data_A1IU7
# 
_chem_comp.id                                    A1IU7 
_chem_comp.name                                  "~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 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                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        265.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IU7 
_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        9HHW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IU7 N1  N1  N 0 1 N N N N N N -3.301 20.410 -14.297 -1.647 0.618  0.386  N1  A1IU7 1  
A1IU7 N3  N2  N 0 1 Y N N N N N -5.100 22.381 -21.424 4.373  1.475  -0.356 N3  A1IU7 2  
A1IU7 C4  C1  C 0 1 Y N N N N N -4.599 20.786 -14.752 -1.613 -0.763 0.178  C4  A1IU7 3  
A1IU7 C5  C2  C 0 1 Y N N N N N -5.337 20.800 -13.568 -2.780 -1.508 0.255  C5  A1IU7 4  
A1IU7 C6  C3  C 0 1 Y N N N N N -6.661 21.162 -13.554 -2.745 -2.874 0.049  C6  A1IU7 5  
A1IU7 C7  C4  C 0 1 Y N N N N N -7.282 21.510 -14.710 -1.548 -3.506 -0.235 C7  A1IU7 6  
A1IU7 C8  C5  C 0 1 Y N N N N N -6.580 21.508 -15.893 -0.378 -2.778 -0.315 C8  A1IU7 7  
A1IU7 C10 C6  C 0 1 Y N N N N N -5.063 21.399 -17.446 0.853  -0.613 -0.200 C10 A1IU7 8  
A1IU7 C13 C7  C 0 1 Y N N N N N -3.983 23.172 -21.535 5.173  0.734  0.472  C13 A1IU7 9  
A1IU7 C15 C8  C 0 1 Y N N N N N -4.137 22.541 -19.372 3.138  -0.234 0.388  C15 A1IU7 10 
A1IU7 C1  C9  C 0 1 N N N N N N -3.924 17.184 -12.422 -4.251 3.306  0.164  C1  A1IU7 11 
A1IU7 C2  C10 C 0 1 N N N N N N -4.023 18.312 -13.309 -2.860 2.771  0.510  C2  A1IU7 12 
A1IU7 C3  C11 C 0 1 N N N N N N -3.094 19.479 -13.317 -2.786 1.305  0.166  C3  A1IU7 13 
A1IU7 O1  O1  O 0 1 N N N N N N -2.191 19.579 -12.483 -3.750 0.744  -0.309 O1  A1IU7 14 
A1IU7 C9  C12 C 0 1 Y N N N N N -5.234 21.135 -15.974 -0.402 -1.400 -0.115 C9  A1IU7 15 
A1IU7 C11 C13 C 0 1 Y N N N N N -6.121 20.964 -18.331 0.913  0.539  -0.988 C11 A1IU7 16 
A1IU7 N2  N3  N 0 1 Y N N N N N -6.201 21.224 -19.624 2.014  1.251  -1.079 N2  A1IU7 17 
A1IU7 C12 C14 C 0 1 Y N N N N N -5.218 21.996 -20.114 3.121  0.914  -0.428 C12 A1IU7 18 
A1IU7 C14 C15 C 0 1 Y N N N N N -3.357 23.288 -20.319 4.485  -0.311 0.957  C14 A1IU7 19 
A1IU7 C16 C16 C 0 1 Y N N N N N -4.096 22.256 -17.998 1.986  -1.012 0.506  C16 A1IU7 20 
A1IU7 H1  H1  H 0 1 N N N N N N -2.505 20.848 -14.714 -0.852 1.082  0.693  H1  A1IU7 21 
A1IU7 H2  H2  H 0 1 N N N N N N -5.719 22.130 -22.168 4.649  2.281  -0.821 H2  A1IU7 22 
A1IU7 H3  H3  H 0 1 N N N N N N -4.856 20.520 -12.642 -3.718 -1.020 0.477  H3  A1IU7 23 
A1IU7 H4  H4  H 0 1 N N N N N N -7.209 21.170 -12.623 -3.656 -3.451 0.111  H4  A1IU7 24 
A1IU7 H5  H5  H 0 1 N N N N N N -8.326 21.788 -14.701 -1.528 -4.574 -0.395 H5  A1IU7 25 
A1IU7 H6  H6  H 0 1 N N N N N N -7.089 21.807 -16.797 0.555  -3.276 -0.537 H6  A1IU7 26 
A1IU7 H7  H7  H 0 1 N N N N N N -3.645 23.637 -22.449 6.205  0.957  0.701  H7  A1IU7 27 
A1IU7 H8  H8  H 0 1 N N N N N N -4.737 16.475 -12.637 -4.437 3.173  -0.902 H8  A1IU7 28 
