data_A1BGN
# 
_chem_comp.id                                    A1BGN 
_chem_comp.name                                  "(8S)-7-{[6-methoxy-2-(piperazin-1-yl)pyrimidin-4-yl]methoxy}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N8 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                        356.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGN 
_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        7HP7 
_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 
A1BGN N1  N1  N 0 1 Y N N N N N -1.437  3.815 -13.230 -5.606 1.327  0.014  N1  A1BGN 1  
A1BGN N3  N2  N 0 1 Y N N N N N -4.706  2.525 -13.326 -4.292 -1.900 -0.187 N3  A1BGN 2  
A1BGN C4  C1  C 0 1 Y N N N N N -6.912  4.547 -15.117 0.569  0.007  0.152  C4  A1BGN 3  
A1BGN C5  C2  C 0 1 N N N N N N -6.491  4.688 -13.681 -0.744 0.747  0.159  C5  A1BGN 4  
A1BGN C6  C3  C 0 1 Y N N N N N -4.077  4.886 -13.492 -3.073 0.316  0.033  C6  A1BGN 5  
A1BGN C7  C4  C 0 1 Y N N N N N -2.986  5.711 -13.492 -3.281 1.664  0.131  C7  A1BGN 6  
A1BGN C8  C5  C 0 1 Y N N N N N -1.696  5.158 -13.356 -4.587 2.153  0.119  C8  A1BGN 7  
A1BGN C10 C6  C 0 1 Y N N N N N -2.552  3.049 -13.230 -5.416 0.006  -0.082 C10 A1BGN 8  
A1BGN C13 C7  C 0 1 N N N N N N -5.667  4.848 -19.719 5.217  -0.128 0.325  C13 A1BGN 9  
A1BGN C15 C8  C 0 1 N N N N N N -4.011  6.896 -19.062 5.400  2.603  -0.516 C15 A1BGN 10 
A1BGN C1  C9  C 0 1 N N N N N N -10.134 3.967 -18.542 3.206  -3.948 -0.066 C1  A1BGN 11 
A1BGN O1  O1  O 0 1 N N N N N N -9.694  3.659 -17.211 1.901  -3.364 -0.072 O1  A1BGN 12 
A1BGN C2  C10 C 0 1 Y N N N N N -8.464  4.059 -16.839 1.830  -2.016 0.037  C2  A1BGN 13 
A1BGN C3  C11 C 0 1 Y N N N N N -8.177  4.155 -15.492 0.594  -1.371 0.039  C3  A1BGN 14 
A1BGN O2  O2  O 0 1 N N N N N N -5.294  5.483 -13.616 -1.818 -0.189 0.043  O2  A1BGN 15 
A1BGN C9  C12 C 0 1 N N N N N N -0.477  6.025 -13.350 -4.832 3.636  0.225  C9  A1BGN 16 
A1BGN N2  N3  N 0 1 Y N N N N N -2.595  1.725 -13.120 -6.258 -1.015 -0.194 N2  A1BGN 17 
A1BGN C11 C13 C 0 1 Y N N N N N -3.906  1.460 -13.183 -5.576 -2.152 -0.257 C11 A1BGN 18 
A1BGN N4  N4  N 0 1 Y N N N N N -3.816  3.536 -13.352 -4.151 -0.511 -0.073 N4  A1BGN 19 
A1BGN N5  N5  N 0 1 Y N N N N N -5.990  4.852 -16.045 1.712  0.669  0.249  N5  A1BGN 20 
A1BGN C12 C14 C 0 1 Y N N N N N -6.339  4.756 -17.349 2.872  0.030  0.245  C12 A1BGN 21 
A1BGN N6  N6  N 0 1 N N N N N N -5.404  5.038 -18.296 4.044  0.757  0.348  N6  A1BGN 22 
