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 
# 
