data_A1IAA
# 
_chem_comp.id                                    A1IAA 
_chem_comp.name                                  "1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{H}-pyrrol-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H29 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-03 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        319.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAA 
_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        9F70 
_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 
A1IAA C10 C1  C 0 1 N N N N N N 33.039 -39.209 27.931 -3.559 -1.146 0.545  C10 A1IAA 1  
A1IAA C12 C2  C 0 1 N N N N N N 33.106 -40.185 26.758 -3.372 -2.333 1.455  C12 A1IAA 2  
A1IAA C13 C3  C 0 1 N N N N N N 37.861 -38.774 29.919 0.457  1.386  -1.131 C13 A1IAA 3  
A1IAA C16 C4  C 0 1 N N N N N N 38.574 -36.204 29.853 2.632  2.210  -0.368 C16 A1IAA 4  
A1IAA C17 C5  C 0 1 N N N N N N 39.470 -35.671 28.740 3.957  1.506  -0.681 C17 A1IAA 5  
A1IAA C18 C6  C 0 1 N N N N N N 40.895 -36.111 28.758 4.165  0.357  0.308  C18 A1IAA 6  
A1IAA C19 C7  C 0 1 N N R N N N 41.264 -37.382 29.440 3.030  -0.659 0.158  C19 A1IAA 7  
A1IAA C20 C8  C 0 1 N N N N N N 40.253 -37.901 30.459 1.695  0.021  0.480  C20 A1IAA 8  
A1IAA C21 C9  C 0 1 N N R N N N 42.631 -37.233 30.115 3.256  -1.824 1.124  C21 A1IAA 9  
A1IAA C22 C10 C 0 1 N N N N N N 42.719 -37.937 31.482 2.122  -2.839 0.973  C22 A1IAA 10 
A1IAA C01 C11 C 0 1 N N N N N N 36.017 -43.113 27.791 -2.354 3.275  2.352  C01 A1IAA 11 
A1IAA C02 C12 C 0 1 N N N N N N 35.769 -41.904 28.718 -2.373 2.430  1.076  C02 A1IAA 12 
A1IAA C03 C13 C 0 1 N N N N N N 36.106 -40.592 28.015 -1.512 1.182  1.278  C03 A1IAA 13 
A1IAA C04 C14 C 0 1 Y N N N N N 35.570 -39.326 28.736 -1.531 0.350  0.021  C04 A1IAA 14 
A1IAA C05 C15 C 0 1 Y N N N N N 36.369 -38.525 29.547 -0.666 0.446  -1.027 C05 A1IAA 15 
A1IAA C07 C16 C 0 1 Y N N N N N 34.362 -37.604 29.518 -2.094 -1.172 -1.540 C07 A1IAA 16 
A1IAA C08 C17 C 0 1 N N N N N N 33.253 -36.599 29.835 -2.793 -2.282 -2.282 C08 A1IAA 17 
A1IAA C09 C18 C 0 1 Y N N N N N 34.304 -38.741 28.703 -2.447 -0.683 -0.292 C09 A1IAA 18 
A1IAA N06 N1  N 0 1 Y N N N N N 35.620 -37.513 30.004 -1.024 -0.490 -1.974 N06 A1IAA 19 
A1IAA N15 N2  N 0 1 N N N N N N 38.833 -37.660 30.078 1.554  1.212  -0.368 N15 A1IAA 20 
A1IAA N23 N3  N 0 1 N N N N N N 43.660 -37.777 29.237 4.538  -2.473 0.817  N23 A1IAA 21 
A1IAA O11 O1  O 0 1 N N N N N N 31.971 -38.792 28.239 -4.629 -0.578 0.501  O11 A1IAA 22 
A1IAA O14 O2  O 0 1 N N N N N N 38.238 -39.879 30.141 0.397  2.322  -1.906 O14 A1IAA 23 
A1IAA H1  H1  H 0 1 N N N N N N 32.093 -40.355 26.363 -3.543 -3.252 0.894  H1  A1IAA 24 
