data_A1I3V
# 
_chem_comp.id                                    A1I3V 
_chem_comp.name                                  "1-[(2~{S},3~{a}~{R},6~{a}~{R})-2-methyl-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-pyrrolo[3,4-b]pyrrol-1-yl]-2,2-dimethyl-propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-18 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        210.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I3V 
_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        9IFN 
_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 
A1I3V N1  N1  N 0 1 N N N N N N -45.028 -4.828 84.771 0.086  -0.550 -0.022 N1  A1I3V 1  
A1I3V C4  C1  C 0 1 N N N N N N -44.285 -6.787 81.998 2.905  0.812  0.455  C4  A1I3V 2  
A1I3V C5  C2  C 0 1 N N N N N N -43.867 -7.096 84.281 0.758  1.789  0.265  C5  A1I3V 3  
A1I3V C6  C3  C 0 1 N N R N N N -43.939 -5.565 84.079 0.771  0.572  -0.678 C6  A1I3V 4  
A1I3V C7  C4  C 0 1 N N N N N N -45.499 -5.065 86.033 -1.241 -0.642 0.192  C7  A1I3V 5  
A1I3V C8  C5  C 0 1 N N N N N N -46.335 -4.018 86.817 -2.137 0.530  -0.115 C8  A1I3V 6  
A1I3V C10 C6  C 0 1 N N N N N N -47.746 -3.843 86.248 -3.599 0.117  0.070  C10 A1I3V 7  
A1I3V N   N2  N 0 1 N N N N N N -44.649 -7.665 83.116 2.166  2.091  0.610  N   A1I3V 8  
A1I3V C   C7  C 0 1 N N N N N N -44.523 -2.630 83.711 0.506  -2.969 0.212  C   A1I3V 9  
A1I3V O   O1  O 0 1 N N N N N N -45.279 -6.133 86.569 -1.715 -1.669 0.631  O   A1I3V 10 
A1I3V C1  C8  C 0 1 N N S N N N -45.482 -3.805 83.799 1.088  -1.562 0.358  C1  A1I3V 11 
A1I3V C11 C9  C 0 1 N N N N N N -45.679 -2.643 86.996 -1.809 1.685  0.834  C11 A1I3V 12 
A1I3V C2  C10 C 0 1 N N N N N N -45.575 -4.619 82.517 2.254  -1.354 -0.638 C2  A1I3V 13 
A1I3V C3  C11 C 0 1 N N R N N N -44.237 -5.366 82.572 2.270  0.182  -0.807 C3  A1I3V 14 
A1I3V C9  C12 C 0 1 N N N N N N -46.495 -4.594 88.223 -1.913 0.978  -1.561 C9  A1I3V 15 
A1I3V H7  H1  H 0 1 N N N N N N -45.040 -6.851 81.201 3.967  0.999  0.302  H7  A1I3V 16 
A1I3V H8  H2  H 0 1 N N N N N N -43.301 -7.070 81.595 2.749  0.171  1.322  H8  A1I3V 17 
A1I3V H10 H3  H 0 1 N N N N N N -44.327 -7.385 85.237 0.304  2.643  -0.238 H10 A1I3V 18 
A1I3V H11 H4  H 0 1 N N N N N N -42.824 -7.443 84.257 0.199  1.552  1.170  H11 A1I3V 19 
A1I3V H12 H5  H 0 1 N N N N N N -42.963 -5.118 84.321 0.321  0.807  -1.642 H12 A1I3V 20 
A1I3V H17 H6  H 0 1 N N N N N N -48.290 -3.093 86.840 -3.758 -0.202 1.100  H17 A1I3V 21 
A1I3V H16 H7  H 0 1 N N N N N N -47.681 -3.508 85.202 -4.247 0.965  -0.152 H16 A1I3V 22 
A1I3V H18 H8  H 0 1 N N N N N N -48.281 -4.803 86.292 -3.832 -0.705 -0.606 H18 A1I3V 23 
A1I3V H9  H9  H 0 1 N N N N N N -45.632 -7.629 83.294 2.240  2.438  1.554  H9  A1I3V 24 
A1I3V H1  H11 H 0 1 N N N N N N -44.511 -2.093 84.671 1.308  -3.704 0.288  H1  A1I3V 25 
A1I3V H   H12 H 0 1 N N N N N N -43.512 -2.998 83.484 -0.223 -3.145 1.003  H   A1I3V 26 
A1I3V H2  H13 H 0 1 N N N N N N -44.852 -1.947 82.914 0.019  -3.062 -0.759 H2  A1I3V 27 
A1I3V H3  H14 H 0 1 N N N N N N -46.483 -3.442 84.076 1.428  -1.395 1.380  H3  A1I3V 28 
