data_A1AJ9
# 
_chem_comp.id                                    A1AJ9 
_chem_comp.name                                  "4-methoxy-2-(piperazin-1-yl)pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_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                        194.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ9 
_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        7H2N 
_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 
A1AJ9 N1  N1  N 0 1 Y N N N N N -8.141  4.607 -17.859 -1.185 -0.411 0.185  N1  A1AJ9 1  
A1AJ9 N3  N2  N 0 1 N N N N N N -4.559  7.283 -19.331 3.820  -0.509 -0.357 N3  A1AJ9 2  
A1AJ9 C4  C1  C 0 1 Y N N N N N -7.007  5.086 -17.328 -0.179 0.450  0.145  C4  A1AJ9 3  
A1AJ9 C5  C2  C 0 1 N N N N N N -4.574  5.282 -17.815 1.450  -1.078 -0.591 C5  A1AJ9 4  
A1AJ9 C6  C3  C 0 1 N N N N N N -3.763  6.430 -18.398 2.850  -1.610 -0.274 C6  A1AJ9 5  
A1AJ9 C7  C4  C 0 1 N N N N N N -5.331  6.479 -20.318 3.479  0.562  0.590  C7  A1AJ9 6  
A1AJ9 C8  C5  C 0 1 N N N N N N -6.163  5.388 -19.651 2.079  1.094  0.273  C8  A1AJ9 7  
A1AJ9 C   C6  C 0 1 N N N N N N -10.841 4.418 -18.612 -3.129 -2.253 0.291  C   A1AJ9 8  
A1AJ9 O   O1  O 0 1 N N N N N N -10.252 3.770 -17.484 -3.459 -0.888 0.028  O   A1AJ9 9  
A1AJ9 C1  C7  C 0 1 Y N N N N N -9.097  4.270 -17.008 -2.433 -0.004 -0.014 C1  A1AJ9 10 
A1AJ9 N   N3  N 0 1 Y N N N N N -6.770  5.258 -16.019 -0.377 1.739  -0.091 N   A1AJ9 11 
A1AJ9 C3  C8  C 0 1 Y N N N N N -7.771  4.893 -15.200 -1.596 2.213  -0.298 C3  A1AJ9 12 
A1AJ9 C2  C9  C 0 1 Y N N N N N -8.982  4.381 -15.624 -2.673 1.346  -0.265 C2  A1AJ9 13 
A1AJ9 N2  N4  N 0 1 N N N N N N -5.990  5.387 -18.192 1.110  -0.007 0.356  N2  A1AJ9 14 
A1AJ9 H14 H1  H 0 1 N N N N N N -5.199  7.834 -18.795 4.760  -0.842 -0.203 H14 A1AJ9 15 
A1AJ9 H6  H3  H 0 1 N N N N N N -4.492  5.305 -16.718 1.432  -0.684 -1.607 H6  A1AJ9 16 
A1AJ9 H5  H4  H 0 1 N N N N N N -4.172  4.330 -18.193 0.725  -1.887 -0.502 H5  A1AJ9 17 
A1AJ9 H8  H5  H 0 1 N N N N N N -3.398  7.058 -17.572 3.116  -2.384 -0.993 H8  A1AJ9 18 
A1AJ9 H7  H6  H 0 1 N N N N N N -2.906  6.012 -18.947 2.861  -2.029 0.733  H7  A1AJ9 19 
A1AJ9 H10 H7  H 0 1 N N N N N N -6.005  7.150 -20.871 3.497  0.168  1.606  H10 A1AJ9 20 
A1AJ9 H11 H8  H 0 1 N N N N N N -4.626  6.008 -21.019 4.204  1.371  0.501  H11 A1AJ9 21 
A1AJ9 H12 H9  H 0 1 N N N N N N -7.225  5.557 -19.884 1.813  1.868  0.992  H12 A1AJ9 22 
A1AJ9 H13 H10 H 0 1 N N N N N N -5.852  4.410 -20.047 2.069  1.512  -0.733 H13 A1AJ9 23 
A1AJ9 H2  H11 H 0 1 N N N N N N -11.773 3.902 -18.886 -2.457 -2.621 -0.484 H2  A1AJ9 24 
A1AJ9 H1  H12 H 0 1 N N N N N N -11.062 5.465 -18.359 -2.639 -2.327 1.262  H1  A1AJ9 25 
A1AJ9 H   H13 H 0 1 N N N N N N -10.141 4.386 -19.460 -4.039 -2.852 0.297  H   A1AJ9 26 
A1AJ9 H4  H14 H 0 1 N N N N N N -7.618  5.008 -14.137 -1.748 3.265  -0.489 H4  A1AJ9 27 
A1AJ9 H3  H15 H 0 1 N N N N N N -9.769  4.093 -14.943 -3.677 1.707  -0.431 H3  A1AJ9 28 
# 
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 
A1AJ9 O  C   SING N N 1  
A1AJ9 C1 O   SING N N 2  
A1AJ9 C1 C2  DOUB Y N 3  
A1AJ9 C2 C3  SING Y N 4  
A1AJ9 C3 N   DOUB Y N 5  
A1AJ9 N  C4  SING Y N 6  
A1AJ9 C4 N1  DOUB Y N 7  
A1AJ9 N1 C1  SING Y N 8  
A1AJ9 N2 C4  SING N N 9  
A1AJ9 N2 C5  SING N N 10 
A1AJ9 C5 C6  SING N N 11 
A1AJ9 C6 N3  SING N N 12 
A1AJ9 N3 C7  SING N N 13 
A1AJ9 C7 C8  SING N N 14 
A1AJ9 C8 N2  SING N N 15 
A1AJ9 N3 H14 SING N N 16 
A1AJ9 C5 H6  SING N N 17 
A1AJ9 C5 H5  SING N N 18 
A1AJ9 C6 H8  SING N N 19 
A1AJ9 C6 H7  SING N N 20 
A1AJ9 C7 H10 SING N N 21 
A1AJ9 C7 H11 SING N N 22 
A1AJ9 C8 H12 SING N N 23 
A1AJ9 C8 H13 SING N N 24 
A1AJ9 C  H2  SING N N 25 
A1AJ9 C  H1  SING N N 26 
A1AJ9 C  H   SING N N 27 
A1AJ9 C3 H4  SING N N 28 
A1AJ9 C2 H3  SING N N 29 
# 
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 
A1AJ9 SMILES           ACDLabs              12.01 "COc1nc(ncc1)N1CCNCC1"                                                        
A1AJ9 InChI            InChI                1.06  "InChI=1S/C9H14N4O/c1-14-8-2-3-11-9(12-8)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3" 
A1AJ9 InChIKey         InChI                1.06  UWNRWWIRIZDKLH-UHFFFAOYSA-N                                                   
A1AJ9 SMILES_CANONICAL CACTVS               3.385 "COc1ccnc(n1)N2CCNCC2"                                                        
A1AJ9 SMILES           CACTVS               3.385 "COc1ccnc(n1)N2CCNCC2"                                                        
A1AJ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccnc(n1)N2CCNCC2"                                                        
A1AJ9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccnc(n1)N2CCNCC2"                                                        
# 
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 
A1AJ9 "SYSTEMATIC NAME" ACDLabs              12.01 "4-methoxy-2-(piperazin-1-yl)pyrimidine" 
A1AJ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-methoxy-2-piperazin-1-yl-pyrimidine    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJ9 "Create component" 2024-04-03 RCSB 
A1AJ9 "Initial release"  2024-05-08 RCSB 
# 
