data_A1L46
# 
_chem_comp.id                                    A1L46 
_chem_comp.name                                  "(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-22 
_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                        332.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L46 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L46 C01 C1  C 0 1 Y N N N N N ? ? ? -5.234 -0.674 0.622  C01 A1L46 1  
A1L46 C02 C2  C 0 1 Y N N N N N ? ? ? -5.020 -1.994 0.248  C02 A1L46 2  
A1L46 C03 C3  C 0 1 Y N N N N N ? ? ? -3.758 -2.431 -0.091 C03 A1L46 3  
A1L46 C04 C4  C 0 1 Y N N N N N ? ? ? -2.687 -1.544 -0.060 C04 A1L46 4  
A1L46 C05 C5  C 0 1 Y N N N N N ? ? ? -2.909 -0.206 0.320  C05 A1L46 5  
A1L46 C06 C6  C 0 1 Y N N N N N ? ? ? -4.197 0.214  0.660  C06 A1L46 6  
A1L46 C07 C7  C 0 1 Y N N N N N ? ? ? -0.712 -0.479 -0.148 C07 A1L46 7  
A1L46 C08 C8  C 0 1 Y N N N N N ? ? ? -1.609 0.447  0.249  C08 A1L46 8  
A1L46 C09 C9  C 0 1 N N S N N N ? ? ? 0.756  -0.174 -0.335 C09 A1L46 9  
A1L46 C10 C10 C 0 1 N N S N N N ? ? ? 0.132  2.159  -0.053 C10 A1L46 10 
A1L46 C11 C11 C 0 1 N N N N N N ? ? ? -1.256 1.883  0.543  C11 A1L46 11 
A1L46 C12 C12 C 0 1 N N N N N N ? ? ? 0.640  3.485  0.451  C12 A1L46 12 
A1L46 C13 C13 C 0 1 N N N N N N ? ? ? 1.064  -0.041 -1.804 C13 A1L46 13 
A1L46 C14 C14 C 0 1 N N N N N N ? ? ? 1.597  -1.301 0.268  C14 A1L46 14 
A1L46 C15 C15 C 0 1 N N N N N N ? ? ? 3.080  -0.929 0.188  C15 A1L46 15 
A1L46 C16 C16 C 0 1 N N N N N N ? ? ? 3.908  -2.039 0.782  C16 A1L46 16 
A1L46 N01 N1  N 0 1 Y N N N N N ? ? ? -1.343 -1.674 -0.336 N01 A1L46 17 
A1L46 N02 N2  N 0 1 N N N N N N ? ? ? 1.059  1.092  0.352  N02 A1L46 18 
A1L46 O01 O1  O 0 1 N N N N N N ? ? ? 1.436  3.521  1.359  O01 A1L46 19 
A1L46 O02 O2  O 0 1 N N N N N N ? ? ? 0.209  4.626  -0.110 O02 A1L46 20 
A1L46 O03 O3  O 0 1 N N N N N N ? ? ? 0.365  -0.594 -2.620 O03 A1L46 21 
A1L46 O04 O4  O 0 1 N N N N N N ? ? ? 2.114  0.692  -2.206 O04 A1L46 22 
A1L46 O05 O5  O 0 1 N N N N N N ? ? ? 3.369  -3.026 1.224  O05 A1L46 23 
A1L46 O06 O6  O 0 1 N N N N N N ? ? ? 5.246  -1.932 0.820  O06 A1L46 24 
A1L46 H01 H1  H 0 1 N N N N N N ? ? ? -6.230 -0.346 0.881  H01 A1L46 25 
A1L46 H02 H2  H 0 1 N N N N N N ? ? ? -5.850 -2.684 0.222  H02 A1L46 26 
A1L46 H03 H3  H 0 1 N N N N N N ? ? ? -3.601 -3.459 -0.380 H03 A1L46 27 
A1L46 H04 H4  H 0 1 N N N N N N ? ? ? -4.373 1.238  0.953  H04 A1L46 28 
A1L46 H07 H5  H 0 1 N N N N N N ? ? ? 0.061  2.187  -1.141 H07 A1L46 29 
A1L46 H09 H6  H 0 1 N N N N N N ? ? ? -1.992 2.545  0.087  H09 A1L46 30 
A1L46 H08 H7  H 0 1 N N N N N N ? ? ? -1.233 2.043  1.621  H08 A1L46 31 
A1L46 H12 H8  H 0 1 N N N N N N ? ? ? 1.315  -1.446 1.311  H12 A1L46 32 
A1L46 H13 H9  H 0 1 N N N N N N ? ? ? 1.423  -2.222 -0.288 H13 A1L46 33 
A1L46 H15 H10 H 0 1 N N N N N N ? ? ? 3.362  -0.784 -0.855 H15 A1L46 34 
A1L46 H14 H11 H 0 1 N N N N N N ? ? ? 3.254  -0.008 0.744  H14 A1L46 35 
A1L46 H05 H12 H 0 1 N N N N N N ? ? ? -0.909 -2.494 -0.621 H05 A1L46 36 
