data_A1AXT
# 
_chem_comp.id                                    A1AXT 
_chem_comp.name                                  "7-methoxy-1H-pyrrolo[2,3-c]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_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                        148.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXT 
_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        7HBV 
_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 
A1AXT C1 C1 C 0 1 N N N N N N -8.629  -29.684 -33.293 3.239  0.804  -0.004 C1 A1AXT 1  
A1AXT C2 C2 C 0 1 Y N N N N N -10.584 -28.528 -32.572 0.956  0.148  0.004  C2 A1AXT 2  
A1AXT C3 C3 C 0 1 Y N N N N N -11.206 -28.561 -30.341 0.541  -2.134 0.001  C3 A1AXT 3  
A1AXT C4 C4 C 0 1 Y N N N N N -12.249 -27.682 -30.517 -0.811 -1.952 -0.002 C4 A1AXT 4  
A1AXT C5 C5 C 0 1 Y N N N N N -12.475 -27.195 -31.816 -1.318 -0.646 -0.001 C5 A1AXT 5  
A1AXT C6 C6 C 0 1 Y N N N N N -13.415 -26.288 -32.409 -2.651 -0.053 -0.002 C6 A1AXT 6  
A1AXT C7 C7 C 0 1 Y N N N N N -13.119 -26.217 -33.733 -2.487 1.282  -0.001 C7 A1AXT 7  
A1AXT C8 C8 C 0 1 Y N N N N N -11.622 -27.626 -32.860 -0.411 0.430  0.002  C8 A1AXT 8  
A1AXT N1 N1 N 0 1 Y N N N N N -10.390 -28.970 -31.342 1.375  -1.105 0.003  N1 A1AXT 9  
A1AXT N2 N2 N 0 1 Y N N N N N -12.041 -27.017 -34.020 -1.156 1.587  0.002  N2 A1AXT 10 
A1AXT O1 O1 O 0 1 N N N N N N -9.808  -28.899 -33.592 1.856  1.163  0.000  O1 A1AXT 11 
A1AXT H3 H1 H 0 1 N N N N N N -8.094  -29.912 -34.226 3.464  0.215  0.886  H3 A1AXT 12 
A1AXT H2 H2 H 0 1 N N N N N N -7.969  -29.114 -32.622 3.459  0.215  -0.894 H2 A1AXT 13 
A1AXT H1 H3 H 0 1 N N N N N N -8.928  -30.622 -32.803 3.849  1.707  -0.006 H1 A1AXT 14 
A1AXT H4 H4 H 0 1 N N N N N N -11.027 -28.947 -29.348 0.940  -3.137 -0.000 H4 A1AXT 15 
A1AXT H5 H5 H 0 1 N N N N N N -12.871 -27.377 -29.688 -1.479 -2.801 -0.004 H5 A1AXT 16 
A1AXT H6 H6 H 0 1 N N N N N N -14.208 -25.761 -31.899 -3.591 -0.585 -0.005 H6 A1AXT 17 
A1AXT H7 H7 H 0 1 N N N N N N -13.654 -25.618 -34.455 -3.289 2.005  -0.002 H7 A1AXT 18 
A1AXT H8 H8 H 0 1 N N N N N N -11.629 -27.137 -34.923 -0.790 2.485  0.002  H8 A1AXT 19 
# 
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 
A1AXT C1 O1 SING N N 1  
A1AXT O1 C2 SING N N 2  
A1AXT C2 N1 DOUB Y N 3  
A1AXT N1 C3 SING Y N 4  
A1AXT C3 C4 DOUB Y N 5  
A1AXT C4 C5 SING Y N 6  
A1AXT C5 C6 SING Y N 7  
A1AXT C6 C7 DOUB Y N 8  
A1AXT C7 N2 SING Y N 9  
A1AXT N2 C8 SING Y N 10 
A1AXT C2 C8 SING Y N 11 
A1AXT C5 C8 DOUB Y N 12 
A1AXT C1 H3 SING N N 13 
A1AXT C1 H2 SING N N 14 
A1AXT C1 H1 SING N N 15 
A1AXT C3 H4 SING N N 16 
A1AXT C4 H5 SING N N 17 
A1AXT C6 H6 SING N N 18 
A1AXT C7 H7 SING N N 19 
A1AXT N2 H8 SING N N 20 
# 
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 
A1AXT SMILES           ACDLabs              12.01 "COc1nccc2cc[NH]c12"                                        
A1AXT InChI            InChI                1.06  "InChI=1S/C8H8N2O/c1-11-8-7-6(2-4-9-7)3-5-10-8/h2-5,9H,1H3" 
A1AXT InChIKey         InChI                1.06  RHEGHTSBMVYYAM-UHFFFAOYSA-N                                 
A1AXT SMILES_CANONICAL CACTVS               3.385 "COc1nccc2cc[nH]c12"                                        
A1AXT SMILES           CACTVS               3.385 "COc1nccc2cc[nH]c12"                                        
A1AXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c2c(cc[nH]2)ccn1"                                      
A1AXT SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c2c(cc[nH]2)ccn1"                                      
# 
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 
A1AXT "SYSTEMATIC NAME" ACDLabs              12.01 "7-methoxy-1H-pyrrolo[2,3-c]pyridine"    
A1AXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-methoxy-1~{H}-pyrrolo[2,3-c]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXT "Create component" 2024-07-11 RCSB 
A1AXT "Initial release"  2025-03-26 RCSB 
# 
