data_A1AXE
# 
_chem_comp.id                                    A1AXE 
_chem_comp.name                                  "1-methyl-1H-indole-6-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        175.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXE 
_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        7HAJ 
_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 
A1AXE C1  C1  C 0 1 N N N N N N -11.780 -28.275 -30.033 2.552  2.251  -0.003 C1  A1AXE 1  
A1AXE C10 C2  C 0 1 N N N N N N -9.428  -28.961 -35.059 -2.707 0.419  0.001  C10 A1AXE 2  
A1AXE C2  C3  C 0 1 Y N N N N N -13.406 -26.734 -31.140 3.253  -0.161 0.003  C2  A1AXE 3  
A1AXE C4  C4  C 0 1 Y N N N N N -12.687 -26.822 -33.259 1.231  -1.166 -0.003 C4  A1AXE 4  
A1AXE C5  C5  C 0 1 Y N N N N N -12.440 -26.712 -34.631 0.127  -2.025 -0.003 C5  A1AXE 5  
A1AXE C6  C6  C 0 1 Y N N N N N -11.391 -27.427 -35.158 -1.135 -1.512 -0.002 C6  A1AXE 6  
A1AXE C7  C7  C 0 1 Y N N N N N -10.572 -28.249 -34.356 -1.336 -0.124 -0.000 C7  A1AXE 7  
A1AXE C3  C8  C 0 1 Y N N N N N -13.646 -26.241 -32.377 2.678  -1.376 0.005  C3  A1AXE 8  
A1AXE C8  C9  C 0 1 Y N N N N N -10.803 -28.385 -32.994 -0.246 0.745  0.001  C8  A1AXE 9  
A1AXE C9  C10 C 0 1 Y N N N N N -11.873 -27.667 -32.473 1.041  0.231  -0.001 C9  A1AXE 10 
A1AXE N1  N1  N 0 1 Y N N N N N -12.329 -27.588 -31.173 2.292  0.810  -0.001 N1  A1AXE 11 
A1AXE O1  O1  O 0 1 N N N N N N -9.320  -28.732 -36.298 -3.763 -0.418 0.000  O1  A1AXE 12 
A1AXE O2  O2  O 0 1 N N N N N N -8.632  -29.685 -34.381 -2.884 1.621  0.002  O2  A1AXE 13 
A1AXE H1  H1  H 0 1 N N N N N N -10.925 -28.889 -30.351 2.618  2.607  -1.031 H1  A1AXE 14 
A1AXE H2  H2  H 0 1 N N N N N N -11.445 -27.539 -29.288 1.740  2.768  0.509  H2  A1AXE 15 
A1AXE H3  H3  H 0 1 N N N N N N -12.551 -28.922 -29.589 3.492  2.452  0.512  H3  A1AXE 16 
A1AXE H4  H4  H 0 1 N N N N N N -13.977 -26.492 -30.256 4.317  0.021  0.008  H4  A1AXE 17 
A1AXE H6  H5  H 0 1 N N N N N N -13.055 -26.084 -35.258 0.275  -3.095 -0.005 H6  A1AXE 18 
A1AXE H7  H6  H 0 1 N N N N N N -11.188 -27.357 -36.216 -1.985 -2.178 -0.002 H7  A1AXE 19 
A1AXE H5  H7  H 0 1 N N N N N N -14.420 -25.538 -32.647 3.188  -2.328 0.011  H5  A1AXE 20 
A1AXE H8  H8  H 0 1 N N N N N N -10.184 -29.015 -32.372 -0.403 1.813  0.001  H8  A1AXE 21 
A1AXE H9  H9  H 0 1 N N N N N N -8.556  -29.183 -36.638 -4.642 -0.015 0.001  H9  A1AXE 22 
# 
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 
A1AXE C1  N1  SING N N 1  
A1AXE N1  C2  SING Y N 2  
A1AXE C2  C3  DOUB Y N 3  
A1AXE C3  C4  SING Y N 4  
A1AXE C4  C5  DOUB Y N 5  
A1AXE C5  C6  SING Y N 6  
A1AXE C6  C7  DOUB Y N 7  
A1AXE C7  C8  SING Y N 8  
A1AXE C8  C9  DOUB Y N 9  
A1AXE C7  C10 SING N N 10 
A1AXE C10 O1  SING N N 11 
A1AXE C10 O2  DOUB N N 12 
A1AXE N1  C9  SING Y N 13 
A1AXE C4  C9  SING Y N 14 
A1AXE C1  H1  SING N N 15 
A1AXE C1  H2  SING N N 16 
A1AXE C1  H3  SING N N 17 
A1AXE C2  H4  SING N N 18 
A1AXE C5  H6  SING N N 19 
A1AXE C6  H7  SING N N 20 
A1AXE C3  H5  SING N N 21 
A1AXE C8  H8  SING N N 22 
A1AXE O1  H9  SING N N 23 
# 
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 
A1AXE SMILES           ACDLabs              12.01 "O=C(O)c1ccc2ccn(C)c2c1"                                                    
A1AXE InChI            InChI                1.06  "InChI=1S/C10H9NO2/c1-11-5-4-7-2-3-8(10(12)13)6-9(7)11/h2-6H,1H3,(H,12,13)" 
A1AXE InChIKey         InChI                1.06  DJQOGNYSBOIJKE-UHFFFAOYSA-N                                                 
A1AXE SMILES_CANONICAL CACTVS               3.385 "Cn1ccc2ccc(cc12)C(O)=O"                                                    
A1AXE SMILES           CACTVS               3.385 "Cn1ccc2ccc(cc12)C(O)=O"                                                    
A1AXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccc2c1cc(cc2)C(=O)O"                                                    
A1AXE SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccc2c1cc(cc2)C(=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 
A1AXE "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-1H-indole-6-carboxylic acid" 
A1AXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-methylindole-6-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 
A1AXE "Create component" 2024-07-10 RCSB 
A1AXE "Initial release"  2025-03-26 RCSB 
# 