A1IU7 H9  H9  H 0 1 N N N N N N -2.955 16.685 -12.570 -5.002 2.760  0.735  H9  A1IU7 29 
A1IU7 H10 H10 H 0 1 N N N N N N -4.004 17.529 -11.380 -4.305 4.365  0.413  H10 A1IU7 30 
A1IU7 H11 H11 H 0 1 N N N N N N -5.023 18.735 -13.135 -2.109 3.316  -0.061 H11 A1IU7 31 
A1IU7 H12 H12 H 0 1 N N N N N N -3.974 17.892 -14.324 -2.674 2.904  1.576  H12 A1IU7 32 
A1IU7 H13 H13 H 0 1 N N N N N N -6.915 20.375 -17.897 0.036  0.851  -1.536 H13 A1IU7 33 
A1IU7 H14 H14 H 0 1 N N N N N N -2.450 23.837 -20.113 4.855  -1.067 1.634  H14 A1IU7 34 
A1IU7 H15 H15 H 0 1 N N N N N N -3.330 22.690 -17.373 1.973  -1.897 1.125  H15 A1IU7 35 
# 
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 
A1IU7 C13 N3  SING Y N 1  
A1IU7 C13 C14 DOUB Y N 2  
A1IU7 N3  C12 SING Y N 3  
A1IU7 C14 C15 SING Y N 4  
A1IU7 C12 N2  DOUB Y N 5  
A1IU7 C12 C15 SING Y N 6  
A1IU7 N2  C11 SING Y N 7  
A1IU7 C15 C16 DOUB Y N 8  
A1IU7 C11 C10 DOUB Y N 9  
A1IU7 C16 C10 SING Y N 10 
A1IU7 C10 C9  SING N N 11 
A1IU7 C9  C8  DOUB Y N 12 
A1IU7 C9  C4  SING Y N 13 
A1IU7 C8  C7  SING Y N 14 
A1IU7 C4  N1  SING N N 15 
A1IU7 C4  C5  DOUB Y N 16 
A1IU7 C7  C6  DOUB Y N 17 
A1IU7 N1  C3  SING N N 18 
A1IU7 C5  C6  SING Y N 19 
A1IU7 C3  C2  SING N N 20 
A1IU7 C3  O1  DOUB N N 21 
A1IU7 C2  C1  SING N N 22 
A1IU7 N1  H1  SING N N 23 
A1IU7 N3  H2  SING N N 24 
A1IU7 C5  H3  SING N N 25 
A1IU7 C6  H4  SING N N 26 
A1IU7 C7  H5  SING N N 27 
A1IU7 C8  H6  SING N N 28 
A1IU7 C13 H7  SING N N 29 
A1IU7 C1  H8  SING N N 30 
A1IU7 C1  H9  SING N N 31 
A1IU7 C1  H10 SING N N 32 
A1IU7 C2  H11 SING N N 33 
A1IU7 C2  H12 SING N N 34 
A1IU7 C11 H13 SING N N 35 
A1IU7 C14 H14 SING N N 36 
A1IU7 C16 H15 SING N N 37 
# 
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 
A1IU7 InChI            InChI                1.06  "InChI=1S/C16H15N3O/c1-2-15(20)19-14-6-4-3-5-13(14)12-9-11-7-8-17-16(11)18-10-12/h3-10H,2H2,1H3,(H,17,18)(H,19,20)" 
A1IU7 InChIKey         InChI                1.06  ZSLQYIORPJSVTD-UHFFFAOYSA-N                                                                                         
A1IU7 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccccc1c2cnc3[nH]ccc3c2"                                                                                  
A1IU7 SMILES           CACTVS               3.385 "CCC(=O)Nc1ccccc1c2cnc3[nH]ccc3c2"                                                                                  
A1IU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccccc1c2cc3cc[nH]c3nc2"                                                                                  
A1IU7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccccc1c2cc3cc[nH]c3nc2"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IU7 
_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        "~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IU7 "Create component" 2024-11-25 PDBE 
A1IU7 "Modify PCM"       2024-11-25 PDBE 
A1IU7 "Initial release"  2025-01-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IU7 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
