17 E3H 52 E3H H18 H18 H 0 1 N N N -13.410 -17.983 -1.676 -0.308 2.474 -0.343 H18 E3H 53 E3H H19 H19 H 0 1 N N N -16.811 -16.891 -4.040 2.519 -0.668 0.284 H19 E3H 54 E3H H20 H20 H 0 1 N N N -15.127 -14.090 -1.303 -1.677 -1.495 0.501 H20 E3H 55 E3H H21 H21 H 0 1 N N N -12.332 -14.082 -1.665 -3.160 -0.548 -1.347 H21 E3H 56 E3H H22 H22 H 0 1 N N N -13.840 -19.003 2.175 -3.342 3.620 2.896 H22 E3H 57 E3H H23 H23 H 0 1 N N N -12.592 -17.778 2.586 -2.925 4.669 1.520 H23 E3H 58 E3H H24 H24 H 0 1 N N N -21.021 -13.390 -3.252 -0.163 -6.496 -0.169 H24 E3H 59 E3H H25 H25 H 0 1 N N N -20.668 -14.008 -4.901 1.056 -6.931 1.054 H25 E3H 60 E3H H26 H26 H 0 1 N N N -15.927 -18.949 -4.231 2.172 2.828 0.019 H26 E3H 61 # 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 E3H CAH CAJ SING Y N 1 E3H CAH CAI DOUB Y N 2 E3H CAJ CBE DOUB Y N 3 E3H CAI OAU SING Y N 4 E3H CAB CAR SING N N 5 E3H CBE OAU SING Y N 6 E3H CBE CAX SING N N 7 E3H CAR NBI SING N N 8 E3H NBI OAV SING N N 9 E3H NBI CBH SING N N 10 E3H OAV CBC SING N N 11 E3H NAS CAX SING N N 12 E3H NAS CAY SING N N 13 E3H CAX OAF DOUB N N 14 E3H CBH OAG DOUB N N 15 E3H CBH CBG SING N N 16 E3H CAN CAY DOUB Y N 17 E3H CAN CBB SING Y N 18 E3H CBC CBG DOUB N N 19 E3H CBC CAD SING N N 20 E3H CBG CBB SING N N 21 E3H CAY CAM SING Y N 22 E3H CBB CAO DOUB Y N 23 E3H CAM CBA DOUB Y N 24 E3H CAO CBA SING Y N 25 E3H CAC CAW SING N N 26 E3H CBA CBF SING N N 27 E3H CAP CBF DOUB Y N 28 E3H CAP CAZ SING Y N 29 E3H CBF CBD SING Y N 30 E3H CAW CAZ SING N N 31 E3H CAW OAE DOUB N N 32 E3H CAZ CAK DOUB Y N 33 E3H CBD OAT SING N N 34 E3H CBD CAL DOUB Y N 35 E3H OAT CAQ SING N N 36 E3H CAK CAL SING Y N 37 E3H CAQ CAA SING N N 38 E3H CAA H1 SING N N 39 E3H CAA H2 SING N N 40 E3H CAA H3 SING N N 41 E3H CAB H4 SING N N 42 E3H CAB H5 SING N N 43 E3H CAB H6 SING N N 44 E3H CAC H7 SING N N 45 E3H CAC H8 SING N N 46 E3H CAC H9 SING N N 47 E3H CAD H10 SING N N 48 E3H CAD H11 SING N N 49 E3H CAD H12 SING N N 50 E3H CAH H13 SING N N 51 E3H CAI H14 SING N N 52 E3H CAJ H15 SING N N 53 E3H CAK H16 SING N N 54 E3H CAL H17 SING N N 55 E3H CAM H18 SING N N 56 E3H CAN H19 SING N N 57 E3H CAO H20 SING N N 58 E3H CAP H21 SING N N 59 E3H CAQ H22 SING N N 60 E3H CAQ H23 SING N N 61 E3H CAR H24 SING N N 62 E3H CAR H25 SING N N 63 E3H NAS H26 SING N N 64 # 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 E3H InChI InChI 1.03 "InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)" E3H InChIKey InChI 1.03 HJDBFGUURXLNGK-UHFFFAOYSA-N E3H SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O" E3H SMILES CACTVS 3.385 "CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O" E3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C" E3H SMILES "OpenEye OEToolkits" 2.0.6 "CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C" # 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 E3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-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 E3H "Create component" 2018-02-15 EBI E3H "Initial release" 2018-08-29 RCSB #