data_FDI
# 
_chem_comp.id                                    FDI 
_chem_comp.name                                  "4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        292.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FDI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1B9S 
_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 
FDI C1   C1   C 0 1 Y N N 33.587 -9.713  64.229 -0.700 0.279  -2.676 C1   FDI 1  
FDI C2   C2   C 0 1 Y N N 32.285 -9.460  63.700 -1.058 -0.001 -1.363 C2   FDI 2  
FDI C3   C3   C 0 1 Y N N 31.219 -10.366 64.009 -0.071 -0.264 -0.409 C3   FDI 3  
FDI C4   C4   C 0 1 Y N N 31.476 -11.502 64.830 1.261  -0.256 -0.775 C4   FDI 4  
FDI C5   C5   C 0 1 Y N N 32.767 -11.759 65.355 1.618  0.021  -2.097 C5   FDI 5  
FDI C6   C6   C 0 1 Y N N 33.826 -10.852 65.050 0.626  0.288  -3.045 C6   FDI 6  
FDI C10  C10  C 0 1 N N N 32.992 -12.965 66.201 3.039  0.031  -2.492 C10  FDI 7  
FDI O11  O11  O 0 1 N N N 31.917 -13.759 66.419 3.381  0.299  -3.768 O11  FDI 8  
FDI O12  O12  O 0 1 N N N 34.066 -13.213 66.653 3.900  -0.200 -1.668 O12  FDI 9  
FDI N13  N13  N 0 1 N N N 29.944 -10.158 63.520 -0.433 -0.542 0.914  N13  FDI 10 
FDI C14  C14  C 0 1 N N N 28.804 -10.676 64.094 0.389  -0.197 1.924  C14  FDI 11 
FDI C15  C15  C 0 1 N N N 27.983 -9.662  64.957 0.039  -0.569 3.342  C15  FDI 12 
FDI O16  O16  O 0 1 N N N 28.416 -11.835 63.935 1.411  0.412  1.692  O16  FDI 13 
FDI C17  C17  C 0 1 N N N 27.671 -8.396  64.119 1.217  -0.239 4.261  C17  FDI 14 
FDI C18  C18  C 0 1 N N N 26.219 -8.283  63.628 0.862  -0.616 5.701  C18  FDI 15 
FDI C24  C24  C 0 1 N N N 28.764 -9.361  66.276 -1.192 0.221  3.788  C24  FDI 16 
FDI C26  C26  C 0 1 N N N 28.736 -10.496 67.321 -0.898 1.720  3.691  C26  FDI 17 
FDI N32  N32  N 0 1 N N N 32.085 -8.357  62.902 -2.403 -0.009 -0.994 N32  FDI 18 
FDI C33  C33  C 0 1 N N N 31.534 -7.188  63.337 -3.359 -0.146 -1.934 C33  FDI 19 
FDI C34  C34  C 0 1 N N N 31.423 -6.122  62.243 -4.812 -0.005 -1.558 C34  FDI 20 
FDI O38  O38  O 0 1 N N N 31.148 -6.966  64.480 -3.051 -0.382 -3.083 O38  FDI 21 
FDI H1   H1   H 0 1 N N N 34.416 -9.022  64.001 -1.465 0.487  -3.410 H1   FDI 22 
FDI H4   H4   H 0 1 N N N 30.654 -12.200 65.065 2.025  -0.463 -0.040 H4   FDI 23 
FDI H6   H6   H 0 1 N N N 34.837 -11.032 65.452 0.900  0.503  -4.068 H6   FDI 24 
FDI H11  H11  H 0 1 N N N 32.060 -14.527 66.958 4.313  0.306  -4.027 H11  FDI 25 
FDI H13  H13  H 0 1 N N N 29.837 -9.585  62.682 -1.276 -0.982 1.105  H13  FDI 26 
FDI H15  H15  H 0 1 N N N 26.998 -10.093 65.253 -0.175 -1.636 3.395  H15  FDI 27 
FDI H171 1H17 H 0 0 N N N 27.958 -7.479  64.685 1.432  0.828  4.208  H171 FDI 28 
FDI H172 2H17 H 0 0 N N N 28.375 -8.321  63.257 2.094  -0.802 3.944  H172 FDI 29 
FDI H181 1H18 H 0 0 N N N 25.994 -7.372  63.025 1.701  -0.382 6.356  H181 FDI 30 
FDI H182 2H18 H 0 0 N N N 25.931 -9.199  63.061 -0.015 -0.053 6.018  H182 FDI 31 
FDI H183 3H18 H 0 0 N N N 25.514 -8.357  64.489 0.647  -1.684 5.754  H183 FDI 32 
FDI H241 1H24 H 0 0 N N N 29.816 -9.076  66.044 -2.035 -0.025 3.143  H241 FDI 33 
FDI H242 2H24 H 0 0 N N N 28.401 -8.409  66.730 -1.435 -0.035 4.819  H242 FDI 34 
FDI H261 1H26 H 0 0 N N N 29.293 -10.281 68.262 -1.781 2.283  3.994  H261 FDI 35 
