data_NFI
# 
_chem_comp.id                                    NFI 
_chem_comp.name                                  "3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-14 
_chem_comp.pdbx_modified_date                    2023-10-06 
_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                        351.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFI 
_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        8HVI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NFI N1  N1  N 0 1 N N N 59.873 79.959 127.352 -0.030 -2.117 -0.354 N1  NFI 1  
NFI C4  C1  C 0 1 Y N N 57.420 81.627 132.228 5.400  1.616  0.370  C4  NFI 2  
NFI C5  C2  C 0 1 Y N N 57.253 80.515 131.411 5.750  0.307  0.023  C5  NFI 3  
NFI C6  C3  C 0 1 Y N N 56.472 79.459 131.866 7.099  -0.034 -0.119 C6  NFI 4  
NFI C7  C4  C 0 1 N N N 57.902 80.458 130.071 4.705  -0.706 -0.191 C7  NFI 5  
NFI C8  C5  C 0 1 N N N 57.033 80.280 128.852 3.252  -0.335 -0.037 C8  NFI 6  
NFI C10 C6  C 0 1 N N N 58.598 79.928 126.911 0.928  -1.189 -0.158 C10 NFI 7  
NFI C13 C7  C 0 1 Y N N 62.718 81.764 125.836 -3.563 -2.463 0.627  C13 NFI 8  
NFI C15 C8  C 0 1 Y N N 62.705 79.447 125.079 -3.182 -0.218 -0.178 C15 NFI 9  
NFI C17 C9  C 0 1 Y N N 64.517 79.528 123.763 -5.247 0.659  0.058  C17 NFI 10 
NFI C20 C10 C 0 1 N N N 65.673 79.347 122.851 -6.400 1.567  0.058  C20 NFI 11 
NFI C1  C11 C 0 1 Y N N 55.872 79.520 133.112 8.073  0.921  0.083  C1  NFI 12 
NFI C2  C12 C 0 1 Y N N 56.044 80.626 133.911 7.719  2.214  0.427  C2  NFI 13 
NFI C3  C13 C 0 1 Y N N 56.815 81.677 133.473 6.386  2.559  0.570  C3  NFI 14 
NFI O1  O1  O 0 1 N N N 59.111 80.554 129.968 5.012  -1.840 -0.492 O1  NFI 15 
NFI C9  C14 C 0 1 N N N 57.671 80.890 127.610 2.380  -1.561 -0.312 C9  NFI 16 
NFI O2  O2  O 0 1 N N N 58.216 79.173 126.016 0.621  -0.055 0.143  O2  NFI 17 
NFI C11 C15 C 0 1 Y N N 61.027 80.204 126.575 -1.374 -1.797 -0.122 C11 NFI 18 
NFI C12 C16 C 0 1 Y N N 61.588 81.485 126.581 -2.240 -2.761 0.392  C12 NFI 19 
NFI C14 C17 C 0 1 Y N N 63.246 80.725 125.101 -4.052 -1.192 0.347  C14 NFI 20 
NFI C16 C18 C 0 1 Y N N 61.569 79.179 125.833 -1.841 -0.529 -0.413 C16 NFI 21 
NFI O3  O3  O 0 1 Y N N 64.355 80.794 124.302 -5.270 -0.626 0.471  O3  NFI 22 
NFI C18 C19 C 0 1 Y N N 63.547 78.678 124.201 -3.994 0.985  -0.356 C18 NFI 23 
NFI C19 C20 C 0 1 N N N 63.356 77.237 123.867 -3.535 2.317  -0.892 C19 NFI 24 
NFI O4  O4  O 0 1 N N N 66.790 79.784 123.235 -7.600 1.133  0.493  O4  NFI 25 
NFI O5  O5  O 0 1 N N N 65.466 78.766 121.753 -6.273 2.711  -0.334 O5  NFI 26 
NFI H1  H1  H 0 1 N N N 60.015 79.792 128.328 0.211  -3.006 -0.660 H1  NFI 27 
NFI H2  H2  H 0 1 N N N 58.024 82.456 131.890 4.361  1.888  0.477  H2  NFI 28 
NFI H3  H3  H 0 1 N N N 56.333 78.587 131.244 7.377  -1.043 -0.387 H3  NFI 29 
NFI H4  H4  H 0 1 N N N 56.064 80.768 129.031 3.074  0.018  0.979  H4  NFI 30 
NFI H5  H5  H 0 1 N N N 56.876 79.205 128.680 3.002  0.456  -0.745 H5  NFI 31 
NFI H6  H6  H 0 1 N N N 63.165 82.747 125.830 -4.224 -3.219 1.026  H6  NFI 32 
NFI H7  H7  H 0 1 N N N 55.266 78.696 133.458 9.115  0.659  -0.026 H7  NFI 33 
NFI H8  H8  H 0 1 N N N 55.574 80.669 134.882 8.486  2.957  0.585  H8  NFI 34 
NFI H9  H9  H 0 1 N N N 56.949 82.545 134.102 6.117  3.571  0.834  H9  NFI 35 
