data_92E # _chem_comp.id 92E _chem_comp.name "~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-05 _chem_comp.pdbx_modified_date 2018-02-16 _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 449.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92E _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 5NLK _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 92E CAA C1 C 0 1 N N N 13.595 16.972 8.776 -2.112 -5.237 1.428 CAA 92E 1 92E CAB C2 C 0 1 N N N 14.670 8.608 13.405 2.341 6.286 0.562 CAB 92E 2 92E CAC C3 C 0 1 N N N 6.408 12.050 9.314 -7.785 0.677 -0.905 CAC 92E 3 92E CAH C4 C 0 1 Y N N 17.869 8.040 3.445 7.255 -2.962 -1.074 CAH 92E 4 92E CAI C5 C 0 1 Y N N 17.112 8.437 2.416 6.330 -3.764 -0.503 CAI 92E 5 92E CAJ C6 C 0 1 Y N N 17.253 8.353 4.593 6.723 -1.663 -1.087 CAJ 92E 6 92E CAK C7 C 0 1 Y N N 8.225 15.352 8.922 -5.817 -1.363 -0.172 CAK 92E 7 92E CAL C8 C 0 1 Y N N 9.549 15.788 8.855 -4.925 -2.335 0.225 CAL 92E 8 92E CAM C9 C 0 1 Y N N 14.978 9.281 8.755 2.878 1.502 0.608 CAM 92E 9 92E CAN C10 C 0 1 Y N N 13.339 10.753 9.724 0.609 2.296 0.581 CAN 92E 10 92E CAO C11 C 0 1 Y N N 13.890 10.902 7.381 1.078 -0.045 0.222 CAO 92E 11 92E CAP C12 C 0 1 Y N N 9.002 13.097 9.233 -3.982 0.187 -0.489 CAP 92E 12 92E CAQ C13 C 0 1 N N N 12.092 16.686 8.799 -3.240 -4.290 1.016 CAQ 92E 13 92E CAW C14 C 0 1 N N N 14.281 9.557 12.263 1.793 4.894 0.385 CAW 92E 14 92E CAX C15 C 0 1 N N N 6.624 13.563 9.158 -6.302 0.942 -0.966 CAX 92E 15 92E CAY C16 C 0 1 N N N 12.225 12.414 8.299 -1.288 0.730 0.193 CAY 92E 16 92E CAZ C17 C 0 1 N N N 15.194 9.416 5.183 4.555 -0.623 -0.320 CAZ 92E 17 92E CBA C18 C 0 1 Y N N 14.265 9.711 9.872 1.967 2.544 0.714 CBA 92E 18 92E CBB C19 C 0 1 Y N N 14.799 9.847 7.500 2.434 0.209 0.362 CBB 92E 19 92E CBC C20 C 0 1 Y N N 7.948 14.001 9.110 -5.353 -0.093 -0.536 CBC 92E 20 92E CBD C21 C 0 1 Y N N 13.151 11.367 8.482 0.159 0.998 0.340 CBD 92E 21 92E CBE C22 C 0 1 Y N N 10.333 13.517 9.168 -3.093 -0.795 -0.094 CBE 92E 22 92E CBF C23 C 0 1 Y N N 10.602 14.884 8.983 -3.565 -2.059 0.267 CBF 92E 23 92E CBG C24 C 0 1 Y N N 16.099 8.947 4.303 5.483 -1.740 -0.519 CBG 92E 24 92E NAR N1 N 0 1 N N N 14.525 9.052 11.026 2.419 3.846 0.957 NAR 92E 25 92E NAS N2 N 0 1 N N N 15.566 9.371 6.489 3.356 -0.837 0.255 NAS 92E 26 92E NAT N3 N 0 1 N N N 11.331 12.610 9.294 -1.720 -0.522 -0.056 NAT 92E 27 92E OAD O1 O 0 1 N N N 13.799 10.660 12.527 0.789 4.716 -0.271 OAD 92E 28 92E OAE O2 O 0 1 N N N 5.677 14.336 9.029 -5.893 2.009 -1.371 OAE 92E 29 92E OAF O3 O 0 1 N N N 12.226 13.068 7.259 -2.088 1.640 0.296 OAF 92E 30 92E OAG O4 O 0 1 N N N 14.119 9.844 4.764 4.868 0.499 -0.675 OAG 92E 31 92E OAU O5 O 0 1 N N N 11.909 15.272 8.927 -2.691 -3.020 0.660 OAU 92E 32 92E OAV O6 O 0 1 Y N N 15.955 9.029 2.953 5.266 -3.024 -0.167 OAV 92E 33 92E H1 H1 H 0 1 N N N 13.761 18.055 8.678 -1.581 -4.818 2.283 H1 92E 34 92E H2 H2 H 0 1 N N N 14.051 16.614 9.711 -2.531 -6.206 1.700 H2 92E 35 92E H3 H3 H 0 1 N N N 14.054 16.452 7.922 -1.419 -5.361 0.596 H3 92E 36 92E H4 H4 H 0 1 N N N 14.446 9.084 14.371 1.706 6.997 0.032 H4 92E 37 92E H5 H5 H 0 1 N N N 14.097 7.673 13.316 2.360 6.537 1.623 H5 92E 38 92E H6 H6 H 0 1 N N N 15.746 8.386 13.347 3.353 6.333 0.160 H6 92E 39 92E H7 H7 H 0 1 N N N 5.331 11.828 9.288 -7.957 -0.356 -0.602 H7 92E 40 92E H8 H8 H 0 1 N N N 6.911 11.521 8.491 -8.244 1.350 -0.181 H8 92E 41 92E H9 H9 H 0 1 N N N 6.828 11.717 10.275 -8.225 0.846 -1.888 H9 