data_A1BE4
# 
_chem_comp.id                                    A1BE4 
_chem_comp.name                                  "1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-01 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        226.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE4 
_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        9E6C 
_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 
A1BE4 C4  C1  C 0 1 Y N N N N N 146.314 182.354 194.561 -0.288 0.257  0.002  C4  A1BE4 1  
A1BE4 C5  C2  C 0 1 Y N N N N N 147.386 182.462 193.681 0.897  0.988  0.000  C5  A1BE4 2  
A1BE4 C6  C3  C 0 1 Y N N N N N 147.097 182.544 192.316 2.107  0.298  0.001  C6  A1BE4 3  
A1BE4 C8  C4  C 0 1 N N N N N N 148.230 182.626 191.307 3.377  1.052  0.000  C8  A1BE4 4  
A1BE4 C13 C5  C 0 1 Y N N N N N 146.561 182.024 198.363 -3.790 1.811  -0.003 C13 A1BE4 5  
A1BE4 C15 C6  C 0 1 Y N N N N N 144.294 181.983 197.544 -3.812 -0.590 0.002  C15 A1BE4 6  
A1BE4 C1  C7  C 0 1 N N N N N N 143.424 182.479 192.060 1.137  -3.260 -0.006 C1  A1BE4 7  
A1BE4 C11 C8  C 0 1 Y N N N N N 146.168 182.228 196.000 -1.717 0.606  0.001  C11 A1BE4 8  
A1BE4 C12 C9  C 0 1 Y N N N N N 147.051 182.175 197.075 -2.412 1.814  -0.002 C12 A1BE4 9  
A1BE4 C14 C10 C 0 1 Y N N N N N 145.196 181.931 198.596 -4.486 0.611  -0.001 C14 A1BE4 10 
A1BE4 C16 C11 C 0 1 Y N N N N N 144.787 182.132 196.254 -2.420 -0.609 0.003  C16 A1BE4 11 
A1BE4 C2  C12 C 0 1 Y N N N N N 144.802 182.432 192.651 1.037  -1.757 -0.002 C2  A1BE4 12 
A1BE4 C3  C13 C 0 1 Y N N N N N 145.015 182.333 194.027 -0.219 -1.148 -0.002 C3  A1BE4 13 
A1BE4 N17 N1  N 0 1 Y N N N N N 144.103 182.198 195.055 -1.504 -1.644 0.005  N17 A1BE4 14 
A1BE4 N7  N2  N 0 1 Y N N N N N 145.850 182.532 191.815 2.132  -1.033 0.004  N7  A1BE4 15 
A1BE4 O10 O1  O 0 1 N N N N N N 149.406 182.578 191.751 4.552  0.393  0.001  O10 A1BE4 16 
A1BE4 O9  O2  O 0 1 N N N N N N 147.922 182.728 190.100 3.362  2.267  -0.002 O9  A1BE4 17 
A1BE4 H5  H1  H 0 1 N N N N N N 148.405 182.482 194.040 0.878  2.067  -0.002 H5  A1BE4 18 
A1BE4 H13 H2  H 0 1 N N N N N N 147.249 181.978 199.194 -4.330 2.746  -0.005 H13 A1BE4 19 
A1BE4 H15 H3  H 0 1 N N N N N N 143.232 181.909 197.724 -4.364 -1.518 0.004  H15 A1BE4 20 
A1BE4 H1C H4  H 0 1 N N N N N N 143.496 182.595 190.969 1.162  -3.620 -1.035 H1C A1BE4 21 
A1BE4 H1A H5  H 0 1 N N N N N N 142.892 181.545 192.295 2.048  -3.565 0.508  H1A A1BE4 22 
A1BE4 H1B H6  H 0 1 N N N N N N 142.872 183.331 192.483 0.272  -3.683 0.505  H1B A1BE4 23 
A1BE4 H12 H7  H 0 1 N N N N N N 148.115 182.251 196.906 -1.873 2.749  -0.004 H12 A1BE4 24 
A1BE4 H14 H8  H 0 1 N N N N N N 144.833 181.817 199.607 -5.567 0.619  -0.002 H14 A1BE4 25 
A1BE4 H17 H9  H 0 1 N N N N N N 143.110 182.155 194.949 -1.734 -2.587 0.011  H17 A1BE4 26 
A1BE4 H1  H10 H 0 1 N N N N N N 150.020 182.631 191.028 5.357  0.929  0.001  H1  A1BE4 27 
# 
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 
A1BE4 O9  C8  DOUB N N 1  
A1BE4 C8  O10 SING N N 2  
A1BE4 C8  C6  SING N N 3  
A1BE4 N7  C6  DOUB Y N 4  
A1BE4 N7  C2  SING Y N 5  
A1BE4 C1  C2  SING N N 6  
A1BE4 C6  C5  SING Y N 7  
A1BE4 C2  C3  DOUB Y N 8  
A1BE4 C5  C4  DOUB Y N 9  
A1BE4 C3  C4  SING Y N 10 
A1BE4 C3  N17 SING Y N 11 
A1BE4 C4  C11 SING Y N 12 
A1BE4 N17 C16 SING Y N 13 
A1BE4 C11 C16 DOUB Y N 14 
A1BE4 C11 C12 SING Y N 15 
A1BE4 C16 C15 SING Y N 16 
A1BE4 C12 C13 DOUB Y N 17 
A1BE4 C15 C14 DOUB Y N 18 
A1BE4 C13 C14 SING Y N 19 
A1BE4 C5  H5  SING N N 20 
A1BE4 C13 H13 SING N N 21 
A1BE4 C15 H15 SING N N 22 
A1BE4 C1  H1C SING N N 23 
A1BE4 C1  H1A SING N N 24 
A1BE4 C1  H1B SING N N 25 
A1BE4 C12 H12 SING N N 26 
A1BE4 C14 H14 SING N N 27 
A1BE4 N17 H17 SING N N 28 
A1BE4 O10 H1  SING N N 29 
# 
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 
A1BE4 SMILES           ACDLabs              14.52   "O=C(O)c1cc2c3ccccc3[NH]c2c(C)n1"                                                              
A1BE4 InChI            InChI                1.06    "InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)" 
A1BE4 InChIKey         InChI                1.06    MFEZJNMQTQMDRQ-UHFFFAOYSA-N                                                                    
A1BE4 SMILES_CANONICAL CACTVS               3.385   "Cc1nc(cc2c1[nH]c3ccccc23)C(O)=O"                                                              
A1BE4 SMILES           CACTVS               3.385   "Cc1nc(cc2c1[nH]c3ccccc23)C(O)=O"                                                              
A1BE4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2"                                                            
A1BE4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2"                                                            
# 
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 
A1BE4 "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid"    
A1BE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-9~{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 
A1BE4 "Create component" 2024-11-01 RCSB 
A1BE4 "Initial release"  2025-07-09 RCSB 
# 
