data_A1B1P
# 
_chem_comp.id                                    A1B1P 
_chem_comp.name                                  "(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-20 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        288.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1P 
_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        9NSU 
_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 
A1B1P C01 C1  C 0 1 N N S N N N -12.588 -8.670  17.262 -0.917 -0.108 0.659  C01 A1B1P 1  
A1B1P C02 C2  C 0 1 N N N N N N -13.972 -8.906  17.732 -1.833 -1.177 0.061  C02 A1B1P 2  
A1B1P C03 C3  C 0 1 N N N N N N -13.946 -9.450  19.157 -3.287 -0.859 0.414  C03 A1B1P 3  
A1B1P C04 C4  C 0 1 N N N N N N -15.070 -10.432 19.454 -4.190 -1.913 -0.175 C04 A1B1P 4  
A1B1P C08 C5  C 0 1 N N S N N N -10.483 -10.019 17.195 -0.185 2.196  0.403  C08 A1B1P 5  
A1B1P C09 C6  C 0 1 N N N N N N -10.000 -9.386  18.492 1.166  1.863  -0.247 C09 A1B1P 6  
A1B1P C10 C7  C 0 1 Y N N N N N -10.741 -8.144  18.889 1.460  0.407  0.009  C10 A1B1P 7  
A1B1P C11 C8  C 0 1 Y N N N N N -11.925 -7.796  18.318 0.526  -0.482 0.417  C11 A1B1P 8  
A1B1P C13 C9  C 0 1 Y N N N N N -11.517 -6.214  19.754 2.424  -1.654 0.249  C13 A1B1P 9  
A1B1P C14 C10 C 0 1 Y N N N N N -11.554 -5.067  20.563 3.428  -2.620 0.238  C14 A1B1P 10 
A1B1P C15 C11 C 0 1 Y N N N N N -10.522 -4.822  21.447 4.693  -2.205 -0.139 C15 A1B1P 11 
A1B1P C16 C12 C 0 1 Y N N N N N -9.459  -5.712  21.522 4.966  -0.893 -0.493 C16 A1B1P 12 
A1B1P C17 C13 C 0 1 Y N N N N N -9.424  -6.847  20.722 3.997  0.079  -0.491 C17 A1B1P 13 
A1B1P C18 C14 C 0 1 Y N N N N N -10.472 -7.102  19.825 2.709  -0.311 -0.113 C18 A1B1P 14 
A1B1P C19 C15 C 0 1 N N N N N N -10.099 -11.496 17.003 -0.641 3.557  -0.055 C19 A1B1P 15 
A1B1P N07 N1  N 0 1 N N N N N N -11.954 -10.035 17.167 -1.178 1.187  0.009  N07 A1B1P 16 
A1B1P N12 N2  N 0 1 Y N N N N N -12.378 -6.650  18.848 1.096  -1.718 0.563  N12 A1B1P 17 
A1B1P O05 O1  O 0 1 N N N N N N -16.272 -10.115 19.258 -3.718 -2.824 -0.812 O05 A1B1P 18 
A1B1P O06 O2  O 0 1 N N N N N N -14.774 -11.562 19.904 -5.517 -1.838 0.009  O06 A1B1P 19 
A1B1P O20 O3  O 0 1 N N N N N N -11.024 -12.346 16.929 -0.134 4.661  0.514  O20 A1B1P 20 
A1B1P O21 O4  O 0 1 N N N N N N -8.910  -11.875 16.874 -1.464 3.654  -0.934 O21 A1B1P 21 
A1B1P H1  H1  H 0 1 N N N N N N -12.581 -8.167  16.284 -1.100 -0.026 1.730  H1  A1B1P 22 
A1B1P H2  H2  H 0 1 N N N N N N -14.531 -7.959  17.712 -1.718 -1.190 -1.023 H2  A1B1P 23 
A1B1P H3  H3  H 0 1 N N N N N N -14.463 -9.635  17.071 -1.566 -2.153 0.466  H3  A1B1P 24 
A1B1P H4  H4  H 0 1 N N N N N N -12.986 -9.962  19.316 -3.403 -0.846 1.498  H4  A1B1P 25 
A1B1P H5  H5  H 0 1 N N N N N N -14.030 -8.603  19.854 -3.555 0.117  0.009  H5  A1B1P 26 
A1B1P H6  H6  H 0 1 N N N N N N -10.100 -9.437  16.344 -0.076 2.194  1.487  H6  A1B1P 27 
A1B1P H7  H7  H 0 1 N N N N N N -10.112 -10.126 19.298 1.113  2.046  -1.320 H7  A1B1P 28 
A1B1P H8  H8  H 0 1 N N N N N N -8.937  -9.130  18.375 1.949  2.480  0.194  H8  A1B1P 29 
A1B1P H9  H9  H 0 1 N N N N N N -12.385 -4.380  20.494 3.228  -3.645 0.511  H9  A1B1P 30 
A1B1P H10 H10 H 0 1 N N N N N N -10.542 -3.944  22.076 5.495  -2.928 -0.158 H10 A1B1P 31 
A1B1P H11 H11 H 0 1 N N N N N N -8.650  -5.520  22.211 5.973  -0.628 -0.778 H11 A1B1P 32 