A1I3V H20 H15 H 0 1 N N N N N N -46.355 -1.985 87.562 -1.029 2.306  0.394  H20 A1I3V 29 
A1I3V H21 H16 H 0 1 N N N N N N -44.733 -2.757 87.546 -2.703 2.286  0.997  H21 A1I3V 30 
A1I3V H19 H17 H 0 1 N N N N N N -45.478 -2.201 86.009 -1.461 1.285  1.786  H19 A1I3V 31 
A1I3V H4  H18 H 0 1 N N N N N N -46.429 -5.312 82.535 3.194  -1.709 -0.216 H4  A1I3V 32 
A1I3V H5  H19 H 0 1 N N N N N N -45.645 -3.974 81.629 2.045  -1.845 -1.589 H5  A1I3V 33 
A1I3V H6  H20 H 0 1 N N N N N N -43.440 -4.777 82.094 2.739  0.509  -1.735 H6  A1I3V 34 
A1I3V H14 H21 H 0 1 N N N N N N -47.083 -3.898 88.840 -1.672 0.112  -2.177 H14 A1I3V 35 
A1I3V H15 H22 H 0 1 N N N N N N -47.015 -5.562 88.166 -2.819 1.452  -1.939 H15 A1I3V 36 
A1I3V H13 H23 H 0 1 N N N N N N -45.503 -4.737 88.676 -1.088 1.690  -1.597 H13 A1I3V 37 
# 
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 
A1I3V C   C1  SING N N 1  
A1I3V C1  C2  SING N N 2  
A1I3V C2  C3  SING N N 3  
A1I3V C3  C4  SING N N 4  
A1I3V C4  N   SING N N 5  
A1I3V N   C5  SING N N 6  
A1I3V C5  C6  SING N N 7  
A1I3V C3  C6  SING N N 8  
A1I3V C6  N1  SING N N 9  
A1I3V C1  N1  SING N N 10 
A1I3V N1  C7  SING N N 11 
A1I3V C7  O   DOUB N N 12 
A1I3V C8  C7  SING N N 13 
A1I3V C9  C8  SING N N 14 
A1I3V C10 C8  SING N N 15 
A1I3V C11 C8  SING N N 16 
A1I3V C4  H7  SING N N 17 
A1I3V C4  H8  SING N N 18 
A1I3V C5  H10 SING N N 19 
A1I3V C5  H11 SING N N 20 
A1I3V C6  H12 SING N N 21 
A1I3V C10 H17 SING N N 22 
A1I3V C10 H16 SING N N 23 
A1I3V C10 H18 SING N N 24 
A1I3V N   H9  SING N N 25 
A1I3V C   H1  SING N N 26 
A1I3V C   H   SING N N 27 
A1I3V C   H2  SING N N 28 
A1I3V C1  H3  SING N N 29 
A1I3V C11 H20 SING N N 30 
A1I3V C11 H21 SING N N 31 
A1I3V C11 H19 SING N N 32 
A1I3V C2  H4  SING N N 33 
A1I3V C2  H5  SING N N 34 
A1I3V C3  H6  SING N N 35 
A1I3V C9  H14 SING N N 36 
A1I3V C9  H15 SING N N 37 
A1I3V C9  H13 SING N N 38 
# 
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 
A1I3V InChI            InChI                1.06  "InChI=1S/C12H22N2O/c1-8-5-9-6-13-7-10(9)14(8)11(15)12(2,3)4/h8-10,13H,5-7H2,1-4H3" 
A1I3V InChIKey         InChI                1.06  CYHXMDGVHQPUBV-UHFFFAOYSA-N                                                         
A1I3V SMILES_CANONICAL CACTVS               3.385 "C[C@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C"                                          
A1I3V SMILES           CACTVS               3.385 "C[CH]1C[CH]2CNC[CH]2N1C(=O)C(C)(C)C"                                               
A1I3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C"                                          
A1I3V SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC2CNCC2N1C(=O)C(C)(C)C"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1I3V 
_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-[(2~{S},3~{a}~{R},6~{a}~{R})-2-methyl-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-pyrrolo[3,4-b]pyrrol-1-yl]-2,2-dimethyl-propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I3V "Create component" 2025-02-18 PDBE 
A1I3V "Initial release"  2025-11-12 RCSB 
# 