FDI H262 2H26 H 0 0 N N N 27.683 -10.780 67.552 -0.064 1.970  4.347  H262 FDI 36 
FDI H263 3H26 H 0 0 N N N 29.098 -11.447 66.866 -0.641 1.974  2.663  H263 FDI 37 
FDI H32  H32  H 0 1 N N N 32.363 -8.409  61.922 -2.651 0.082  -0.060 H32  FDI 38 
FDI H341 1H34 H 0 0 N N N 30.972 -5.166  62.598 -5.432 -0.147 -2.443 H341 FDI 39 
FDI H342 2H34 H 0 0 N N N 32.415 -5.938  61.768 -5.068 -0.757 -0.811 H342 FDI 40 
FDI H343 3H34 H 0 0 N N N 30.866 -6.517  61.361 -4.986 0.988  -1.147 H343 FDI 41 
# 
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 
FDI C1  C2   DOUB Y N 1  
FDI C1  C6   SING Y N 2  
FDI C1  H1   SING N N 3  
FDI C2  C3   SING Y N 4  
FDI C2  N32  SING N N 5  
FDI C3  C4   DOUB Y N 6  
FDI C3  N13  SING N N 7  
FDI C4  C5   SING Y N 8  
FDI C4  H4   SING N N 9  
FDI C5  C6   DOUB Y N 10 
FDI C5  C10  SING N N 11 
FDI C6  H6   SING N N 12 
FDI C10 O11  SING N N 13 
FDI C10 O12  DOUB N N 14 
FDI O11 H11  SING N N 15 
FDI N13 C14  SING N N 16 
FDI N13 H13  SING N N 17 
FDI C14 C15  SING N N 18 
FDI C14 O16  DOUB N N 19 
FDI C15 C17  SING N N 20 
FDI C15 C24  SING N N 21 
FDI C15 H15  SING N N 22 
FDI C17 C18  SING N N 23 
FDI C17 H171 SING N N 24 
FDI C17 H172 SING N N 25 
FDI C18 H181 SING N N 26 
FDI C18 H182 SING N N 27 
FDI C18 H183 SING N N 28 
FDI C24 C26  SING N N 29 
FDI C24 H241 SING N N 30 
FDI C24 H242 SING N N 31 
FDI C26 H261 SING N N 32 
FDI C26 H262 SING N N 33 
FDI C26 H263 SING N N 34 
FDI N32 C33  SING N N 35 
FDI N32 H32  SING N N 36 
FDI C33 C34  SING N N 37 
FDI C33 O38  DOUB N N 38 
FDI C34 H341 SING N N 39 
FDI C34 H342 SING N N 40 
FDI C34 H343 SING N N 41 
# 
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 
FDI SMILES           ACDLabs              10.04 "O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C(CC)CC"                                                                                           
FDI SMILES_CANONICAL CACTVS               3.341 "CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O"                                                                                           
FDI SMILES           CACTVS               3.341 "CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O"                                                                                           
FDI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O"                                                                                           
FDI SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O"                                                                                           
FDI InChI            InChI                1.03  "InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)" 
FDI InChIKey         InChI                1.03  USKXJFHTBQWXCS-UHFFFAOYSA-N                                                                                                      
# 
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 
FDI "SYSTEMATIC NAME" ACDLabs              10.04 "4-(acetylamino)-3-[(2-ethylbutanoyl)amino]benzoic acid" 
FDI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-3-(2-ethylbutanoylamino)benzoic 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 
FDI "Create component"  1999-07-08 RCSB 
FDI "Modify descriptor" 2011-06-04 RCSB 
# 