A1B1P H12 H12 H 0 1 N N N N N N -8.592  -7.532  20.790 4.220  1.099  -0.768 H12 A1B1P 33 
A1B1P H13 H13 H 0 1 N N N N N N -12.247 -10.458 16.310 -2.115 1.507  0.203  H13 A1B1P 34 
A1B1P H15 H15 H 0 1 N N N N N N -13.233 -6.196  18.598 0.627  -2.519 0.847  H15 A1B1P 35 
A1B1P H16 H16 H 0 1 N N N N N N -15.568 -12.064 20.046 -6.055 -2.537 -0.388 H16 A1B1P 36 
A1B1P H17 H17 H 0 1 N N N N N N -10.652 -13.207 16.776 -0.457 5.512  0.187  H17 A1B1P 37 
# 
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 
A1B1P O21 C19 DOUB N N 1  
A1B1P O20 C19 SING N N 2  
A1B1P C19 C08 SING N N 3  
A1B1P N07 C08 SING N N 4  
A1B1P N07 C01 SING N N 5  
A1B1P C08 C09 SING N N 6  
A1B1P C01 C02 SING N N 7  
A1B1P C01 C11 SING N N 8  
A1B1P C02 C03 SING N N 9  
A1B1P C11 N12 SING Y N 10 
A1B1P C11 C10 DOUB Y N 11 
A1B1P C09 C10 SING N N 12 
A1B1P N12 C13 SING Y N 13 
A1B1P C10 C18 SING Y N 14 
A1B1P C03 C04 SING N N 15 
A1B1P O05 C04 DOUB N N 16 
A1B1P C04 O06 SING N N 17 
A1B1P C13 C18 DOUB Y N 18 
A1B1P C13 C14 SING Y N 19 
A1B1P C18 C17 SING Y N 20 
A1B1P C14 C15 DOUB Y N 21 
A1B1P C17 C16 DOUB Y N 22 
A1B1P C15 C16 SING Y N 23 
A1B1P C01 H1  SING N N 24 
A1B1P C02 H2  SING N N 25 
A1B1P C02 H3  SING N N 26 
A1B1P C03 H4  SING N N 27 
A1B1P C03 H5  SING N N 28 
A1B1P C08 H6  SING N N 29 
A1B1P C09 H7  SING N N 30 
A1B1P C09 H8  SING N N 31 
A1B1P C14 H9  SING N N 32 
A1B1P C15 H10 SING N N 33 
A1B1P C16 H11 SING N N 34 
A1B1P C17 H12 SING N N 35 
A1B1P N07 H13 SING N N 36 
A1B1P N12 H15 SING N N 37 
A1B1P O06 H16 SING N N 38 
A1B1P O20 H17 SING N N 39 
# 
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 
A1B1P SMILES           ACDLabs              14.52   "O=C(O)CCC1NC(Cc2c3ccccc3[NH]c21)C(=O)O"                                                                                                       
A1B1P InChI            InChI                1.06    "InChI=1S/C15H16N2O4/c18-13(19)6-5-11-14-9(7-12(16-11)15(20)21)8-3-1-2-4-10(8)17-14/h1-4,11-12,16-17H,5-7H2,(H,18,19)(H,20,21)/t11-,12-/m0/s1" 
A1B1P InChIKey         InChI                1.06    PPKGNUKJFFAWHY-RYUDHWBXSA-N                                                                                                                    
A1B1P SMILES_CANONICAL CACTVS               3.385   "OC(=O)CC[C@@H]1N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O"                                                                                             
A1B1P SMILES           CACTVS               3.385   "OC(=O)CC[CH]1N[CH](Cc2c1[nH]c3ccccc23)C(O)=O"                                                                                                 
A1B1P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3c([nH]2)[C@@H](N[C@@H](C3)C(=O)O)CCC(=O)O"                                                                                       
A1B1P SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c3c([nH]2)C(NC(C3)C(=O)O)CCC(=O)O"                                                                                                 
# 
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 
A1B1P "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid"                 
A1B1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole-3-carboxylic 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 
A1B1P "Create component" 2025-03-20 RCSB 
A1B1P "Initial release"  2025-04-23 RCSB 
# 