NFI H10 H10 H 0 1 N N N 58.244 81.780 127.908 2.559  -1.913 -1.328 H10 NFI 36 
NFI H11 H11 H 0 1 N N N 56.874 81.184 126.911 2.630  -2.351 0.396  H11 NFI 37 
NFI H12 H12 H 0 1 N N N 61.133 82.265 127.174 -1.869 -3.752 0.609  H12 NFI 38 
NFI H13 H13 H 0 1 N N N 61.124 78.195 125.837 -1.172 0.217  -0.816 H13 NFI 39 
NFI H14 H14 H 0 1 N N N 63.906 76.616 124.590 -3.188 2.940  -0.068 H14 NFI 40 
NFI H15 H15 H 0 1 N N N 62.285 76.989 123.911 -2.720 2.162  -1.599 H15 NFI 41 
NFI H16 H16 H 0 1 N N N 63.736 77.042 122.853 -4.365 2.811  -1.397 H16 NFI 42 
NFI H17 H17 H 0 1 N N N 67.445 79.607 122.570 -8.330 1.767  0.474  H17 NFI 43 
# 
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 
NFI O5  C20 DOUB N N 1  
NFI C20 O4  SING N N 2  
NFI C20 C17 SING N N 3  
NFI C17 C18 DOUB Y N 4  
NFI C17 O3  SING Y N 5  
NFI C19 C18 SING N N 6  
NFI C18 C15 SING Y N 7  
NFI O3  C14 SING Y N 8  
NFI C15 C14 DOUB Y N 9  
NFI C15 C16 SING Y N 10 
NFI C14 C13 SING Y N 11 
NFI C16 C11 DOUB Y N 12 
NFI C13 C12 DOUB Y N 13 
NFI O2  C10 DOUB N N 14 
NFI C11 C12 SING Y N 15 
NFI C11 N1  SING N N 16 
NFI C10 N1  SING N N 17 
NFI C10 C9  SING N N 18 
NFI C9  C8  SING N N 19 
NFI C8  C7  SING N N 20 
NFI O1  C7  DOUB N N 21 
NFI C7  C5  SING N N 22 
NFI C5  C6  DOUB Y N 23 
NFI C5  C4  SING Y N 24 
NFI C6  C1  SING Y N 25 
NFI C4  C3  DOUB Y N 26 
NFI C1  C2  DOUB Y N 27 
NFI C3  C2  SING Y N 28 
NFI N1  H1  SING N N 29 
NFI C4  H2  SING N N 30 
NFI C6  H3  SING N N 31 
NFI C8  H4  SING N N 32 
NFI C8  H5  SING N N 33 
NFI C13 H6  SING N N 34 
NFI C1  H7  SING N N 35 
NFI C2  H8  SING N N 36 
NFI C3  H9  SING N N 37 
NFI C9  H10 SING N N 38 
NFI C9  H11 SING N N 39 
NFI C12 H12 SING N N 40 
NFI C16 H13 SING N N 41 
NFI C19 H14 SING N N 42 
NFI C19 H15 SING N N 43 
NFI C19 H16 SING N N 44 
NFI O4  H17 SING N N 45 
# 
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 
NFI InChI            InChI                1.06  "InChI=1S/C20H17NO5/c1-12-15-11-14(7-9-17(15)26-19(12)20(24)25)21-18(23)10-8-16(22)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,21,23)(H,24,25)" 
NFI InChIKey         InChI                1.06  ZXQOBDSXROLOQK-UHFFFAOYSA-N                                                                                                                  
NFI SMILES_CANONICAL CACTVS               3.385 "Cc1c(oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12)C(O)=O"                                                                                              
NFI SMILES           CACTVS               3.385 "Cc1c(oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12)C(O)=O"                                                                                              
NFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2oc1C(=O)O)NC(=O)CCC(=O)c3ccccc3"                                                                                                
NFI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2oc1C(=O)O)NC(=O)CCC(=O)c3ccccc3"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           NFI 
_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        "3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NFI "Create component" 2023-01-14 PDBJ 
NFI "Initial release"  2023-10-11 RCSB 
# 