A1L46 H06 H13 H 0 1 N N N N N N ? ? ? 1.055  0.971  1.353  H06 A1L46 37 
A1L46 H2  H15 H 0 1 N N N N N N ? ? ? 0.564  5.452  0.247  H2  A1L46 38 
A1L46 H3  H16 H 0 1 N N N N N N ? ? ? 2.271  0.748  -3.159 H3  A1L46 39 
A1L46 H4  H17 H 0 1 N N N N N N ? ? ? 5.734  -2.669 1.211  H4  A1L46 40 
# 
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 
A1L46 C01 C02 DOUB Y N 1  
A1L46 C01 C06 SING Y N 2  
A1L46 C02 C03 SING Y N 3  
A1L46 C03 C04 DOUB Y N 4  
A1L46 C04 C05 SING Y N 5  
A1L46 C04 N01 SING Y N 6  
A1L46 C05 C06 DOUB Y N 7  
A1L46 C05 C08 SING Y N 8  
A1L46 N01 C07 SING Y N 9  
A1L46 C07 C08 DOUB Y N 10 
A1L46 C07 C09 SING N N 11 
A1L46 C08 C11 SING N N 12 
A1L46 C09 N02 SING N N 13 
A1L46 C09 C13 SING N N 14 
A1L46 C09 C14 SING N N 15 
A1L46 N02 C10 SING N N 16 
A1L46 C10 C11 SING N N 17 
A1L46 C10 C12 SING N N 18 
A1L46 C12 O01 DOUB N N 19 
A1L46 C12 O02 SING N N 20 
A1L46 C13 O03 DOUB N N 21 
A1L46 C13 O04 SING N N 22 
A1L46 C14 C15 SING N N 23 
A1L46 C15 C16 SING N N 24 
A1L46 C16 O05 DOUB N N 25 
A1L46 C16 O06 SING N N 26 
A1L46 C01 H01 SING N N 27 
A1L46 C02 H02 SING N N 28 
A1L46 C03 H03 SING N N 29 
A1L46 C06 H04 SING N N 30 
A1L46 C10 H07 SING N N 31 
A1L46 C11 H09 SING N N 32 
A1L46 C11 H08 SING N N 33 
A1L46 C14 H12 SING N N 34 
A1L46 C14 H13 SING N N 35 
A1L46 C15 H15 SING N N 36 
A1L46 C15 H14 SING N N 37 
A1L46 N01 H05 SING N N 38 
A1L46 N02 H06 SING N N 39 
A1L46 O02 H2  SING N N 40 
A1L46 O04 H3  SING N N 41 
A1L46 O06 H4  SING N N 42 
# 
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 
A1L46 InChI            InChI                1.06  "InChI=1S/C16H16N2O6/c19-12(20)5-6-16(15(23)24)13-9(7-11(18-16)14(21)22)8-3-1-2-4-10(8)17-13/h1-4,11,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/t11-,16-/m0/s1" 
A1L46 InChIKey         InChI                1.06  ZSFFNSLTDHOYOC-ZBEGNZNMSA-N                                                                                                                                   
A1L46 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC[C@@]1(N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O"                                                                                                     
A1L46 SMILES           CACTVS               3.385 "OC(=O)CC[C]1(N[CH](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O"                                                                                                         
A1L46 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c([nH]2)[C@@](N[C@@H](C3)C(=O)O)(CCC(=O)O)C(=O)O"                                                                                               
A1L46 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c([nH]2)C(NC(C3)C(=O)O)(CCC(=O)O)C(=O)O"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L46 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic 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 
A1L46 "Create component"   2024-10-22 PDBJ 
A1L46 "Modify coordinates" 2025-04-18 RCSB 
A1L46 "Initial release"    2025-04-23 RCSB 
# 
