data_A1BHA
# 
_chem_comp.id                                    A1BHA 
_chem_comp.name                                  "4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        302.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHA 
_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        7HP5 
_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 
A1BHA N1  N1  N 0 1 Y N N N N N -4.662  6.031  -20.046 -6.323 0.268  -0.165 N1  A1BHA 1  
A1BHA N3  N2  N 0 1 Y N N N N N -7.809  5.421  -13.834 0.752  -0.636 0.264  N3  A1BHA 2  
A1BHA C4  C1  C 0 1 Y N N N N N -7.508  5.132  -15.112 -0.364 0.064  0.130  C4  A1BHA 3  
A1BHA C5  C2  C 0 1 N N N N N N -7.017  6.261  -15.968 -1.704 -0.626 0.151  C5  A1BHA 4  
A1BHA C6  C3  C 0 1 Y N N N N N -5.881  5.757  -18.040 -4.021 -0.117 -0.015 C6  A1BHA 5  
A1BHA C7  C4  C 0 1 Y N N N N N -4.709  6.039  -18.714 -5.093 0.756  -0.167 C7  A1BHA 6  
A1BHA C8  C5  C 0 1 Y N N N N N -5.795  5.741  -20.675 -6.538 -1.024 -0.022 C8  A1BHA 7  
A1BHA C10 C6  C 0 1 Y N N N N N -8.238  4.407  -13.045 1.935  -0.039 0.248  C10 A1BHA 8  
A1BHA C13 C7  C 0 1 N N N N N N -8.418  5.767  -9.578  4.373  -2.730 -0.391 C13 A1BHA 9  
A1BHA C1  C8  C 0 1 N N N N N N -7.529  0.657  -14.205 2.418  3.910  -0.197 C1  A1BHA 10 
A1BHA O1  O1  O 0 1 N N N N N N -8.208  1.589  -15.057 1.093  3.375  -0.194 O1  A1BHA 11 
A1BHA C2  C9  C 0 1 Y N N N N N -8.076  2.879  -14.727 0.971  2.034  -0.041 C2  A1BHA 12 
A1BHA C3  C10 C 0 1 Y N N N N N -7.626  3.852  -15.589 -0.287 1.436  -0.028 C3  A1BHA 13 
A1BHA O2  O2  O 0 1 N N N N N N -5.871  5.776  -16.668 -2.742 0.343  -0.011 O2  A1BHA 14 
A1BHA N2  N3  N 0 1 Y N N N N N -6.963  5.450  -20.113 -5.549 -1.882 0.126  N2  A1BHA 15 
A1BHA C9  C11 C 0 1 Y N N N N N -7.006  5.457  -18.782 -4.291 -1.474 0.134  C9  A1BHA 16 
A1BHA N4  N4  N 0 1 N N N N N N -8.544  4.635  -11.743 3.079  -0.805 0.391  N4  A1BHA 17 
A1BHA C11 C12 C 0 1 N N N N N N -9.328  3.667  -10.974 4.284  0.035  0.347  C11 A1BHA 18 
A1BHA C12 C13 C 0 1 N N N N N N -8.728  3.385  -9.611  5.519  -0.836 0.587  C12 A1BHA 19 
A1BHA N5  N5  N 0 1 N N N N N N -7.884  4.480  -9.144  5.578  -1.890 -0.435 N5  A1BHA 20 
A1BHA C14 C14 C 0 1 N N N N N N -8.310  5.917  -11.082 3.138  -1.859 -0.631 C14 A1BHA 21 
A1BHA N6  N6  N 0 1 Y N N N N N -8.375  3.141  -13.467 2.050  1.272  0.098  N6  A1BHA 22 
A1BHA H5  H1  H 0 1 N N N N N N -7.798  6.563  -16.682 -1.752 -1.350 -0.663 H5  A1BHA 23 
A1BHA H6  H2  H 0 1 N N N N N N -6.742  7.121  -15.340 -1.833 -1.141 1.103  H6  A1BHA 24 
A1BHA H7  H3  H 0 1 N N N N N N -3.816  6.270  -18.152 -4.923 1.816  -0.285 H7  A1BHA 25 
A1BHA H8  H4  H 0 1 N N N N N N -5.764  5.742  -21.755 -7.554 -1.390 -0.024 H8  A1BHA 26 
A1BHA H15 H5  H 0 1 N N N N N N -9.476  5.836  -9.284  4.434  -3.496 -1.165 H15 A1BHA 27 
A1BHA H16 H6  H 0 1 N N N N N N -7.850  6.575  -9.094  4.297  -3.207 0.586  H16 A1BHA 28 
A1BHA H3  H7  H 0 1 N N N N N N -7.705  -0.367 -14.567 2.987  3.469  -1.015 H3  A1BHA 29 
A1BHA H1  H8  H 0 1 N N N N N N -6.450  0.869  -14.216 2.373  4.991  -0.327 H1  A1BHA 30 
A1BHA H2  H9  H 0 1 N N N N N N -7.911  0.753  -13.178 2.905  3.678  0.751  H2  A1BHA 31 
A1BHA H4  H10 H 0 1 N N N N N N -7.373  3.615  -16.612 -1.182 2.030  -0.139 H4  A1BHA 32 
A1BHA H9  H11 H 0 1 N N N N N N -7.932  5.225  -18.277 -3.485 -2.183 0.255  H9  A1BHA 33 
A1BHA H10 H12 H 0 1 N N N N N N -10.344 4.066  -10.836 4.359  0.512  -0.631 H10 A1BHA 34 
