data_A1IAC
# 
_chem_comp.id                                    A1IAC 
_chem_comp.name                                  "1-(4-ethyl-2-methyl-5-piperazin-1-ylcarbonyl-1~{H}-pyrrol-3-yl)ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 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                        263.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAC 
_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        9F6W 
_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 
A1IAC C12 C1  C 0 1 N N N N N N -38.147 38.960 -19.963 1.237  -0.602 0.984  C12 A1IAC 1  
A1IAC C16 C2  C 0 1 N N N N N N -41.360 36.918 -20.392 4.514  0.426  0.101  C16 A1IAC 2  
A1IAC C18 C3  C 0 1 N N N N N N -39.440 35.809 -21.314 2.888  1.523  -1.325 C18 A1IAC 3  
A1IAC C19 C4  C 0 1 N N N N N N -38.561 36.390 -20.198 1.897  0.365  -1.171 C19 A1IAC 4  
A1IAC C01 C5  C 0 1 N N N N N N -36.276 42.238 -21.085 -1.326 -3.013 -0.277 C01 A1IAC 5  
A1IAC C02 C6  C 0 1 N N N N N N -36.470 40.927 -21.835 -0.883 -1.739 -0.999 C02 A1IAC 6  
A1IAC C03 C7  C 0 1 Y N N N N N -35.864 39.667 -21.130 -1.048 -0.557 -0.079 C03 A1IAC 7  
A1IAC C04 C8  C 0 1 Y N N N N N -36.627 38.820 -20.357 -0.116 -0.066 0.785  C04 A1IAC 8  
A1IAC C06 C9  C 0 1 Y N N N N N -34.590 37.960 -20.374 -1.910 1.220  1.003  C06 A1IAC 9  
A1IAC C07 C10 C 0 1 N N N N N N -33.466 36.964 -20.040 -2.843 2.307  1.470  C07 A1IAC 10 
A1IAC C08 C11 C 0 1 Y N N N N N -34.562 39.116 -21.163 -2.198 0.258  0.047  C08 A1IAC 11 
A1IAC C09 C12 C 0 1 N N N N N N -33.303 39.605 -21.898 -3.456 0.113  -0.693 C09 A1IAC 12 
A1IAC C11 C13 C 0 1 N N N N N N -33.394 40.613 -23.050 -3.689 0.914  -1.948 C11 A1IAC 13 
A1IAC C15 C14 C 0 1 N N N N N N -40.430 37.737 -19.481 3.589  -0.778 0.313  C15 A1IAC 14 
A1IAC N05 N1  N 0 1 Y N N N N N -35.832 37.827 -19.906 -0.658 1.018  1.440  N05 A1IAC 15 
A1IAC N14 N2  N 0 1 N N N N N N -39.005 37.738 -19.873 2.202  -0.349 0.078  N14 A1IAC 16 
A1IAC N17 N3  N 0 1 N N N N N N -40.802 35.670 -20.840 4.260  1.007  -1.224 N17 A1IAC 17 
A1IAC O10 O1  O 0 1 N N N N N N -32.223 39.181 -21.597 -4.309 -0.652 -0.294 O10 A1IAC 18 
A1IAC O13 O2  O 0 1 N N N N N N -38.590 40.031 -19.685 1.488  -1.270 1.969  O13 A1IAC 19 
A1IAC H1  H1  H 0 1 N N N N N N -41.598 37.526 -21.277 4.320  1.174  0.869  H1  A1IAC 20 
A1IAC H2  H2  H 0 1 N N N N N N -42.284 36.702 -19.836 5.553  0.102  0.163  H2  A1IAC 21 
A1IAC H3  H3  H 0 1 N N N N N N -39.053 34.822 -21.608 2.748  1.995  -2.297 H3  A1IAC 22 
A1IAC H4  H4  H 0 1 N N N N N N -39.422 36.484 -22.182 2.717  2.256  -0.536 H4  A1IAC 23 
A1IAC H5  H5  H 0 1 N N N N N N -38.638 35.754 -19.304 0.880  0.756  -1.130 H5  A1IAC 24 
A1IAC H6  H6  H 0 1 N N N N N N -37.515 36.422 -20.536 1.997  -0.317 -2.016 H6  A1IAC 25 
A1IAC H7  H7  H 0 1 N N N N N N -36.733 43.059 -21.657 -1.207 -3.868 -0.942 H7  A1IAC 26 
A1IAC H8  H8  H 0 1 N N N N N N -36.754 42.169 -20.097 -0.714 -3.158 0.613  H8  A1IAC 27 
A1IAC H9  H9  H 0 1 N N N N N N -35.201 42.433 -20.960 -2.373 -2.921 0.013  H9  A1IAC 28 
A1IAC H10 H10 H 0 1 N N N N N N -35.997 41.026 -22.823 0.164  -1.831 -1.289 H10 A1IAC 29 
A1IAC H11 H11 H 0 1 N N N N N N -37.550 40.762 -21.960 -1.495 -1.595 -1.890 H11 A1IAC 30 
