data_A1AKQ
# 
_chem_comp.id                                    A1AKQ 
_chem_comp.name                                  "(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 Br N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-04 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        388.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKQ 
_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        7GZH 
_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.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 
A1AKQ N1  N1  N  0 1 Y N N N N N -6.601 15.160 -0.869 -4.209 -1.859 0.852  N1  A1AKQ 1  
A1AKQ C4  C1  C  0 1 Y N N N N N -4.302 15.131 -1.668 -3.341 0.121  -0.108 C4  A1AKQ 2  
A1AKQ C5  C2  C  0 1 Y N N N N N -5.685 15.168 -1.852 -3.192 -1.059 0.631  C5  A1AKQ 3  
A1AKQ C6  C3  C  0 1 Y N N N N N -6.081 15.145 0.360  -5.425 -1.594 0.389  C6  A1AKQ 4  
A1AKQ C7  C4  C  0 1 Y N N N N N -5.904 15.164 2.572  -7.598 -1.552 -0.181 C7  A1AKQ 5  
A1AKQ C8  C5  C  0 1 Y N N N N N -4.626 15.190 2.108  -7.077 -0.436 -0.714 C8  A1AKQ 6  
A1AKQ C10 C6  C  0 1 Y N N N N N -3.801 15.141 -0.369 -4.600 0.449  -0.618 C10 A1AKQ 7  
A1AKQ C13 C7  C  0 1 Y N N N N N -2.156 10.788 -4.436 3.553  0.038  -1.083 C13 A1AKQ 8  
A1AKQ C15 C8  C  0 1 Y N N N N N -0.358 11.391 -5.907 2.722  -1.110 0.849  C15 A1AKQ 9  
A1AKQ BR  BR1 BR 0 0 N N N N N N -1.363 8.746  -6.265 5.265  -2.000 -0.072 BR  A1AKQ 10 
A1AKQ C14 C9  C  0 1 Y N N N N N -1.283 10.471 -5.458 3.707  -0.928 -0.105 C14 A1AKQ 11 
A1AKQ C12 C10 C  0 1 Y N N N N N -2.117 12.059 -3.882 2.417  0.825  -1.104 C12 A1AKQ 12 
A1AKQ C16 C11 C  0 1 Y N N N N N -0.333 12.655 -5.343 1.588  -0.319 0.830  C16 A1AKQ 13 
A1AKQ C11 C12 C  0 1 Y N N N N N -1.228 13.018 -4.343 1.434  0.646  -0.147 C11 A1AKQ 14 
A1AKQ C2  C13 C  0 1 N N S N N N -1.235 14.444 -3.808 0.196  1.504  -0.170 C2  A1AKQ 15 
A1AKQ C1  C14 C  0 1 N N N N N N 0.184  14.901 -3.389 0.333  2.625  0.862  C1  A1AKQ 16 
A1AKQ C   C15 C  0 1 N N N N N N 0.765  14.038 -2.291 1.432  3.565  0.440  C   A1AKQ 17 
A1AKQ O1  O1  O  0 1 N N N N N N 1.909  13.450 -2.594 1.822  4.553  1.261  O1  A1AKQ 18 
A1AKQ O   O2  O  0 1 N N N N N N 0.214  13.868 -1.231 1.962  3.431  -0.637 O   A1AKQ 19 
A1AKQ N   N2  N  0 1 N N N N N N -2.150 14.664 -2.686 -0.974 0.683  0.153  N   A1AKQ 20 
A1AKQ C3  C16 C  0 1 N N N N N N -3.414 15.084 -2.868 -2.183 1.008  -0.344 C3  A1AKQ 21 
A1AKQ O2  O3  O  0 1 N N N N N N -3.837 15.393 -3.972 -2.322 2.030  -0.987 O2  A1AKQ 22 
A1AKQ C9  C17 C  0 1 Y N N N N N -4.701 15.169 0.688  -5.655 -0.424 -0.364 C9  A1AKQ 23 
A1AKQ N2  N3  N  0 1 Y N N N N N -6.794 15.109 1.524  -6.625 -2.253 0.480  N2  A1AKQ 24 
A1AKQ H6  H1  H  0 1 N N N N N N -6.049 15.206 -2.868 -2.221 -1.315 1.027  H6  A1AKQ 25 
A1AKQ H7  H2  H  0 1 N N N N N N -6.181 15.184 3.616  -8.632 -1.853 -0.262 H7  A1AKQ 26 
A1AKQ H8  H3  H  0 1 N N N N N N -3.726 15.221 2.704  -7.605 0.310  -1.290 H8  A1AKQ 27 
A1AKQ H9  H4  H  0 1 N N N N N N -2.736 15.127 -0.188 -4.750 1.352  -1.192 H9  A1AKQ 28 
A1AKQ H11 H5  H  0 1 N N N N N N -2.861 10.055 -4.072 4.323  0.181  -1.827 H11 A1AKQ 29 
A1AKQ H12 H6  H  0 1 N N N N N N 0.338  11.128 -6.689 2.842  -1.864 1.612  H12 A1AKQ 30 
A1AKQ H10 H7  H  0 1 N N N N N N -2.792 12.306 -3.076 2.296  1.580  -1.867 H10 A1AKQ 31 
A1AKQ H13 H8  H  0 1 N N N N N N 0.396  13.374 -5.687 0.819  -0.462 1.574  H13 A1AKQ 32 