A1BHA H11 H13 H 0 1 N N N N N N -9.377  2.725  -11.539 4.222  0.800  1.121  H11 A1BHA 35 
A1BHA H12 H14 H 0 1 N N N N N N -9.544  3.234  -8.889  6.416  -0.220 0.526  H12 A1BHA 36 
A1BHA H13 H15 H 0 1 N N N N N N -8.120  2.471  -9.674  5.456  -1.291 1.576  H13 A1BHA 37 
A1BHA H19 H16 H 0 1 N N N N N N -7.845  4.461  -8.145  5.710  -1.496 -1.354 H19 A1BHA 38 
A1BHA H17 H18 H 0 1 N N N N N N -9.059  6.644  -11.428 3.200  -1.404 -1.620 H17 A1BHA 39 
A1BHA H18 H19 H 0 1 N N N N N N -7.303  6.278  -11.338 2.240  -2.475 -0.570 H18 A1BHA 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 
A1BHA C1  O1  SING N N 1  
A1BHA O1  C2  SING N N 2  
A1BHA C2  C3  DOUB Y N 3  
A1BHA C3  C4  SING Y N 4  
A1BHA C4  C5  SING N N 5  
A1BHA C5  O2  SING N N 6  
A1BHA O2  C6  SING N N 7  
A1BHA C6  C7  DOUB Y N 8  
A1BHA C7  N1  SING Y N 9  
A1BHA N1  C8  DOUB Y N 10 
A1BHA C8  N2  SING Y N 11 
A1BHA N2  C9  DOUB Y N 12 
A1BHA C4  N3  DOUB Y N 13 
A1BHA N3  C10 SING Y N 14 
A1BHA C10 N4  SING N N 15 
A1BHA N4  C11 SING N N 16 
A1BHA C11 C12 SING N N 17 
A1BHA C12 N5  SING N N 18 
A1BHA N5  C13 SING N N 19 
A1BHA C13 C14 SING N N 20 
A1BHA C10 N6  DOUB Y N 21 
A1BHA C2  N6  SING Y N 22 
A1BHA C6  C9  SING Y N 23 
A1BHA N4  C14 SING N N 24 
A1BHA C5  H5  SING N N 25 
A1BHA C5  H6  SING N N 26 
A1BHA C7  H7  SING N N 27 
A1BHA C8  H8  SING N N 28 
A1BHA C13 H15 SING N N 29 
A1BHA C13 H16 SING N N 30 
A1BHA C1  H3  SING N N 31 
A1BHA C1  H1  SING N N 32 
A1BHA C1  H2  SING N N 33 
A1BHA C3  H4  SING N N 34 
A1BHA C9  H9  SING N N 35 
A1BHA C11 H10 SING N N 36 
A1BHA C11 H11 SING N N 37 
A1BHA C12 H12 SING N N 38 
A1BHA C12 H13 SING N N 39 
A1BHA N5  H19 SING N N 40 
A1BHA C14 H17 SING N N 41 
A1BHA C14 H18 SING N N 42 
# 
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 
A1BHA SMILES           ACDLabs              14.52   "COc1nc(nc(COc2cncnc2)c1)N1CCNCC1"                                                                               
A1BHA InChI            InChI                1.06    "InChI=1S/C14H18N6O2/c1-21-13-6-11(9-22-12-7-16-10-17-8-12)18-14(19-13)20-4-2-15-3-5-20/h6-8,10,15H,2-5,9H2,1H3" 
A1BHA InChIKey         InChI                1.06    QKQGGPZKCCADEL-UHFFFAOYSA-N                                                                                      
A1BHA SMILES_CANONICAL CACTVS               3.385   "COc1cc(COc2cncnc2)nc(n1)N3CCNCC3"                                                                               
A1BHA SMILES           CACTVS               3.385   "COc1cc(COc2cncnc2)nc(n1)N3CCNCC3"                                                                               
A1BHA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc(nc(n1)N2CCNCC2)COc3cncnc3"                                                                               
A1BHA SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc(nc(n1)N2CCNCC2)COc3cncnc3"                                                                               
# 
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 
A1BHA "SYSTEMATIC NAME" ACDLabs              14.52   "4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine" 
A1BHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methoxy-2-piperazin-1-yl-6-(pyrimidin-5-yloxymethyl)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 
A1BHA "Create component" 2024-11-11 RCSB 
A1BHA "Initial release"  2025-02-26 RCSB 
# 
