data_A1AKP
# 
_chem_comp.id                                    A1AKP 
_chem_comp.name                                  "(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[3,2-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                     A1AKP 
_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        7GZG 
_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 
A1AKP N1  N1  N  0 1 Y N N N N N -4.981 15.731 0.172  6.710  -1.948 0.198  N1  A1AKP 1  
A1AKP C4  C1  C  0 1 Y N N N N N -2.869 14.869 -3.176 3.482  0.447  -0.479 C4  A1AKP 2  
A1AKP C5  C2  C  0 1 Y N N N N N -4.218 15.131 -3.395 4.679  0.926  -1.018 C5  A1AKP 3  
A1AKP C6  C3  C  0 1 Y N N N N N -5.040 15.410 -2.317 5.841  0.199  -0.853 C6  A1AKP 4  
A1AKP C7  C4  C  0 1 Y N N N N N -4.451 15.455 -1.066 5.778  -0.999 -0.146 C7  A1AKP 5  
A1AKP C8  C5  C  0 1 Y N N N N N -3.974 15.727 1.099  6.112  -2.951 0.908  C8  A1AKP 6  
A1AKP C10 C6  C  0 1 Y N N N N N -3.075 15.259 -0.890 4.535  -1.426 0.372  C10 A1AKP 7  
A1AKP C13 C7  C  0 1 Y N N N N N -0.233 10.342 -7.180 -3.545 0.175  -0.977 C13 A1AKP 8  
A1AKP C15 C8  C  0 1 Y N N N N N -2.059 9.957  -5.671 -2.499 -1.197 0.684  C15 A1AKP 9  
A1AKP BR  BR1 BR 0 0 N N N N N N -1.770 7.958  -7.662 -5.103 -2.040 -0.099 BR  A1AKP 10 
A1AKP C14 C9  C  0 1 Y N N N N N -1.320 9.581  -6.766 -3.580 -0.921 -0.134 C14 A1AKP 11 
A1AKP C12 C10 C  0 1 Y N N N N N 0.092  11.495 -6.474 -2.429 0.990  -1.006 C12 A1AKP 12 
A1AKP C16 C11 C  0 1 Y N N N N N -1.716 11.104 -4.979 -1.382 -0.385 0.651  C16 A1AKP 13 
A1AKP C11 C12 C  0 1 Y N N N N N -0.644 11.889 -5.360 -1.348 0.711  -0.192 C11 A1AKP 14 
A1AKP C2  C13 C  0 1 N N R N N N -0.146 12.832 -4.272 -0.131 1.599  -0.224 C2  A1AKP 15 
A1AKP C1  C14 C  0 1 N N N N N N 1.344  12.869 -4.189 -0.172 2.563  0.964  C1  A1AKP 16 
A1AKP C   C15 C  0 1 N N N N N N 1.381  12.273 -2.834 -1.326 3.518  0.796  C   A1AKP 17 
A1AKP O1  O1  O  0 1 N N N N N N 0.900  11.032 -2.817 -1.642 4.369  1.784  O1  A1AKP 18 
A1AKP O   O2  O  0 1 N N N N N N 1.477  12.953 -1.852 -1.967 3.517  -0.228 O   A1AKP 19 
A1AKP N   N2  N  0 1 N N N N N N -0.739 14.153 -4.116 1.078  0.775  -0.142 N   A1AKP 20 
A1AKP C3  C16 C  0 1 N N N N N N -2.021 14.418 -4.344 2.238  1.228  -0.658 C3  A1AKP 21 
A1AKP O2  O3  O  0 1 N N N N N N -2.444 14.475 -5.485 2.262  2.278  -1.270 O2  A1AKP 22 
A1AKP N2  N3  N  0 1 Y N N N N N -2.300 14.949 -1.959 3.444  -0.697 0.189  N2  A1AKP 23 
A1AKP C9  C17 C  0 1 Y N N N N N -2.784 15.457 0.498  4.802  -2.695 1.053  C9  A1AKP 24 
A1AKP H1  H1  H  0 1 N N N N N N -5.947 15.906 0.364  7.651  -1.913 -0.033 H1  A1AKP 25 
A1AKP H6  H2  H  0 1 N N N N N N -4.620 15.117 -4.397 4.694  1.860  -1.561 H6  A1AKP 26 
A1AKP H7  H3  H  0 1 N N N N N N -6.098 15.585 -2.447 6.777  0.550  -1.261 H7  A1AKP 27 
A1AKP H8  H4  H  0 1 N N N N N N -4.105 15.912 2.155  6.620  -3.823 1.295  H8  A1AKP 28 
A1AKP H11 H5  H  0 1 N N N N N N 0.351  10.042 -8.038 -4.389 0.391  -1.617 H11 A1AKP 29 
A1AKP H12 H6  H  0 1 N N N N N N -2.902 9.361  -5.353 -2.526 -2.053 1.343  H12 A1AKP 30 
A1AKP H10 H7  H  0 1 N N N N N N 0.930  12.095 -6.796 -2.402 1.846  -1.664 H10 A1AKP 31 
A1AKP H13 H8  H  0 1 N N N N N N -2.301 11.394 -4.119 -0.538 -0.601 1.290  H13 A1AKP 32 
A1AKP H   H9  H  0 1 N N N N N N -0.434 12.312 -3.347 -0.121 2.168  -1.153 H   A1AKP 33 
