data_A1A7M
# 
_chem_comp.id                                    A1A7M 
_chem_comp.name                                  "(3R)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        346.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7M 
_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        7HHU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1A7M N2  N1  N 0 1 Y N N N N N -45.871 -29.027 7.814  3.733  -0.499 -2.127 N2  A1A7M 1  
A1A7M C3  C1  C 0 1 N N R N N N -44.130 -29.167 1.914  -1.368 -1.001 0.230  C3  A1A7M 2  
A1A7M C6  C2  C 0 1 Y N N N N N -45.076 -29.254 6.745  2.532  -0.599 -1.597 C6  A1A7M 3  
A1A7M C9  C3  C 0 1 Y N N N N N -46.976 -29.336 5.274  3.259  0.714  0.283  C9  A1A7M 4  
A1A7M C12 C4  C 0 1 N N N N N N -49.240 -29.045 6.029  5.438  1.600  0.556  C12 A1A7M 5  
A1A7M C14 C5  C 0 1 Y N N N N N -45.809 -31.074 1.656  -2.048 0.947  -1.186 C14 A1A7M 6  
A1A7M C17 C6  C 0 1 Y N N N N N -44.405 -32.159 -0.511 -4.121 1.569  0.541  C17 A1A7M 7  
A1A7M C1  C7  C 0 1 N N N N N N -45.328 -26.912 1.207  -1.185 -3.470 0.087  C1  A1A7M 8  
A1A7M C10 C8  C 0 1 N N N N N N -47.827 -29.471 4.031  3.271  1.464  1.594  C10 A1A7M 9  
A1A7M C11 C9  C 0 1 N N N N N N -49.246 -29.074 4.485  4.764  1.641  1.945  C11 A1A7M 10 
A1A7M C13 C10 C 0 1 Y N N N N N -44.629 -30.433 1.206  -2.262 0.177  -0.058 C13 A1A7M 11 
A1A7M C15 C11 C 0 1 Y N N N N N -46.283 -32.245 1.031  -2.865 2.031  -1.448 C15 A1A7M 12 
A1A7M C16 C12 C 0 1 Y N N N N N -45.579 -32.788 -0.058 -3.901 2.343  -0.585 C16 A1A7M 13 
A1A7M C18 C13 C 0 1 Y N N N N N -43.927 -30.992 0.115  -3.299 0.486  0.806  C18 A1A7M 14 
A1A7M C2  C14 C 0 1 N N N N N N -44.137 -27.871 1.053  -2.011 -2.276 -0.318 C2  A1A7M 15 
A1A7M C4  C15 C 0 1 N N N N N N -44.644 -29.685 4.276  0.899  -0.108 0.227  C4  A1A7M 16 
A1A7M C5  C16 C 0 1 Y N N N N N -45.568 -29.413 5.426  2.247  0.003  -0.370 C5  A1A7M 17 
A1A7M C7  C17 C 0 1 Y N N N N N -47.208 -28.950 7.649  4.705  0.165  -1.533 C7  A1A7M 18 
A1A7M C8  C18 C 0 1 Y N N N N N -47.782 -29.102 6.382  4.503  0.791  -0.315 C8  A1A7M 19 
A1A7M F1  F1  F 0 1 N N N N N N -46.022 -33.913 -0.671 -4.703 3.399  -0.845 F1  A1A7M 20 
A1A7M F2  F2  F 0 1 N N N N N N -42.794 -30.416 -0.353 -3.511 -0.270 1.905  F2  A1A7M 21 
A1A7M N1  N2  N 0 1 N N N N N N -44.897 -29.011 3.144  -0.067 -0.795 -0.412 N1  A1A7M 22 
A1A7M O1  O1  O 0 1 N N N N N N -46.305 -27.294 1.885  -1.495 -4.690 -0.379 O1  A1A7M 23 
A1A7M O2  O2  O 0 1 N N N N N N -43.722 -30.498 4.386  0.663  0.422  1.296  O2  A1A7M 24 
A1A7M O3  O3  O 0 1 N N N N N N -45.232 -25.798 0.642  -0.244 -3.329 0.832  O3  A1A7M 25 
A1A7M H1  H1  H 0 1 N N N N N N -43.082 -29.351 2.194  -1.230 -1.098 1.307  H1  A1A7M 26 
A1A7M H5  H2  H 0 1 N N N N N N -44.010 -29.318 6.905  1.762  -1.152 -2.115 H5  A1A7M 27 
A1A7M H11 H3  H 0 1 N N N N N N -49.699 -28.119 6.405  5.546  2.609  0.159  H11 A1A7M 28 
A1A7M H12 H4  H 0 1 N N N N N N -49.777 -29.913 6.439  6.411  1.113  0.621  H12 A1A7M 29 
A1A7M H13 H5  H 0 1 N N N N N N -46.354 -30.659 2.491  -1.240 0.705  -1.859 H13 A1A7M 30 
A1A7M H15 H6  H 0 1 N N N N N N -43.865 -32.576 -1.348 -4.929 1.811  1.215  H15 A1A7M 31 
A1A7M H7  H7  H 0 1 N N N N N N -47.813 -30.507 3.662  2.792  2.436  1.478  H7  A1A7M 32 
A1A7M H8  H8  H 0 1 N N N N N N -47.469 -28.795 3.240  2.767  0.883  2.367  H8  A1A7M 33 
A1A7M H9  H9  H 0 1 N N N N N N -49.504 -28.080 4.090  5.115  0.820  2.570  H9  A1A7M 34 
A1A7M H10 H10 H 0 1 N N N N N N -49.977 -29.812 4.125  4.937  2.601  2.431  H10 A1A7M 35 
A1A7M H14 H11 H 0 1 N N N N N N -47.183 -32.723 1.387  -2.694 2.635  -2.327 H14 A1A7M 36 