92E 42 92E H10 H10 H 0 1 N N N 18.826 7.545 3.363 8.222 -3.262 -1.448 H10 92E 43 92E H11 H11 H 0 1 N N N 17.346 8.324 1.368 6.432 -4.827 -0.343 H11 92E 44 92E H12 H12 H 0 1 N N N 17.630 8.156 5.586 7.202 -0.774 -1.470 H12 92E 45 92E H13 H13 H 0 1 N N N 7.416 16.062 8.828 -6.874 -1.583 -0.207 H13 92E 46 92E H14 H14 H 0 1 N N N 9.760 16.836 8.702 -5.285 -3.313 0.506 H14 92E 47 92E H15 H15 H 0 1 N N N 15.694 8.481 8.869 3.935 1.698 0.712 H15 92E 48 92E H16 H16 H 0 1 N N N 12.766 11.085 10.577 -0.100 3.107 0.665 H16 92E 49 92E H17 H17 H 0 1 N N N 13.752 11.372 6.418 0.734 -1.051 0.031 H17 92E 50 92E H18 H18 H 0 1 N N N 8.785 12.050 9.382 -3.620 1.165 -0.769 H18 92E 51 92E H19 H19 H 0 1 N N N 11.628 17.201 9.653 -3.771 -4.709 0.161 H19 92E 52 92E H20 H20 H 0 1 N N N 11.631 17.038 7.864 -3.933 -4.166 1.848 H20 92E 53 92E H21 H21 H 0 1 N N N 14.922 8.136 10.964 3.182 3.994 1.536 H21 92E 54 92E H22 H22 H 0 1 N N N 16.452 8.966 6.716 3.132 -1.718 0.596 H22 92E 55 92E H23 H23 H 0 1 N N N 11.408 12.077 10.136 -1.080 -1.234 -0.209 H23 92E 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 92E CAI OAV SING Y N 1 92E CAI CAH DOUB Y N 2 92E OAV CBG SING Y N 3 92E CAH CAJ SING Y N 4 92E CBG CAJ DOUB Y N 5 92E CBG CAZ SING N N 6 92E OAG CAZ DOUB N N 7 92E CAZ NAS SING N N 8 92E NAS CBB SING N N 9 92E OAF CAY DOUB N N 10 92E CAO CBB DOUB Y N 11 92E CAO CBD SING Y N 12 92E CBB CAM SING Y N 13 92E CAY CBD SING N N 14 92E CAY NAT SING N N 15 92E CBD CAN DOUB Y N 16 92E CAM CBA DOUB Y N 17 92E CAA CAQ SING N N 18 92E CAQ OAU SING N N 19 92E CAL CAK DOUB Y N 20 92E CAL CBF SING Y N 21 92E CAK CBC SING Y N 22 92E OAU CBF SING N N 23 92E CBF CBE DOUB Y N 24 92E OAE CAX DOUB N N 25 92E CBC CAX SING N N 26 92E CBC CAP DOUB Y N 27 92E CAX CAC SING N N 28 92E CBE CAP SING Y N 29 92E CBE NAT SING N N 30 92E CAN CBA SING Y N 31 92E CBA NAR SING N N 32 92E NAR CAW SING N N 33 92E CAW OAD DOUB N N 34 92E CAW CAB SING N N 35 92E CAA H1 SING N N 36 92E CAA H2 SING N N 37 92E CAA H3 SING N N 38 92E CAB H4 SING N N 39 92E CAB H5 SING N N 40 92E CAB H6 SING N N 41 92E CAC H7 SING N N 42 92E CAC H8 SING N N 43 92E CAC H9 SING N N 44 92E CAH H10 SING N N 45 92E CAI H11 SING N N 46 92E CAJ H12 SING N N 47 92E CAK H13 SING N N 48 92E CAL H14 SING N N 49 92E CAM H15 SING N N 50 92E CAN H16 SING N N 51 92E CAO H17 SING N N 52 92E CAP H18 SING N N 53 92E CAQ H19 SING N N 54 92E CAQ H20 SING N N 55 92E NAR H21 SING N N 56 92E NAS H22 SING N N 57 92E NAT H23 SING N N 58 # 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 92E InChI InChI 1.03 "InChI=1S/C24H23N3O6/c1-4-32-21-8-7-16(14(2)28)12-20(21)27-23(30)17-10-18(25-15(3)29)13-19(11-17)26-24(31)22-6-5-9-33-22/h5-13H,4H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)" 92E InChIKey InChI 1.03 CERSGKCXWDUOHE-UHFFFAOYSA-N 92E SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1NC(=O)c2cc(NC(C)=O)cc(NC(=O)c3occc3)c2)C(C)=O" 92E SMILES CACTVS 3.385 "CCOc1ccc(cc1NC(=O)c2cc(NC(C)=O)cc(NC(=O)c3occc3)c2)C(C)=O" 92E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1NC(=O)c2cc(cc(c2)NC(=O)c3ccco3)NC(=O)C)C(=O)C" 92E SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1NC(=O)c2cc(cc(c2)NC(=O)c3ccco3)NC(=O)C)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 92E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]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 92E "Create component" 2017-04-05 RCSB 92E "Initial release" 2018-02-21 RCSB #