data_A1H95
# 
_chem_comp.id                                    A1H95 
_chem_comp.name                                  "(3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-02 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        191.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H95 
_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        9F4O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H95 N1  N1  N 0 1 N N N N N N -17.971 -6.872 8.633  -0.596 0.515  -0.393 N1  A1H95 1  
A1H95 N3  N2  N 0 1 Y N N N N N -16.689 -6.263 6.828  1.358  -0.723 0.009  N3  A1H95 2  
A1H95 C4  C1  C 0 1 N N N N N N -18.337 -6.878 10.043 -1.171 1.493  0.540  C4  A1H95 3  
A1H95 C5  C2  C 0 1 N N N N N N -19.748 -6.354 10.217 -2.679 1.601  0.298  C5  A1H95 4  
A1H95 C6  C3  C 0 1 Y N N N N N -16.869 -6.229 8.151  0.785  0.442  -0.251 C6  A1H95 5  
A1H95 C7  C4  C 0 1 Y N N N N N -15.974 -5.562 9.000  1.552  1.595  -0.383 C7  A1H95 6  
A1H95 C8  C5  C 0 1 Y N N N N N -14.886 -4.935 8.437  2.926  1.509  -0.239 C8  A1H95 7  
A1H95 C10 C6  C 0 1 Y N N N N N -15.626 -5.650 6.291  2.665  -0.835 0.151  C10 A1H95 8  
A1H95 C1  C7  C 0 1 N N N N N N -21.321 -7.873 7.135  -3.373 -2.065 -0.229 C1  A1H95 9  
A1H95 C11 C8  C 0 1 N N N N N N -15.488 -5.727 4.799  3.268  -2.184 0.446  C11 A1H95 10 
A1H95 C2  C9  C 0 1 N N R N N N -20.322 -7.060 7.946  -2.721 -0.699 -0.456 C2  A1H95 11 
A1H95 C3  C10 C 0 1 N N N N N N -18.904 -7.617 7.787  -1.214 -0.807 -0.213 C3  A1H95 12 
A1H95 C9  C11 C 0 1 Y N N N N N -14.707 -4.975 7.070  3.487  0.268  0.033  C9  A1H95 13 
A1H95 N2  N3  N 0 1 N N N N N N -20.685 -7.098 9.372  -3.296 0.279  0.478  N2  A1H95 14 
A1H95 H7  H1  H 0 1 N N N N N N -18.281 -7.906 10.429 -0.990 1.169  1.565  H7  A1H95 15 
A1H95 H8  H2  H 0 1 N N N N N N -17.639 -6.238 10.603 -0.707 2.466  0.379  H8  A1H95 16 
A1H95 H9  H3  H 0 1 N N N N N N -20.046 -6.463 11.270 -3.112 2.305  1.008  H9  A1H95 17 
A1H95 H10 H4  H 0 1 N N N N N N -19.775 -5.291 9.937  -2.860 1.951  -0.719 H10 A1H95 18 
A1H95 H12 H5  H 0 1 N N N N N N -16.134 -5.541 10.068 1.083  2.544  -0.595 H12 A1H95 19 
A1H95 H13 H6  H 0 1 N N N N N N -14.176 -4.414 9.062  3.547  2.386  -0.337 H13 A1H95 20 
A1H95 H1  H7  H 0 1 N N N N N N -22.329 -7.453 7.267  -3.192 -2.388 0.796  H1  A1H95 21 
A1H95 H3  H8  H 0 1 N N N N N N -21.045 -7.837 6.071  -4.447 -1.988 -0.402 H3  A1H95 22 
A1H95 H2  H9  H 0 1 N N N N N N -21.311 -8.917 7.481  -2.945 -2.791 -0.920 H2  A1H95 23 
A1H95 H15 H10 H 0 1 N N N N N N -16.327 -6.303 4.382  3.508  -2.687 -0.491 H15 A1H95 24 
A1H95 H17 H11 H 0 1 N N N N N N -15.496 -4.711 4.377  4.178  -2.055 1.032  H17 A1H95 25 
A1H95 H16 H12 H 0 1 N N N N N N -14.540 -6.223 4.544  2.555  -2.785 1.010  H16 A1H95 26 
A1H95 H4  H13 H 0 1 N N N N N N -20.336 -6.019 7.590  -2.902 -0.375 -1.480 H4  A1H95 27 
A1H95 H5  H14 H 0 1 N N N N N N -18.895 -8.677 8.081  -0.780 -1.511 -0.923 H5  A1H95 28 
A1H95 H6  H15 H 0 1 N N N N N N -18.593 -7.526 6.736  -1.033 -1.157 0.803  H6  A1H95 29 
A1H95 H14 H16 H 0 1 N N N N N N -13.859 -4.485 6.615  4.556  0.167  0.150  H14 A1H95 30 
A1H95 H18 H17 H 0 1 N N N N N N -20.698 -8.052 9.673  -3.206 -0.035 1.432  H18 A1H95 31 
# 
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 
A1H95 C1  C2  SING N N 1  
A1H95 C2  C3  SING N N 2  
A1H95 C3  N1  SING N N 3  
A1H95 N1  C4  SING N N 4  
A1H95 C4  C5  SING N N 5  
A1H95 C5  N2  SING N N 6  
A1H95 N1  C6  SING N N 7  
A1H95 C6  C7  DOUB Y N 8  
A1H95 C7  C8  SING Y N 9  
A1H95 C8  C9  DOUB Y N 10 
A1H95 C9  C10 SING Y N 11 
A1H95 C10 C11 SING N N 12 
A1H95 C10 N3  DOUB Y N 13 
A1H95 C2  N2  SING N N 14 
A1H95 C6  N3  SING Y N 15 
A1H95 C4  H7  SING N N 16 
A1H95 C4  H8  SING N N 17 
A1H95 C5  H9  SING N N 18 
A1H95 C5  H10 SING N N 19 
A1H95 C7  H12 SING N N 20 
A1H95 C8  H13 SING N N 21 
A1H95 C1  H1  SING N N 22 
A1H95 C1  H3  SING N N 23 
A1H95 C1  H2  SING N N 24 
A1H95 C11 H15 SING N N 25 
A1H95 C11 H17 SING N N 26 
A1H95 C11 H16 SING N N 27 
A1H95 C2  H4  SING N N 28 
A1H95 C3  H5  SING N N 29 
A1H95 C3  H6  SING N N 30 
A1H95 C9  H14 SING N N 31 
A1H95 N2  H18 SING N N 32 
# 
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 
A1H95 InChI            InChI                1.06  "InChI=1S/C11H17N3/c1-9-4-3-5-11(13-9)14-7-6-12-10(2)8-14/h3-5,10,12H,6-8H2,1-2H3/t10-/m1/s1" 
A1H95 InChIKey         InChI                1.06  YCMYTWGABUXSEI-SNVBAGLBSA-N                                                                   
A1H95 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN(CCN1)c2cccc(C)n2"                                                                 
A1H95 SMILES           CACTVS               3.385 "C[CH]1CN(CCN1)c2cccc(C)n2"                                                                   
A1H95 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)N2CCN[C@@H](C2)C"                                                                 
A1H95 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)N2CCNC(C2)C"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H95 
_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        "(3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H95 "Create component" 2024-05-02 PDBE 
A1H95 "Initial release"  2024-05-08 RCSB 
# 
