data_A1I5P
# 
_chem_comp.id                                    A1I5P 
_chem_comp.name                                  "methyl 2-azanyl-1~{H}-indole-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 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                     2025-03-10 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        190.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5P 
_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        9QAC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I5P C1  C1  C 0 1 N N N N N N -3.404 28.040 5.699  1.767  0.358  0.260  C1  A1I5P 1  
A1I5P C2  C2  C 0 1 Y N N N N N -3.690 28.311 7.124  0.522  -0.300 0.115  C2  A1I5P 2  
A1I5P C3  C3  C 0 1 Y N N N N N -3.602 29.617 7.769  -0.812 0.329  0.061  C3  A1I5P 3  
A1I5P C7  C4  C 0 1 Y N N N N N -3.959 30.483 10.030 -3.089 -0.428 -0.171 C7  A1I5P 4  
A1I5P C8  C5  C 0 1 Y N N N N N -3.941 29.428 9.125  -1.732 -0.720 -0.089 C8  A1I5P 5  
A1I5P C9  C6  C 0 1 Y N N N N N -4.076 27.411 8.116  0.311  -1.668 -0.010 C9  A1I5P 6  
A1I5P O1  O1  O 0 1 N N N N N N -3.049 28.881 4.907  2.222  0.562  1.370  O1  A1I5P 7  
A1I5P O   O2  O 0 1 N N N N N N -3.575 26.749 5.387  2.451  0.755  -0.834 O   A1I5P 8  
A1I5P C   C7  C 0 1 N N N N N N -2.868 26.269 4.220  3.701  1.413  -0.614 C   A1I5P 9  
A1I5P N1  N1  N 0 1 N N N N N N -4.287 26.096 8.011  1.295  -2.628 -0.014 N1  A1I5P 10 
A1I5P N   N2  N 0 1 Y N N N N N -4.230 28.084 9.326  -1.022 -1.907 -0.125 N   A1I5P 11 
A1I5P C6  C8  C 0 1 Y N N N N N -3.632 31.751 9.569  -3.518 0.881  -0.105 C6  A1I5P 12 
A1I5P C5  C9  C 0 1 Y N N N N N -3.292 31.957 8.235  -2.608 1.915  0.044  C5  A1I5P 13 
A1I5P C4  C10 C 0 1 Y N N N N N -3.274 30.901 7.335  -1.258 1.646  0.127  C4  A1I5P 14 
A1I5P H1  H1  H 0 1 N N N N N N -4.221 30.320 11.065 -3.807 -1.227 -0.286 H1  A1I5P 15 
A1I5P H2  H2  H 0 1 N N N N N N -3.089 25.202 4.070  4.372  0.747  -0.073 H2  A1I5P 16 
A1I5P H3  H3  H 0 1 N N N N N N -3.191 26.838 3.336  4.145  1.678  -1.573 H3  A1I5P 17 
A1I5P H4  H4  H 0 1 N N N N N N -1.786 26.403 4.366  3.536  2.317  -0.027 H4  A1I5P 18 
A1I5P H5  H5  H 0 1 N N N N N N -4.555 25.729 8.902  2.226  -2.368 0.076  H5  A1I5P 19 
A1I5P H6  H6  H 0 1 N N N N N N -5.016 25.927 7.348  1.059  -3.564 -0.107 H6  A1I5P 20 
A1I5P H7  H7  H 0 1 N N N N N N -4.503 27.669 10.194 -1.419 -2.787 -0.221 H7  A1I5P 21 
A1I5P H8  H8  H 0 1 N N N N N N -3.642 32.587 10.253 -4.573 1.102  -0.169 H8  A1I5P 22 
A1I5P H9  H9  H 0 1 N N N N N N -3.039 32.951 7.896  -2.957 2.936  0.095  H9  A1I5P 23 
A1I5P H10 H10 H 0 1 N N N N N N -3.007 31.073 6.303  -0.550 2.454  0.243  H10 A1I5P 24 
# 
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 
A1I5P C  O   SING N N 1  
A1I5P O1 C1  DOUB N N 2  
A1I5P O  C1  SING N N 3  
A1I5P C1 C2  SING N N 4  
A1I5P C2 C3  SING Y N 5  
A1I5P C2 C9  DOUB Y N 6  
A1I5P C4 C3  DOUB Y N 7  
A1I5P C4 C5  SING Y N 8  
A1I5P C3 C8  SING Y N 9  
A1I5P N1 C9  SING N N 10 
A1I5P C9 N   SING Y N 11 
A1I5P C5 C6  DOUB Y N 12 
A1I5P C8 N   SING Y N 13 
A1I5P C8 C7  DOUB Y N 14 
A1I5P C6 C7  SING Y N 15 
A1I5P C7 H1  SING N N 16 
A1I5P C  H2  SING N N 17 
A1I5P C  H3  SING N N 18 
A1I5P C  H4  SING N N 19 
A1I5P N1 H5  SING N N 20 
A1I5P N1 H6  SING N N 21 
A1I5P N  H7  SING N N 22 
A1I5P C6 H8  SING N N 23 
A1I5P C5 H9  SING N N 24 
A1I5P C4 H10 SING N N 25 
# 
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 
A1I5P InChI            InChI                1.06  "InChI=1S/C10H10N2O2/c1-14-10(13)8-6-4-2-3-5-7(6)12-9(8)11/h2-5,12H,11H2,1H3" 
A1I5P InChIKey         InChI                1.06  XPOFELVXMSSKQL-UHFFFAOYSA-N                                                   
A1I5P SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1c(N)[nH]c2ccccc12"                                                  
A1I5P SMILES           CACTVS               3.385 "COC(=O)c1c(N)[nH]c2ccccc12"                                                  
A1I5P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1c2ccccc2[nH]c1N"                                                    
A1I5P SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1c2ccccc2[nH]c1N"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I5P 
_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        "methyl 2-azanyl-1~{H}-indole-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I5P "Create component" 2025-03-10 PDBE 
A1I5P "Initial release"  2025-06-18 RCSB 
# 