A1IAA H2  H2  H 0 1 N N N N N N 33.742 -39.763 25.966 -2.356 -2.332 1.850  H2  A1IAA 25 
A1IAA H3  H3  H 0 1 N N N N N N 33.531 -41.140 27.100 -4.082 -2.273 2.280  H3  A1IAA 26 
A1IAA H4  H4  H 0 1 N N N N N N 38.781 -35.651 30.781 2.693  2.683  0.612  H4  A1IAA 27 
A1IAA H5  H5  H 0 1 N N N N N N 37.521 -36.063 29.569 2.430  2.966  -1.127 H5  A1IAA 28 
A1IAA H6  H6  H 0 1 N N N N N N 39.460 -34.573 28.801 3.928  1.112  -1.697 H6  A1IAA 29 
A1IAA H7  H7  H 0 1 N N N N N N 39.035 -35.989 27.781 4.777  2.217  -0.590 H7  A1IAA 30 
A1IAA H8  H8  H 0 1 N N N N N N 41.213 -36.207 27.709 5.118  -0.131 0.103  H8  A1IAA 31 
A1IAA H9  H9  H 0 1 N N N N N N 41.471 -35.309 29.243 4.169  0.749  1.325  H9  A1IAA 32 
A1IAA H10 H10 H 0 1 N N N N N N 41.369 -38.156 28.665 3.010  -1.034 -0.866 H10 A1IAA 33 
A1IAA H11 H11 H 0 1 N N N N N N 40.402 -38.985 30.573 0.876  -0.670 0.280  H11 A1IAA 34 
A1IAA H12 H12 H 0 1 N N N N N N 40.443 -37.402 31.421 1.678  0.313  1.530  H12 A1IAA 35 
A1IAA H13 H13 H 0 1 N N N N N N 42.821 -36.161 30.271 3.275  -1.449 2.147  H13 A1IAA 36 
A1IAA H14 H14 H 0 1 N N N N N N 41.946 -37.534 32.153 2.283  -3.669 1.661  H14 A1IAA 37 
A1IAA H15 H15 H 0 1 N N N N N N 42.561 -39.017 31.349 1.171  -2.358 1.201  H15 A1IAA 38 
A1IAA H16 H16 H 0 1 N N N N N N 43.713 -37.763 31.921 2.103  -3.214 -0.050 H16 A1IAA 39 
A1IAA H17 H17 H 0 1 N N N N N N 35.766 -44.042 28.324 -2.752 2.689  3.181  H17 A1IAA 40 
A1IAA H18 H18 H 0 1 N N N N N N 35.386 -43.023 26.894 -1.329 3.572  2.576  H18 A1IAA 41 
A1IAA H19 H19 H 0 1 N N N N N N 37.076 -43.136 27.494 -2.967 4.164  2.208  H19 A1IAA 42 
A1IAA H20 H20 H 0 1 N N N N N N 34.710 -41.890 29.015 -3.398 2.133  0.852  H20 A1IAA 43 
A1IAA H21 H21 H 0 1 N N N N N N 36.399 -42.003 29.614 -1.975 3.016  0.247  H21 A1IAA 44 
A1IAA H22 H22 H 0 1 N N N N N N 37.201 -40.511 27.944 -0.488 1.479  1.502  H22 A1IAA 45 
A1IAA H23 H23 H 0 1 N N N N N N 35.674 -40.622 27.004 -1.910 0.596  2.107  H23 A1IAA 46 
A1IAA H24 H24 H 0 1 N N N N N N 32.706 -36.926 30.732 -2.402 -3.244 -1.949 H24 A1IAA 47 
A1IAA H25 H25 H 0 1 N N N N N N 33.697 -35.609 30.017 -3.863 -2.236 -2.081 H25 A1IAA 48 
A1IAA H26 H26 H 0 1 N N N N N N 32.559 -36.539 28.984 -2.619 -2.170 -3.352 H26 A1IAA 49 
A1IAA H27 H27 H 0 1 N N N N N N 35.945 -36.793 30.617 -0.572 -0.634 -2.820 H27 A1IAA 50 
A1IAA H28 H28 H 0 1 N N N N N N 44.555 -37.682 29.673 5.296  -1.808 0.846  H28 A1IAA 51 
A1IAA H29 H29 H 0 1 N N N N N N 43.474 -38.744 29.065 4.711  -3.246 1.441  H29 A1IAA 52 
# 
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 
A1IAA C12 C10 SING N N 1  
A1IAA C01 C02 SING N N 2  
A1IAA C10 O11 DOUB N N 3  
A1IAA C10 C09 SING N N 4  
A1IAA C03 C02 SING N N 5  
A1IAA C03 C04 SING N N 6  
