data_A1ID3
# 
_chem_comp.id                                    A1ID3 
_chem_comp.name                                  "3-(2-azanylethyl)-2-pyridin-3-yl-1~{H}-indol-5-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        253.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ID3 
_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        9FNU 
_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 
A1ID3 C10  C1  C 0 1 Y N N N N N 2.514 14.946 27.725 3.989  -0.032 0.125  C10  A1ID3 1  
A1ID3 C13  C2  C 0 1 Y N N N N N 3.293 12.995 28.972 1.588  0.015  0.159  C13  A1ID3 2  
A1ID3 C15  C3  C 0 1 Y N N N N N 6.363 10.987 31.614 -2.763 -1.375 -0.908 C15  A1ID3 3  
A1ID3 C17  C4  C 0 1 Y N N N N N 6.277 8.898  32.749 -4.776 -0.660 0.159  C17  A1ID3 4  
A1ID3 N01  N1  N 0 1 N N N N N N 3.322 8.525  27.385 -0.956 3.943  -0.573 N01  A1ID3 5  
A1ID3 C02  C5  C 0 1 N N N N N N 3.780 9.854  27.861 -0.478 2.576  -0.824 C02  A1ID3 6  
A1ID3 C03  C6  C 0 1 N N N N N N 2.779 10.475 28.839 -0.297 1.847  0.509  C03  A1ID3 7  
A1ID3 C04  C7  C 0 1 Y N N N N N 3.485 11.677 29.461 0.194  0.445  0.252  C04  A1ID3 8  
A1ID3 C05  C8  C 0 1 Y N N N N N 4.447 11.773 30.431 -0.574 -0.656 0.062  C05  A1ID3 9  
A1ID3 N06  N2  N 0 1 Y N N N N N 4.778 13.066 30.576 0.233  -1.751 -0.144 N06  A1ID3 10 
A1ID3 C07  C9  C 0 1 Y N N N N N 4.093 13.812 29.707 1.558  -1.370 -0.090 C07  A1ID3 11 
A1ID3 C08  C10 C 0 1 Y N N N N N 4.154 15.208 29.463 2.753  -2.068 -0.223 C08  A1ID3 12 
A1ID3 C09  C11 C 0 1 Y N N N N N 3.333 15.763 28.482 3.955  -1.402 -0.121 C09  A1ID3 13 
A1ID3 O11  O1  O 0 1 N N N N N N 1.718 15.539 26.750 5.184  0.609  0.222  O11  A1ID3 14 
A1ID3 C12  C12 C 0 1 Y N N N N N 2.482 13.543 27.944 2.813  0.679  0.265  C12  A1ID3 15 
A1ID3 C14  C13 C 0 1 Y N N N N N 5.041 10.797 31.233 -2.053 -0.678 0.075  C14  A1ID3 16 
A1ID3 C16  C14 C 0 1 Y N N N N N 6.988 10.035 32.389 -4.146 -1.359 -0.854 C16  A1ID3 17 
A1ID3 N18  N3  N 0 1 Y N N N N N 5.035 8.722  32.329 -4.080 -0.020 1.080  N18  A1ID3 18 
A1ID3 C19  C15 C 0 1 Y N N N N N 4.413 9.621  31.594 -2.763 -0.002 1.068  C19  A1ID3 19 
A1ID3 H151 H1  H 0 0 N N N N N N 6.897 11.874 31.305 -2.246 -1.909 -1.691 H151 A1ID3 20 
A1ID3 H171 H2  H 0 0 N N N N N N 6.741 8.152  33.377 -5.855 -0.645 0.203  H171 A1ID3 21 
A1ID3 H011 H3  H 0 0 N N N N N N 3.996 8.148  26.750 -1.084 4.445  -1.439 H011 A1ID3 22 
A1ID3 H012 H4  H 0 0 N N N N N N 3.218 7.909  28.166 -1.807 3.934  -0.031 H012 A1ID3 23 
A1ID3 H021 H6  H 0 0 N N N N N N 4.749 9.738  28.368 -1.207 2.042  -1.434 H021 A1ID3 24 
A1ID3 H022 H7  H 0 0 N N N N N N 3.896 10.523 26.996 0.476  2.616  -1.349 H022 A1ID3 25 
A1ID3 H032 H8  H 0 0 N N N N N N 1.874 10.799 28.305 0.432  2.381  1.119  H032 A1ID3 26 
A1ID3 H031 H9  H 0 0 N N N N N N 2.505 9.748  29.618 -1.251 1.807  1.034  H031 A1ID3 27 
A1ID3 H061 H10 H 0 0 N N N N N N 5.440 13.418 31.238 -0.082 -2.655 -0.302 H061 A1ID3 28 
