data_A1B1X
# 
_chem_comp.id                                    A1B1X 
_chem_comp.name                                  "(3S)-1-[(4,6-dimethylpyrimidin-5-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        276.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1X 
_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        7I3H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B1X N1  N1  N 0 1 Y N N N N N 7.156  10.095 25.961 4.547  0.421  -1.008 N1  A1B1X 1  
A1B1X N3  N2  N 0 1 N N N N N N 11.370 13.684 17.802 -4.313 2.347  -0.340 N3  A1B1X 2  
A1B1X C4  C1  C 0 1 N N N N N N 7.591  12.461 25.779 2.962  -0.931 -2.313 C4  A1B1X 3  
A1B1X C5  C2  C 0 1 Y N N N N N 9.009  10.724 24.594 2.629  -0.320 0.100  C5  A1B1X 4  
A1B1X C6  C3  C 0 1 N N N N N N 9.993  11.780 24.137 1.324  -1.075 0.101  C6  A1B1X 5  
A1B1X C7  C4  C 0 1 N N N N N N 9.618  12.383 22.797 0.205  -0.145 -0.291 C7  A1B1X 6  
A1B1X C8  C5  C 0 1 N N N N N N 11.442 14.066 23.149 -1.364 -2.009 -0.052 C8  A1B1X 7  
A1B1X C10 C6  C 0 1 N N N N N N 12.484 14.759 20.957 -3.665 -1.239 0.542  C10 A1B1X 8  
A1B1X C13 C7  C 0 1 N N N N N N 10.139 14.012 21.048 -2.162 0.290  -0.739 C13 A1B1X 9  
A1B1X O1  O1  O 0 1 N N N N N N 10.783 15.681 18.636 -5.522 0.490  -0.235 O1  A1B1X 10 
A1B1X C12 C8  C 0 1 N N N N N N 11.170 14.520 18.803 -4.443 1.027  -0.099 C12 A1B1X 11 
A1B1X C11 C9  C 0 1 N N S N N N 11.410 13.961 20.195 -3.249 0.220  0.338  C11 A1B1X 12 
A1B1X C9  C10 C 0 1 N N N N N N 12.734 14.170 22.352 -2.460 -2.054 1.018  C9  A1B1X 13 
A1B1X N2  N3  N 0 1 N N N N N N 10.383 13.410 22.363 -1.060 -0.604 -0.358 N2  A1B1X 14 
A1B1X O   O2  O 0 1 N N N N N N 8.654  11.969 22.162 0.444  1.016  -0.547 O   A1B1X 15 
A1B1X C1  C11 C 0 1 Y N N N N N 9.200  9.380  24.270 3.079  0.320  1.244  C1  A1B1X 16 
A1B1X C   C12 C 0 1 N N N N N N 10.305 8.928  23.362 2.269  0.275  2.514  C   A1B1X 17 
A1B1X C3  C13 C 0 1 Y N N N N N 7.940  11.043 25.434 3.407  -0.251 -1.044 C3  A1B1X 18 
A1B1X C2  C14 C 0 1 Y N N N N N 7.461  8.847  25.609 4.943  1.018  0.098  C2  A1B1X 19 
A1B1X N   N4  N 0 1 Y N N N N N 8.418  8.423  24.783 4.229  0.973  1.205  N   A1B1X 20 
A1B1X H17 H1  H 0 1 N N N N N N 11.208 13.982 16.861 -5.082 2.867  -0.621 H17 A1B1X 21 
A1B1X H16 H2  H 0 1 N N N N N N 11.684 12.752 17.984 -3.450 2.777  -0.231 H16 A1B1X 22 
A1B1X H6  H3  H 0 1 N N N N N N 6.709  12.473 26.436 3.349  -1.950 -2.335 H6  A1B1X 23 
A1B1X H5  H4  H 0 1 N N N N N N 8.440  12.932 26.296 1.873  -0.955 -2.350 H5  A1B1X 24 
A1B1X H7  H5  H 0 1 N N N N N N 7.368  13.018 24.857 3.342  -0.380 -3.174 H7  A1B1X 25 
A1B1X H8  H6  H 0 1 N N N N N N 10.023 12.583 24.889 1.380  -1.898 -0.612 H8  A1B1X 26 
A1B1X H9  H7  H 0 1 N N N N N N 10.989 11.320 24.051 1.135  -1.472 1.099  H9  A1B1X 27 
A1B1X H10 H8  H 0 1 N N N N N N 11.109 15.077 23.426 -0.468 -2.503 0.323  H10 A1B1X 28 
A1B1X H11 H9  H 0 1 N N N N N N 11.629 13.479 24.060 -1.712 -2.515 -0.952 H11 A1B1X 29 
A1B1X H14 H10 H 0 1 N N N N N N 12.148 15.801 21.063 -4.456 -1.290 1.290  H14 A1B1X 30 
A1B1X H15 H11 H 0 1 N N N N N N 13.423 14.733 20.384 -4.030 -1.647 -0.400 H15 A1B1X 31 
A1B1X H18 H12 H 0 1 N N N N N N 9.833  15.060 21.180 -2.575 -0.026 -1.696 H18 A1B1X 32 
A1B1X H19 H13 H 0 1 N N N N N N 9.338  13.457 20.538 -1.793 1.313  -0.820 H19 A1B1X 33 
