data_M8I
# 
_chem_comp.id                                    M8I 
_chem_comp.name                                  "3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-05 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        352.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M8I 
_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        7FWD 
_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 
M8I C10 C1  C 0 1 N N N 6.872  6.378 14.786 -4.907 1.191  -0.399 C10 M8I 1  
M8I C15 C2  C 0 1 Y N N 3.456  5.611 18.767 -0.908 -0.785 -0.794 C15 M8I 2  
M8I C16 C3  C 0 1 Y N N 2.134  5.414 18.436 -0.947 -2.160 -0.864 C16 M8I 3  
M8I C17 C4  C 0 1 Y N N 1.780  7.817 18.535 0.256  -2.294 1.229  C17 M8I 4  
M8I C18 C5  C 0 1 Y N N 4.057  6.543 22.103 3.345  2.341  0.285  C18 M8I 5  
M8I C19 C6  C 0 1 Y N N 5.255  8.512 22.722 2.463  0.251  -0.542 C19 M8I 6  
M8I C21 C7  C 0 1 N N N 7.227  6.848 16.176 -3.482 1.641  -0.594 C21 M8I 7  
M8I C22 C8  C 0 1 Y N N 3.624  7.533 24.225 4.830  0.615  -0.460 C22 M8I 8  
M8I C24 C9  C 0 1 Y N N 3.327  6.512 23.326 4.626  1.881  0.065  C24 M8I 9  
M8I C25 C10 C 0 1 Y N N 4.578  8.513 23.939 3.749  -0.199 -0.758 C25 M8I 10 
M8I N1  N1  N 0 1 Y N N 5.315  7.115 19.344 -0.247 1.235  0.348  N1  M8I 11 
M8I C2  C11 C 0 1 Y N N 5.753  7.513 20.534 0.876  2.016  0.215  C2  M8I 12 
M8I C3  C12 C 0 1 Y N N 7.120  7.753 20.397 0.497  3.318  0.337  C3  M8I 13 
M8I C4  C13 C 0 1 Y N N 6.341  7.116 18.455 -1.322 2.054  0.552  C4  M8I 14 
M8I C5  C14 C 0 1 Y N N 7.491  7.505 19.081 -0.892 3.333  0.550  C5  M8I 15 
M8I C6  C15 C 0 1 N N N -0.154 6.210 17.925 -0.404 -4.400 0.077  C6  M8I 16 
M8I C7  C16 C 0 1 Y N N 3.936  6.878 19.005 -0.285 -0.160 0.280  C7  M8I 17 
M8I C8  C17 C 0 1 Y N N 5.036  7.535 21.808 2.252  1.527  -0.018 C8  M8I 18 
M8I C9  C18 C 0 1 Y N N 1.296  6.496 18.298 -0.364 -2.926 0.148  C9  M8I 19 
M8I O11 O1  O 0 1 N N N -0.644 5.103 18.119 -0.945 -4.949 -0.864 O11 M8I 20 
M8I C12 C19 C 0 1 N N N 6.075  6.742 17.053 -2.747 1.604  0.748  C12 M8I 21 
M8I O13 O2  O 0 1 N N N 6.597  5.158 14.655 -5.295 0.874  0.700  O13 M8I 22 
M8I C14 C20 C 0 1 Y N N 3.125  8.031 18.859 0.301  -0.919 1.288  C14 M8I 23 
M8I N20 N2  N 0 1 N N N -0.841 7.302 17.432 0.158  -5.138 1.054  N20 M8I 24 
M8I O23 O3  O 0 1 N N N 6.854  7.203 13.805 -5.747 1.149  -1.445 O23 M8I 25 
M8I F26 F1  F 0 1 N N N 2.943  7.535 25.383 6.087  0.169  -0.674 F26 M8I 26 
M8I H32 H1  H 0 1 N N N 4.122  4.764 18.840 -1.358 -0.192 -1.577 H32 M8I 27 
M8I H33 H2  H 0 1 N N N 1.756  4.413 18.285 -1.428 -2.645 -1.701 H33 M8I 28 
M8I H34 H3  H 0 1 N N N 1.105  8.657 18.464 0.707  -2.884 2.013  H34 M8I 29 
M8I H35 H4  H 0 1 N N N 3.859  5.779 21.365 3.187  3.328  0.694  H35 M8I 30 
M8I H36 H5  H 0 1 N N N 5.962  9.298 22.504 1.621  -0.384 -0.775 H36 M8I 31 
M8I H40 H6  H 0 1 N N N 8.043  6.226 16.572 -2.984 0.976  -1.299 H40 M8I 32 
M8I H39 H7  H 0 1 N N N 7.554  7.897 16.132 -3.473 2.659  -0.985 H39 M8I 33 
M8I H42 H8  H 0 1 N N N 2.594  5.749 23.541 5.472  2.508  0.303  H42 M8I 34 
M8I H43 H9  H 0 1 N N N 4.793  9.279 24.669 3.913  -1.189 -1.159 H43 M8I 35 
M8I H27 H10 H 0 1 N N N 7.782  8.079 21.185 1.145  4.180  0.281  H27 M8I 36 
M8I H28 H11 H 0 1 N N N 8.475  7.599 18.647 -1.505 4.212  0.687  H28 M8I 37 