A1ID3 H081 H11 H 0 0 N N N N N N 4.828 15.833 30.030 2.740  -3.132 -0.407 H081 A1ID3 29 
A1ID3 H091 H12 H 0 0 N N N N N N 3.337 16.830 28.314 4.880  -1.948 -0.234 H091 A1ID3 30 
A1ID3 H111 H13 H 0 0 N N N N N N 1.209 14.871 26.307 5.516  0.951  -0.619 H111 A1ID3 31 
A1ID3 H121 H14 H 0 0 N N N N N N 1.853 12.906 27.340 2.841  1.741  0.456  H121 A1ID3 32 
A1ID3 H161 H15 H 0 0 N N N N N N 8.010 10.170 32.710 -4.727 -1.885 -1.597 H161 A1ID3 33 
A1ID3 H191 H16 H 0 0 N N N N N N 3.400 9.436  31.270 -2.229 0.541  1.834  H191 A1ID3 34 
# 
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 
A1ID3 C02 N01  SING N N 1  
A1ID3 C03 C02  SING N N 2  
A1ID3 C04 C03  SING N N 3  
A1ID3 C05 C04  DOUB Y N 4  
A1ID3 C07 N06  SING Y N 5  
A1ID3 C08 C07  DOUB Y N 6  
A1ID3 C09 C08  SING Y N 7  
A1ID3 C10 C09  DOUB Y N 8  
A1ID3 O11 C10  SING N N 9  
A1ID3 C12 C10  SING Y N 10 
A1ID3 C13 C12  DOUB Y N 11 
A1ID3 N06 C05  SING Y N 12 
A1ID3 C14 C05  SING N N 13 
A1ID3 C15 C14  DOUB Y N 14 
A1ID3 C16 C15  SING Y N 15 
A1ID3 C17 C16  DOUB Y N 16 
A1ID3 N18 C17  SING Y N 17 
A1ID3 C19 N18  DOUB Y N 18 
A1ID3 C04 C13  SING Y N 19 
A1ID3 C07 C13  SING Y N 20 
A1ID3 C14 C19  SING Y N 21 
A1ID3 C15 H151 SING N N 22 
A1ID3 C17 H171 SING N N 23 
A1ID3 N01 H011 SING N N 24 
A1ID3 N01 H012 SING N N 25 
A1ID3 C02 H021 SING N N 26 
A1ID3 C02 H022 SING N N 27 
A1ID3 C03 H032 SING N N 28 
A1ID3 C03 H031 SING N N 29 
A1ID3 N06 H061 SING N N 30 
A1ID3 C08 H081 SING N N 31 
A1ID3 C09 H091 SING N N 32 
A1ID3 O11 H111 SING N N 33 
A1ID3 C12 H121 SING N N 34 
A1ID3 C16 H161 SING N N 35 
A1ID3 C19 H191 SING N N 36 
# 
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 
A1ID3 InChI            InChI                1.06  "InChI=1S/C15H15N3O/c16-6-5-12-13-8-11(19)3-4-14(13)18-15(12)10-2-1-7-17-9-10/h1-4,7-9,18-19H,5-6,16H2" 
A1ID3 InChIKey         InChI                1.06  CRBZVVVWGMWAMJ-UHFFFAOYSA-N                                                                             
A1ID3 SMILES_CANONICAL CACTVS               3.385 "NCCc1c([nH]c2ccc(O)cc12)c3cccnc3"                                                                      
A1ID3 SMILES           CACTVS               3.385 "NCCc1c([nH]c2ccc(O)cc12)c3cccnc3"                                                                      
A1ID3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2c(c3cc(ccc3[nH]2)O)CCN"                                                                    
A1ID3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2c(c3cc(ccc3[nH]2)O)CCN"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1ID3 
_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        "3-(2-azanylethyl)-2-pyridin-3-yl-1~{H}-indol-5-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ID3 "Create component" 2024-06-13 PDBE 
A1ID3 "Initial release"  2025-06-25 RCSB 
# 
