data_A1AQA
# 
_chem_comp.id                                    A1AQA 
_chem_comp.name                                  "[(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 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                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        205.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQA 
_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        7H7P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AQA N1  N1  N 0 1 Y N N N N N 16.603 1.795  14.752 -3.620 0.551  0.646  N1  A1AQA 1  
A1AQA C4  C1  C 0 1 N N N N N N 16.252 -1.952 20.475 1.745  -2.064 0.547  C4  A1AQA 2  
A1AQA C5  C2  C 0 1 N N N N N N 15.756 -1.987 19.050 0.841  -1.369 -0.476 C5  A1AQA 3  
A1AQA C6  C3  C 0 1 N N N N N N 17.084 -0.977 17.235 -0.028 0.901  -0.180 C6  A1AQA 4  
A1AQA C7  C4  C 0 1 Y N N N N N 17.382 0.191  16.330 -1.393 0.334  -0.072 C7  A1AQA 5  
A1AQA C8  C5  C 0 1 Y N N N N N 16.361 0.815  15.628 -2.404 1.061  0.553  C8  A1AQA 6  
A1AQA C10 C6  C 0 1 Y N N N N N 18.896 1.547  15.296 -2.871 -1.371 -0.476 C10 A1AQA 7  
A1AQA N   N2  N 0 1 N N N N N N 16.288 -0.838 18.309 1.029  0.084  -0.362 N   A1AQA 8  
A1AQA C   C7  C 0 1 N N N N N N 14.443 0.779  18.651 2.363  2.128  -0.143 C   A1AQA 9  
A1AQA O   O1  O 0 1 N N N N N N 17.595 -2.052 16.982 0.139  2.102  -0.103 O   A1AQA 10 
A1AQA C1  C8  C 0 1 N N S N N N 15.919 0.477  18.867 2.390  0.630  -0.450 C1  A1AQA 11 
A1AQA C2  C9  C 0 1 N N N N N N 16.339 0.554  20.333 3.276  -0.088 0.572  C2  A1AQA 12 
A1AQA C3  C10 C 0 1 N N N N N N 15.868 -0.651 21.145 3.189  -1.599 0.346  C3  A1AQA 13 
A1AQA C9  C11 C 0 1 Y N N N N N 17.881 2.155  14.594 -3.876 -0.645 0.147  C9  A1AQA 14 
A1AQA N2  N3  N 0 1 Y N N N N N 18.660 0.563  16.173 -1.656 -0.870 -0.573 N2  A1AQA 15 
A1AQA H8  H1  H 0 1 N N N N N N 17.348 -2.050 20.478 1.418  -1.808 1.555  H8  A1AQA 16 
A1AQA H9  H2  H 0 1 N N N N N N 15.808 -2.790 21.032 1.687  -3.144 0.409  H9  A1AQA 17 
A1AQA H10 H3  H 0 1 N N N N N N 16.091 -2.918 18.570 1.109  -1.694 -1.481 H10 A1AQA 18 
A1AQA H11 H4  H 0 1 N N N N N N 14.657 -1.947 19.045 -0.200 -1.620 -0.274 H11 A1AQA 19 
A1AQA H12 H5  H 0 1 N N N N N N 15.341 0.500  15.794 -2.195 2.038  0.961  H12 A1AQA 20 
A1AQA H14 H6  H 0 1 N N N N N N 19.913 1.873  15.135 -3.085 -2.349 -0.882 H14 A1AQA 21 
A1AQA H2  H7  H 0 1 N N N N N N 14.207 0.707  17.579 3.383  2.508  -0.094 H2  A1AQA 22 
A1AQA H1  H8  H 0 1 N N N N N N 13.835 0.053  19.210 1.819  2.651  -0.930 H1  A1AQA 23 
A1AQA H   H9  H 0 1 N N N N N N 14.221 1.795  19.008 1.867  2.294  0.813  H   A1AQA 24 
A1AQA H3  H10 H 0 1 N N N N N N 16.491 1.244  18.325 2.786  0.469  -1.453 H3  A1AQA 25 
A1AQA H4  H11 H 0 1 N N N N N N 17.437 0.604  20.382 4.309  0.239  0.452  H4  A1AQA 26 
A1AQA H5  H12 H 0 1 N N N N N N 15.910 1.465  20.775 2.935  0.149  1.580  H5  A1AQA 27 
A1AQA H6  H13 H 0 1 N N N N N N 16.329 -0.613 22.143 3.838  -2.111 1.056  H6  A1AQA 28 
A1AQA H7  H14 H 0 1 N N N N N N 14.773 -0.609 21.245 3.507  -1.833 -0.670 H7  A1AQA 29 
A1AQA H13 H15 H 0 1 N N N N N N 18.123 2.944  13.897 -4.870 -1.059 0.225  H13 A1AQA 30 
# 
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 
A1AQA C   C1  SING N N 1  
A1AQA C1  C2  SING N N 2  
A1AQA C2  C3  SING N N 3  
A1AQA C3  C4  SING N N 4  
A1AQA C4  C5  SING N N 5  
A1AQA C5  N   SING N N 6  
A1AQA C1  N   SING N N 7  
A1AQA N   C6  SING N N 8  
A1AQA C6  O   DOUB N N 9  
A1AQA C7  C6  SING N N 10 
A1AQA C7  C8  DOUB Y N 11 
A1AQA C8  N1  SING Y N 12 
A1AQA N1  C9  DOUB Y N 13 
A1AQA C9  C10 SING Y N 14 
A1AQA C10 N2  DOUB Y N 15 
A1AQA N2  C7  SING Y N 16 
A1AQA C4  H8  SING N N 17 
A1AQA C4  H9  SING N N 18 
A1AQA C5  H10 SING N N 19 
A1AQA C5  H11 SING N N 20 
A1AQA C8  H12 SING N N 21 
A1AQA C10 H14 SING N N 22 
A1AQA C   H2  SING N N 23 
A1AQA C   H1  SING N N 24 
A1AQA C   H   SING N N 25 
A1AQA C1  H3  SING N N 26 
A1AQA C2  H4  SING N N 27 
A1AQA C2  H5  SING N N 28 
A1AQA C3  H6  SING N N 29 
A1AQA C3  H7  SING N N 30 
A1AQA C9  H13 SING N N 31 
# 
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 
A1AQA SMILES           ACDLabs              12.01 "CC1CCCCN1C(=O)c1cnccn1"                                                                       
A1AQA InChI            InChI                1.06  "InChI=1S/C11H15N3O/c1-9-4-2-3-7-14(9)11(15)10-8-12-5-6-13-10/h5-6,8-9H,2-4,7H2,1H3/t9-/m0/s1" 
A1AQA InChIKey         InChI                1.06  MICBEIYHPVLFTJ-VIFPVBQESA-N                                                                    
A1AQA SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCCCN1C(=O)c2cnccn2"                                                                   
A1AQA SMILES           CACTVS               3.385 "C[CH]1CCCCN1C(=O)c2cnccn2"                                                                    
A1AQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCCCN1C(=O)c2cnccn2"                                                                   
A1AQA SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCCCN1C(=O)c2cnccn2"                                                                       
# 
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 
A1AQA "SYSTEMATIC NAME" ACDLabs              12.01 "[(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone"    
A1AQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-2-methylpiperidin-1-yl]-pyrazin-2-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQA "Create component" 2024-04-29 RCSB 
A1AQA "Initial release"  2024-05-29 RCSB 
# 