A1IAC H12 H12 H 0 1 N N N N N N -32.946 37.290 -19.127 -2.775 3.159  0.794  H12 A1IAC 31 
A1IAC H13 H13 H 0 1 N N N N N N -33.897 35.965 -19.879 -3.865 1.930  1.477  H13 A1IAC 32 
A1IAC H14 H14 H 0 1 N N N N N N -32.751 36.924 -20.875 -2.563 2.618  2.476  H14 A1IAC 33 
A1IAC H15 H15 H 0 1 N N N N N N -32.388 40.805 -23.450 -4.078 1.897  -1.684 H15 A1IAC 34 
A1IAC H16 H16 H 0 1 N N N N N N -34.033 40.203 -23.846 -2.747 1.028  -2.486 H16 A1IAC 35 
A1IAC H17 H17 H 0 1 N N N N N N -33.827 41.554 -22.680 -4.408 0.396  -2.581 H17 A1IAC 36 
A1IAC H18 H18 H 0 1 N N N N N N -40.784 38.779 -19.482 3.852  -1.569 -0.389 H18 A1IAC 37 
A1IAC H19 H19 H 0 1 N N N N N N -40.503 37.326 -18.463 3.694  -1.145 1.334  H19 A1IAC 38 
A1IAC H20 H20 H 0 1 N N N N N N -36.134 37.090 -19.302 -0.205 1.553  2.111  H20 A1IAC 39 
A1IAC H21 H21 H 0 1 N N N N N N -41.366 35.316 -21.586 4.449  0.337  -1.955 H21 A1IAC 40 
# 
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 
A1IAC C11 C09 SING N N 1  
A1IAC C09 O10 DOUB N N 2  
A1IAC C09 C08 SING N N 3  
A1IAC C02 C03 SING N N 4  
A1IAC C02 C01 SING N N 5  
A1IAC C18 N17 SING N N 6  
A1IAC C18 C19 SING N N 7  
A1IAC C08 C03 SING Y N 8  
A1IAC C08 C06 DOUB Y N 9  
A1IAC C03 C04 DOUB Y N 10 
A1IAC N17 C16 SING N N 11 
A1IAC C16 C15 SING N N 12 
A1IAC C06 C07 SING N N 13 
A1IAC C06 N05 SING Y N 14 
A1IAC C04 C12 SING N N 15 
A1IAC C04 N05 SING Y N 16 
A1IAC C19 N14 SING N N 17 
A1IAC C12 N14 SING N N 18 
A1IAC C12 O13 DOUB N N 19 
A1IAC N14 C15 SING N N 20 
A1IAC C16 H1  SING N N 21 
A1IAC C16 H2  SING N N 22 
A1IAC C18 H3  SING N N 23 
A1IAC C18 H4  SING N N 24 
A1IAC C19 H5  SING N N 25 
A1IAC C19 H6  SING N N 26 
A1IAC C01 H7  SING N N 27 
A1IAC C01 H8  SING N N 28 
A1IAC C01 H9  SING N N 29 
A1IAC C02 H10 SING N N 30 
A1IAC C02 H11 SING N N 31 
A1IAC C07 H12 SING N N 32 
A1IAC C07 H13 SING N N 33 
A1IAC C07 H14 SING N N 34 
A1IAC C11 H15 SING N N 35 
A1IAC C11 H16 SING N N 36 
A1IAC C11 H17 SING N N 37 
A1IAC C15 H18 SING N N 38 
A1IAC C15 H19 SING N N 39 
A1IAC N05 H20 SING N N 40 
A1IAC N17 H21 SING N N 41 
# 
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 
A1IAC InChI            InChI                1.06  "InChI=1S/C14H21N3O2/c1-4-11-12(10(3)18)9(2)16-13(11)14(19)17-7-5-15-6-8-17/h15-16H,4-8H2,1-3H3" 
A1IAC InChIKey         InChI                1.06  PENOPOJANWOHQW-UHFFFAOYSA-N                                                                      
A1IAC SMILES_CANONICAL CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCNCC2"                                                           
A1IAC SMILES           CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCNCC2"                                                           
A1IAC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1C(=O)N2CCNCC2)C)C(=O)C"                                                           
A1IAC SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1C(=O)N2CCNCC2)C)C(=O)C"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IAC 
_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-(4-ethyl-2-methyl-5-piperazin-1-ylcarbonyl-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 
A1IAC "Create component" 2024-05-03 PDBE 
A1IAC "Initial release"  2025-05-14 RCSB 
# 