A1B1X H   H14 H 0 1 N N N N N N 11.740 12.915 20.110 -2.860 0.621  1.274  H   A1B1X 34 
A1B1X H12 H15 H 0 1 N N N N N N 13.438 14.819 22.894 -2.763 -3.087 1.185  H12 A1B1X 35 
A1B1X H13 H16 H 0 1 N N N N N N 13.170 13.166 22.244 -2.079 -1.631 1.947  H13 A1B1X 36 
A1B1X H2  H17 H 0 1 N N N N N N 10.280 7.832  23.270 1.579  1.118  2.535  H2  A1B1X 37 
A1B1X H3  H18 H 0 1 N N N N N N 10.172 9.382  22.369 1.705  -0.657 2.551  H3  A1B1X 38 
A1B1X H1  H19 H 0 1 N N N N N N 11.274 9.239  23.781 2.937  0.330  3.373  H1  A1B1X 39 
A1B1X H4  H20 H 0 1 N N N N N N 6.851  8.074  26.053 5.878  1.559  0.097  H4  A1B1X 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 
A1B1X C   C1  SING N N 1  
A1B1X C1  N   DOUB Y N 2  
A1B1X N   C2  SING Y N 3  
A1B1X C2  N1  DOUB Y N 4  
A1B1X N1  C3  SING Y N 5  
A1B1X C4  C3  SING N N 6  
A1B1X C3  C5  DOUB Y N 7  
A1B1X C1  C5  SING Y N 8  
A1B1X C5  C6  SING N N 9  
A1B1X C6  C7  SING N N 10 
A1B1X O   C7  DOUB N N 11 
A1B1X C7  N2  SING N N 12 
A1B1X N2  C8  SING N N 13 
A1B1X C8  C9  SING N N 14 
A1B1X C9  C10 SING N N 15 
A1B1X C10 C11 SING N N 16 
A1B1X C11 C12 SING N N 17 
A1B1X N3  C12 SING N N 18 
A1B1X C12 O1  DOUB N N 19 
A1B1X C13 C11 SING N N 20 
A1B1X N2  C13 SING N N 21 
A1B1X N3  H17 SING N N 22 
A1B1X N3  H16 SING N N 23 
A1B1X C4  H6  SING N N 24 
A1B1X C4  H5  SING N N 25 
A1B1X C4  H7  SING N N 26 
A1B1X C6  H8  SING N N 27 
A1B1X C6  H9  SING N N 28 
A1B1X C8  H10 SING N N 29 
A1B1X C8  H11 SING N N 30 
A1B1X C10 H14 SING N N 31 
A1B1X C10 H15 SING N N 32 
A1B1X C13 H18 SING N N 33 
A1B1X C13 H19 SING N N 34 
A1B1X C11 H   SING N N 35 
A1B1X C9  H12 SING N N 36 
A1B1X C9  H13 SING N N 37 
A1B1X C   H2  SING N N 38 
A1B1X C   H3  SING N N 39 
A1B1X C   H1  SING N N 40 
A1B1X C2  H4  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 
A1B1X SMILES           ACDLabs              14.52   "O=C(Cc1c(C)ncnc1C)N1CCCC(C1)C(N)=O"                                                                                    
A1B1X InChI            InChI                1.06    "InChI=1S/C14H20N4O2/c1-9-12(10(2)17-8-16-9)6-13(19)18-5-3-4-11(7-18)14(15)20/h8,11H,3-7H2,1-2H3,(H2,15,20)/t11-/m0/s1" 
A1B1X InChIKey         InChI                1.06    YTDTZVUMJMJXOJ-NSHDSACASA-N                                                                                             
A1B1X SMILES_CANONICAL CACTVS               3.385   "Cc1ncnc(C)c1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                               
A1B1X SMILES           CACTVS               3.385   "Cc1ncnc(C)c1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                 
A1B1X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(ncn1)C)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                             
A1B1X SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(ncn1)C)CC(=O)N2CCCC(C2)C(=O)N"                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B1X "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4,6-dimethylpyrimidin-5-yl)acetyl]piperidine-3-carboxamide"        
A1B1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4,6-dimethylpyrimidin-5-yl)ethanoyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B1X "Create component" 2025-03-21 RCSB 
A1B1X "Initial release"  2025-04-02 RCSB 
# 