A1AKQ H   H9  H  0 1 N N N N N N -1.550 15.099 -4.634 0.072  1.938  -1.163 H   A1AKQ 33 
A1AKQ H3  H10 H  0 1 N N N N N N 0.130  15.940 -3.031 -0.608 3.172  0.931  H3  A1AKQ 34 
A1AKQ H4  H11 H  0 1 N N N N N N 0.845  14.850 -4.266 0.575  2.196  1.834  H4  A1AKQ 35 
A1AKQ H2  H12 H  0 1 N N N N N N 2.190  12.908 -1.866 2.531  5.131  0.947  H2  A1AKQ 36 
A1AKQ H5  H13 H  0 1 N N N N N N -1.824 14.497 -1.755 -0.877 -0.095 0.724  H5  A1AKQ 37 
A1AKQ H1  H14 H  0 1 N N N N N N -7.789 15.053 1.601  -6.763 -3.093 0.944  H1  A1AKQ 38 
# 
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 
A1AKQ O   C   DOUB N N 1  
A1AKQ O1  C   SING N N 2  
A1AKQ C   C1  SING N N 3  
A1AKQ C1  C2  SING N N 4  
A1AKQ N   C2  SING N N 5  
A1AKQ C3  N   SING N N 6  
A1AKQ O2  C3  DOUB N N 7  
A1AKQ C4  C3  SING N N 8  
A1AKQ C4  C5  DOUB Y N 9  
A1AKQ C5  N1  SING Y N 10 
A1AKQ N1  C6  DOUB Y N 11 
A1AKQ C6  N2  SING Y N 12 
A1AKQ N2  C7  SING Y N 13 
A1AKQ C7  C8  DOUB Y N 14 
A1AKQ C8  C9  SING Y N 15 
A1AKQ C6  C9  SING Y N 16 
A1AKQ C9  C10 DOUB Y N 17 
A1AKQ C10 C4  SING Y N 18 
A1AKQ C2  C11 SING N N 19 
A1AKQ C11 C12 DOUB Y N 20 
A1AKQ C12 C13 SING Y N 21 
A1AKQ C13 C14 DOUB Y N 22 
A1AKQ C14 BR  SING N N 23 
A1AKQ C15 C14 SING Y N 24 
A1AKQ C16 C15 DOUB Y N 25 
A1AKQ C11 C16 SING Y N 26 
A1AKQ C5  H6  SING N N 27 
A1AKQ C7  H7  SING N N 28 
A1AKQ C8  H8  SING N N 29 
A1AKQ C10 H9  SING N N 30 
A1AKQ C13 H11 SING N N 31 
A1AKQ C15 H12 SING N N 32 
A1AKQ C12 H10 SING N N 33 
A1AKQ C16 H13 SING N N 34 
A1AKQ C2  H   SING N N 35 
A1AKQ C1  H3  SING N N 36 
A1AKQ C1  H4  SING N N 37 
A1AKQ O1  H2  SING N N 38 
A1AKQ N   H5  SING N N 39 
A1AKQ N2  H1  SING N N 40 
# 
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 
A1AKQ SMILES           ACDLabs              12.01 "Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc2cc[NH]c2nc1"                                                                                                         
A1AKQ InChI            InChI                1.06  "InChI=1S/C17H14BrN3O3/c18-13-3-1-10(2-4-13)14(8-15(22)23)21-17(24)12-7-11-5-6-19-16(11)20-9-12/h1-7,9,14H,8H2,(H,19,20)(H,21,24)(H,22,23)/t14-/m1/s1" 
A1AKQ InChIKey         InChI                1.06  QCHNMSZXYHCZMN-CQSZACIVSA-N                                                                                                                            
A1AKQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3"                                                                                                     
A1AKQ SMILES           CACTVS               3.385 "OC(=O)C[CH](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3"                                                                                                      
A1AKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br"                                                                                                     
A1AKQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br"                                                                                                         
# 
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 
A1AKQ "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid"      
A1AKQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-(4-bromophenyl)-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-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 
A1AKQ "Create component" 2024-04-04 RCSB 
A1AKQ "Initial release"  2024-05-15 RCSB 
# 
