data_A1BMV
# 
_chem_comp.id                                    A1BMV 
_chem_comp.name                                  "[(2R)-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                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                     A1BMV 
_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        7HT6 
_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 
A1BMV N1  N1  N 0 1 N N N N N N 27.157 7.667 39.533 1.034  -0.087 -0.379 N1  A1BMV 1  
A1BMV N3  N2  N 0 1 Y N N N N N 24.266 9.173 40.080 -1.668 0.849  -0.612 N3  A1BMV 2  
A1BMV C4  C1  C 0 1 N N N N N N 28.396 7.617 37.194 3.166  1.614  0.373  C4  A1BMV 3  
A1BMV C5  C2  C 0 1 N N N N N N 29.292 7.187 38.358 1.711  2.078  0.522  C5  A1BMV 4  
A1BMV C6  C3  C 0 1 N N N N N N 28.555 7.239 39.692 0.843  1.363  -0.519 C6  A1BMV 5  
A1BMV C7  C4  C 0 1 N N N N N N 26.662 8.726 40.186 -0.024 -0.906 -0.219 C7  A1BMV 6  
A1BMV C8  C5  C 0 1 Y N N N N N 25.283 8.632 40.763 -1.386 -0.340 -0.086 C8  A1BMV 7  
A1BMV C10 C6  C 0 1 Y N N N N N 22.871 8.537 41.879 -3.864 0.640  0.182  C10 A1BMV 8  
A1BMV C1  C7  C 0 1 N N N N N N 25.919 5.561 39.062 2.370  -2.122 -0.100 C1  A1BMV 9  
A1BMV C11 C8  C 0 1 Y N N N N N 23.061 9.109 40.641 -2.881 1.350  -0.492 C11 A1BMV 10 
A1BMV C2  C9  C 0 1 N N R N N N 26.344 6.926 38.537 2.400  -0.627 -0.422 C2  A1BMV 11 
A1BMV C3  C10 C 0 1 N N N N N N 27.087 6.817 37.205 3.253  0.106  0.618  C3  A1BMV 12 
A1BMV C9  C11 C 0 1 Y N N N N N 25.085 8.076 42.016 -2.376 -1.051 0.590  C9  A1BMV 13 
A1BMV N2  N3  N 0 1 Y N N N N N 23.880 8.035 42.588 -3.589 -0.541 0.706  N2  A1BMV 14 
A1BMV O1  O1  O 0 1 N N N N N N 27.335 9.733 40.374 0.140  -2.110 -0.184 O1  A1BMV 15 
A1BMV H8  H1  H 0 1 N N N N N N 28.923 7.438 36.245 3.516  1.834  -0.635 H8  A1BMV 16 
A1BMV H7  H2  H 0 1 N N N N N N 28.167 8.689 37.289 3.790  2.138  1.097  H7  A1BMV 17 
A1BMV H10 H3  H 0 1 N N N N N N 29.635 6.157 38.181 1.352  1.836  1.523  H10 A1BMV 18 
A1BMV H9  H4  H 0 1 N N N N N N 30.161 7.860 38.405 1.655  3.155  0.366  H9  A1BMV 19 
A1BMV H12 H5  H 0 1 N N N N N N 28.570 6.237 40.145 1.142  1.676  -1.520 H12 A1BMV 20 
A1BMV H11 H6  H 0 1 N N N N N N 29.071 7.949 40.355 -0.205 1.612  -0.354 H11 A1BMV 21 
A1BMV H14 H7  H 0 1 N N N N N N 21.872 8.494 42.288 -4.857 1.054  0.279  H14 A1BMV 22 
A1BMV H1  H8  H 0 1 N N N N N N 25.390 5.684 40.018 1.801  -2.286 0.816  H1  A1BMV 23 
A1BMV H2  H9  H 0 1 N N N N N N 25.251 5.080 38.333 1.899  -2.662 -0.921 H2  A1BMV 24 
A1BMV H3  H10 H 0 1 N N N N N N 26.809 4.933 39.214 3.389  -2.485 0.036  H3  A1BMV 25 
A1BMV H15 H11 H 0 1 N N N N N N 22.211 9.516 40.112 -3.111 2.315  -0.918 H15 A1BMV 26 
A1BMV H4  H12 H 0 1 N N N N N N 25.428 7.506 38.353 2.822  -0.476 -1.415 H4  A1BMV 27 
A1BMV H5  H13 H 0 1 N N N N N N 27.319 5.758 37.016 4.290  -0.218 0.531  H5  A1BMV 28 
A1BMV H6  H14 H 0 1 N N N N N N 26.435 7.197 36.405 2.883  -0.122 1.618  H6  A1BMV 29 
A1BMV H13 H15 H 0 1 N N N N N N 25.931 7.663 42.546 -2.151 -2.017 1.018  H13 A1BMV 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 
A1BMV C1  C2  SING N N 1  
A1BMV C2  C3  SING N N 2  
A1BMV C3  C4  SING N N 3  
A1BMV C4  C5  SING N N 4  
A1BMV C5  C6  SING N N 5  
A1BMV C6  N1  SING N N 6  
A1BMV N1  C7  SING N N 7  
A1BMV C7  O1  DOUB N N 8  
A1BMV C7  C8  SING N N 9  
A1BMV C8  C9  DOUB Y N 10 
A1BMV C9  N2  SING Y N 11 
A1BMV N2  C10 DOUB Y N 12 
A1BMV C10 C11 SING Y N 13 
A1BMV C11 N3  DOUB Y N 14 
A1BMV C2  N1  SING N N 15 
A1BMV C8  N3  SING Y N 16 
A1BMV C4  H8  SING N N 17 
A1BMV C4  H7  SING N N 18 
A1BMV C5  H10 SING N N 19 
A1BMV C5  H9  SING N N 20 
A1BMV C6  H12 SING N N 21 
A1BMV C6  H11 SING N N 22 
A1BMV C10 H14 SING N N 23 
A1BMV C1  H1  SING N N 24 
A1BMV C1  H2  SING N N 25 
A1BMV C1  H3  SING N N 26 
A1BMV C11 H15 SING N N 27 
A1BMV C2  H4  SING N N 28 
A1BMV C3  H5  SING N N 29 
A1BMV C3  H6  SING N N 30 
A1BMV 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 
A1BMV SMILES           ACDLabs              14.52   "CC1CCCCN1C(=O)c1cnccn1"                                                                       
A1BMV 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-/m1/s1" 
A1BMV InChIKey         InChI                1.06    MICBEIYHPVLFTJ-SECBINFHSA-N                                                                    
A1BMV SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1CCCCN1C(=O)c2cnccn2"                                                                  
A1BMV SMILES           CACTVS               3.385   "C[CH]1CCCCN1C(=O)c2cnccn2"                                                                    
A1BMV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CCCCN1C(=O)c2cnccn2"                                                                  
A1BMV SMILES           "OpenEye OEToolkits" 3.1.0.0 "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 
A1BMV "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone"    
A1BMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R})-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 
A1BMV "Create component" 2024-12-23 RCSB 
A1BMV "Initial release"  2025-08-13 RCSB 
# 