A1AKP H3  H10 H  0 1 N N N N N N 1.756  13.888 -4.226 -0.300 1.997  1.887  H3  A1AKP 34 
A1AKP H4  H11 H  0 1 N N N N N N 1.837  12.247 -4.951 0.761  3.125  1.009  H4  A1AKP 35 
A1AKP H2  H12 H  0 1 N N N N N N 0.659  10.797 -1.928 -2.390 4.963  1.630  H2  A1AKP 36 
A1AKP H5  H13 H  0 1 N N N N N N -0.148 14.903 -3.820 1.043  -0.096 0.283  H5  A1AKP 37 
A1AKP H9  H14 H  0 1 N N N N N N -1.815 15.403 0.972  4.081  -3.312 1.569  H9  A1AKP 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 
A1AKP O   C   DOUB N N 1  
A1AKP O1  C   SING N N 2  
A1AKP C   C1  SING N N 3  
A1AKP C1  C2  SING N N 4  
A1AKP N   C2  SING N N 5  
A1AKP C3  N   SING N N 6  
A1AKP O2  C3  DOUB N N 7  
A1AKP C4  C3  SING N N 8  
A1AKP C4  C5  DOUB Y N 9  
A1AKP C5  C6  SING Y N 10 
A1AKP C6  C7  DOUB Y N 11 
A1AKP C7  N1  SING Y N 12 
A1AKP N1  C8  SING Y N 13 
A1AKP C8  C9  DOUB Y N 14 
A1AKP C9  C10 SING Y N 15 
A1AKP C7  C10 SING Y N 16 
A1AKP C10 N2  DOUB Y N 17 
A1AKP N2  C4  SING Y N 18 
A1AKP C2  C11 SING N N 19 
A1AKP C11 C12 DOUB Y N 20 
A1AKP C12 C13 SING Y N 21 
A1AKP C13 C14 DOUB Y N 22 
A1AKP C14 BR  SING N N 23 
A1AKP C15 C14 SING Y N 24 
A1AKP C16 C15 DOUB Y N 25 
A1AKP C11 C16 SING Y N 26 
A1AKP N1  H1  SING N N 27 
A1AKP C5  H6  SING N N 28 
A1AKP C6  H7  SING N N 29 
A1AKP C8  H8  SING N N 30 
A1AKP C13 H11 SING N N 31 
A1AKP C15 H12 SING N N 32 
A1AKP C12 H10 SING N N 33 
A1AKP C16 H13 SING N N 34 
A1AKP C2  H   SING N N 35 
A1AKP C1  H3  SING N N 36 
A1AKP C1  H4  SING N N 37 
A1AKP O1  H2  SING N N 38 
A1AKP N   H5  SING N N 39 
A1AKP C9  H9  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 
A1AKP SMILES           ACDLabs              12.01 "Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccc2[NH]ccc2n1"                                                                                                 
A1AKP InChI            InChI                1.06  "InChI=1S/C17H14BrN3O3/c18-11-3-1-10(2-4-11)15(9-16(22)23)21-17(24)14-6-5-12-13(20-14)7-8-19-12/h1-8,15,19H,9H2,(H,21,24)(H,22,23)/t15-/m1/s1" 
A1AKP InChIKey         InChI                1.06  RPRLEBLWBSIJBD-OAHLLOKOSA-N                                                                                                                    
A1AKP SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@@H](NC(=O)c1ccc2[nH]ccc2n1)c3ccc(Br)cc3"                                                                                            
A1AKP SMILES           CACTVS               3.385 "OC(=O)C[CH](NC(=O)c1ccc2[nH]ccc2n1)c3ccc(Br)cc3"                                                                                              
A1AKP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2ccc3c(n2)cc[nH]3)Br"                                                                                          
A1AKP SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(CC(=O)O)NC(=O)c2ccc3c(n2)cc[nH]3)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 
A1AKP "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)amino]propanoic acid"      
A1AKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-(4-bromophenyl)-3-(1~{H}-pyrrolo[3,2-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 
A1AKP "Create component" 2024-04-04 RCSB 
A1AKP "Initial release"  2024-05-15 RCSB 
# 