A1A7M H3  H12 H 0 1 N N N N N N -44.098 -28.179 -0.002 -3.019 -2.378 0.086  H3  A1A7M 37 
A1A7M H2  H13 H 0 1 N N N N N N -43.227 -27.306 1.304  -2.060 -2.220 -1.405 H2  A1A7M 38 
A1A7M H6  H14 H 0 1 N N N N N N -47.842 -28.769 8.504  5.675  0.222  -2.005 H6  A1A7M 39 
A1A7M H4  H15 H 0 1 N N N N N N -45.658 -28.362 3.144  0.098  -1.154 -1.298 H4  A1A7M 40 
A1A7M H16 H16 H 0 1 N N N N N N -46.964 -26.610 1.906  -0.936 -5.425 -0.091 H16 A1A7M 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 
A1A7M F1  C16 SING N N 1  
A1A7M C17 C16 DOUB Y N 2  
A1A7M C17 C18 SING Y N 3  
A1A7M F2  C18 SING N N 4  
A1A7M C16 C15 SING Y N 5  
A1A7M C18 C13 DOUB Y N 6  
A1A7M O3  C1  DOUB N N 7  
A1A7M C15 C14 DOUB Y N 8  
A1A7M C2  C1  SING N N 9  
A1A7M C2  C3  SING N N 10 
A1A7M C13 C14 SING Y N 11 
A1A7M C13 C3  SING N N 12 
A1A7M C1  O1  SING N N 13 
A1A7M C3  N1  SING N N 14 
A1A7M N1  C4  SING N N 15 
A1A7M C10 C11 SING N N 16 
A1A7M C10 C9  SING N N 17 
A1A7M C4  O2  DOUB N N 18 
A1A7M C4  C5  SING N N 19 
A1A7M C11 C12 SING N N 20 
A1A7M C9  C5  DOUB Y N 21 
A1A7M C9  C8  SING Y N 22 
A1A7M C5  C6  SING Y N 23 
A1A7M C12 C8  SING N N 24 
A1A7M C8  C7  DOUB Y N 25 
A1A7M C6  N2  DOUB Y N 26 
A1A7M C7  N2  SING Y N 27 
A1A7M C3  H1  SING N N 28 
A1A7M C6  H5  SING N N 29 
A1A7M C12 H11 SING N N 30 
A1A7M C12 H12 SING N N 31 
A1A7M C14 H13 SING N N 32 
A1A7M C17 H15 SING N N 33 
A1A7M C10 H7  SING N N 34 
A1A7M C10 H8  SING N N 35 
A1A7M C11 H9  SING N N 36 
A1A7M C11 H10 SING N N 37 
A1A7M C15 H14 SING N N 38 
A1A7M C2  H3  SING N N 39 
A1A7M C2  H2  SING N N 40 
A1A7M C7  H6  SING N N 41 
A1A7M N1  H4  SING N N 42 
A1A7M O1  H16 SING N N 43 
# 
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 
A1A7M SMILES           ACDLabs              14.52   "Fc1ccc(c(F)c1)C(CC(=O)O)NC(=O)c1cncc2CCCc12"                                                                                                          
A1A7M InChI            InChI                1.06    "InChI=1S/C18H16F2N2O3/c19-11-4-5-13(15(20)6-11)16(7-17(23)24)22-18(25)14-9-21-8-10-2-1-3-12(10)14/h4-6,8-9,16H,1-3,7H2,(H,22,25)(H,23,24)/t16-/m1/s1" 
A1A7M InChIKey         InChI                1.06    VHQBHGSPCBWIHX-MRXNPFEDSA-N                                                                                                                            
A1A7M SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@@H](NC(=O)c1cncc2CCCc12)c3ccc(F)cc3F"                                                                                                       
A1A7M SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1cncc2CCCc12)c3ccc(F)cc3F"                                                                                                         
A1A7M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1F)F)[C@@H](CC(=O)O)NC(=O)c2cncc3c2CCC3"                                                                                                     
A1A7M SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1F)F)C(CC(=O)O)NC(=O)c2cncc3c2CCC3"                                                                                                          
# 
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 
A1A7M "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid"            
A1A7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-[2,4-bis(fluoranyl)phenyl]-3-(6,7-dihydro-5~{H}-cyclopenta[c]pyridin-4-ylcarbonylamino)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 
A1A7M "Create component" 2024-09-17 RCSB 
A1A7M "Initial release"  2025-08-20 RCSB 
# 