A1IAA C09 C04 SING Y N 7  
A1IAA C09 C07 DOUB Y N 8  
A1IAA C04 C05 DOUB Y N 9  
A1IAA C17 C18 SING N N 10 
A1IAA C17 C16 SING N N 11 
A1IAA C18 C19 SING N N 12 
A1IAA N23 C21 SING N N 13 
A1IAA C19 C21 SING N N 14 
A1IAA C19 C20 SING N N 15 
A1IAA C07 C08 SING N N 16 
A1IAA C07 N06 SING Y N 17 
A1IAA C05 C13 SING N N 18 
A1IAA C05 N06 SING Y N 19 
A1IAA C16 N15 SING N N 20 
A1IAA C13 N15 SING N N 21 
A1IAA C13 O14 DOUB N N 22 
A1IAA N15 C20 SING N N 23 
A1IAA C21 C22 SING N N 24 
A1IAA C12 H1  SING N N 25 
A1IAA C12 H2  SING N N 26 
A1IAA C12 H3  SING N N 27 
A1IAA C16 H4  SING N N 28 
A1IAA C16 H5  SING N N 29 
A1IAA C17 H6  SING N N 30 
A1IAA C17 H7  SING N N 31 
A1IAA C18 H8  SING N N 32 
A1IAA C18 H9  SING N N 33 
A1IAA C19 H10 SING N N 34 
A1IAA C20 H11 SING N N 35 
A1IAA C20 H12 SING N N 36 
A1IAA C21 H13 SING N N 37 
A1IAA C22 H14 SING N N 38 
A1IAA C22 H15 SING N N 39 
A1IAA C22 H16 SING N N 40 
A1IAA C01 H17 SING N N 41 
A1IAA C01 H18 SING N N 42 
A1IAA C01 H19 SING N N 43 
A1IAA C02 H20 SING N N 44 
A1IAA C02 H21 SING N N 45 
A1IAA C03 H22 SING N N 46 
A1IAA C03 H23 SING N N 47 
A1IAA C08 H24 SING N N 48 
A1IAA C08 H25 SING N N 49 
A1IAA C08 H26 SING N N 50 
A1IAA N06 H27 SING N N 51 
A1IAA N23 H28 SING N N 52 
A1IAA N23 H29 SING N N 53 
# 
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 
A1IAA InChI            InChI                1.06  "InChI=1S/C18H29N3O2/c1-5-7-15-16(13(4)22)12(3)20-17(15)18(23)21-9-6-8-14(10-21)11(2)19/h11,14,20H,5-10,19H2,1-4H3/t11-,14-/m1/s1" 
A1IAA InChIKey         InChI                1.06  OWYUHPPXERUPEI-BXUZGUMPSA-N                                                                                                        
A1IAA SMILES_CANONICAL CACTVS               3.385 "CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[C@H](C2)[C@@H](C)N"                                                                            
A1IAA SMILES           CACTVS               3.385 "CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[CH](C2)[CH](C)N"                                                                               
A1IAA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCc1c(c([nH]c1C(=O)N2CCC[C@H](C2)[C@@H](C)N)C)C(=O)C"                                                                            
A1IAA SMILES           "OpenEye OEToolkits" 2.0.7 "CCCc1c(c([nH]c1C(=O)N2CCCC(C2)C(C)N)C)C(=O)C"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IAA 
_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        "1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-1~{H}-pyrrol-3-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAA "Create component" 2024-05-03 PDBE 
A1IAA "Initial release"  2025-05-14 RCSB 
# 