M8I H30 H12 H 0 1 N N N 5.724  5.700 17.035 -3.245 2.269  1.453  H30 M8I 38 
M8I H29 H13 H 0 1 N N N 5.285  7.402 16.665 -2.757 0.587  1.139  H29 M8I 39 
M8I H31 H14 H 0 1 N N N 3.525  9.026 18.991 0.783  -0.430 2.121  H31 M8I 40 
M8I H38 H15 H 0 1 N N N -1.812 7.221 17.205 0.590  -4.701 1.805  H38 M8I 41 
M8I H37 H16 H 0 1 N N N -0.368 8.173 17.302 0.132  -6.107 1.007  H37 M8I 42 
M8I H1  H17 H 0 1 N N N 6.608  6.745 13.010 -6.652 0.858  -1.270 H1  M8I 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 
M8I N1  C2  SING Y N 1  
M8I C2  C3  DOUB Y N 2  
M8I N1  C4  SING Y N 3  
M8I C3  C5  SING Y N 4  
M8I C4  C5  DOUB Y N 5  
M8I N1  C7  SING N N 6  
M8I C2  C8  SING N N 7  
M8I C6  C9  SING N N 8  
M8I C6  O11 DOUB N N 9  
M8I C4  C12 SING N N 10 
M8I C10 O13 DOUB N N 11 
M8I C7  C14 DOUB Y N 12 
M8I C7  C15 SING Y N 13 
M8I C9  C16 SING Y N 14 
M8I C15 C16 DOUB Y N 15 
M8I C9  C17 DOUB Y N 16 
M8I C14 C17 SING Y N 17 
M8I C8  C18 DOUB Y N 18 
M8I C8  C19 SING Y N 19 
M8I C6  N20 SING N N 20 
M8I C10 C21 SING N N 21 
M8I C12 C21 SING N N 22 
M8I C10 O23 SING N N 23 
M8I C18 C24 SING Y N 24 
M8I C22 C24 DOUB Y N 25 
M8I C19 C25 DOUB Y N 26 
M8I C22 C25 SING Y N 27 
M8I C22 F26 SING N N 28 
M8I C15 H32 SING N N 29 
M8I C16 H33 SING N N 30 
M8I C17 H34 SING N N 31 
M8I C18 H35 SING N N 32 
M8I C19 H36 SING N N 33 
M8I C21 H40 SING N N 34 
M8I C21 H39 SING N N 35 
M8I C24 H42 SING N N 36 
M8I C25 H43 SING N N 37 
M8I C3  H27 SING N N 38 
M8I C5  H28 SING N N 39 
M8I C12 H30 SING N N 40 
M8I C12 H29 SING N N 41 
M8I C14 H31 SING N N 42 
M8I N20 H38 SING N N 43 
M8I N20 H37 SING N N 44 
M8I O23 H1  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 
M8I SMILES           ACDLabs              12.01 "NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1"                                                                                             
M8I InChI            InChI                1.06  "InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)" 
M8I InChIKey         InChI                1.06  DVEWQLDDFLVLMR-UHFFFAOYSA-N                                                                                                                
M8I SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3"                                                                                             
M8I SMILES           CACTVS               3.385 "NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c3ccc(F)cc3"                                                                                             
M8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(n2c3ccc(cc3)C(=O)N)CCC(=O)O)F"                                                                                             
M8I SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc(n2c3ccc(cc3)C(=O)N)CCC(=O)O)F"                                                                                             
# 
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 
M8I "SYSTEMATIC NAME" ACDLabs              12.01 "3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid" 
M8I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[1-(4-aminocarbonylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic 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 
M8I "Create component" 2023-05-05 RCSB 
M8I "Initial release"  2023-06-14 RCSB 
# 