A1BGN C14 C15 C 0 1 N N N N N N -4.380  4.988 -20.503 6.486  0.705  0.521  C14 A1BGN 23 
A1BGN N7  N7  N 0 1 N N N N N N -3.859  6.349 -20.409 6.573  1.718  -0.540 N7  A1BGN 24 
A1BGN C16 C16 C 0 1 N N N N N N -4.189  5.806 -18.022 4.131  1.770  -0.713 C16 A1BGN 25 
A1BGN N8  N8  N 0 1 Y N N N N N -7.555  4.348 -17.770 2.937  -1.290 0.143  N8  A1BGN 26 
A1BGN H5  H1  H 0 1 N N N N N N -7.291  5.180 -13.109 -0.844 1.301  1.092  H5  A1BGN 27 
A1BGN H6  H2  H 0 1 N N N N N N -6.295  3.693 -13.255 -0.774 1.441  -0.681 H6  A1BGN 28 
A1BGN H7  H3  H 0 1 N N N N N N -3.112  6.779 -13.595 -2.444 2.342  0.217  H7  A1BGN 29 
A1BGN H13 H4  H 0 1 N N N N N N -6.086  3.844 -19.882 5.136  -0.861 1.127  H13 A1BGN 30 
A1BGN H12 H5  H 0 1 N N N N N N -6.387  5.606 -20.061 5.265  -0.643 -0.635 H12 A1BGN 31 
A1BGN H18 H6  H 0 1 N N N N N N -3.113  7.481 -18.813 5.352  3.118  0.444  H18 A1BGN 32 
A1BGN H17 H7  H 0 1 N N N N N N -4.893  7.552 -19.043 5.481  3.337  -1.318 H17 A1BGN 33 
A1BGN H3  H8  H 0 1 N N N N N N -11.151 3.577 -18.692 3.783  -3.556 -0.903 H3  A1BGN 34 
A1BGN H1  H9  H 0 1 N N N N N N -10.135 5.058 -18.684 3.709  -3.703 0.869  H1  A1BGN 35 
A1BGN H2  H10 H 0 1 N N N N N N -9.452  3.503 -19.270 3.120  -5.030 -0.160 H2  A1BGN 36 
A1BGN H4  H11 H 0 1 N N N N N N -8.928  3.928 -14.750 -0.323 -1.935 -0.046 H4  A1BGN 37 
A1BGN H9  H12 H 0 1 N N N N N N 0.420   5.397 -13.242 -4.852 4.074  -0.773 H9  A1BGN 38 
A1BGN H10 H13 H 0 1 N N N N N N -0.421  6.585 -14.295 -5.789 3.812  0.717  H10 A1BGN 39 
A1BGN H8  H14 H 0 1 N N N N N N -0.533  6.731 -12.508 -4.034 4.096  0.808  H8  A1BGN 40 
A1BGN H11 H15 H 0 1 N N N N N N -4.293  0.454 -13.122 -6.013 -3.135 -0.350 H11 A1BGN 41 
A1BGN H15 H16 H 0 1 N N N N N N -3.634  4.288 -20.099 6.450  1.198  1.493  H15 A1BGN 42 
A1BGN H14 H17 H 0 1 N N N N N N -4.574  4.748 -21.559 7.359  0.055  0.475  H14 A1BGN 43 
A1BGN H21 H18 H 0 1 N N N N N N -2.888  6.341 -20.648 7.428  2.249  -0.464 H21 A1BGN 44 
A1BGN H19 H20 H 0 1 N N N N N N -3.320  5.132 -18.049 3.258  2.421  -0.666 H19 A1BGN 45 
A1BGN H20 H21 H 0 1 N N N N N N -4.266  6.264 -17.025 4.167  1.277  -1.684 H20 A1BGN 46 
# 
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 
A1BGN C1  O1  SING N N 1  
A1BGN O1  C2  SING N N 2  
A1BGN C2  C3  DOUB Y N 3  
A1BGN C3  C4  SING Y N 4  
A1BGN C4  C5  SING N N 5  
A1BGN C5  O2  SING N N 6  
A1BGN O2  C6  SING N N 7  
A1BGN C6  C7  DOUB Y N 8  
A1BGN C7  C8  SING Y N 9  
A1BGN C8  C9  SING N N 10 
A1BGN C8  N1  DOUB Y N 11 
A1BGN N1  C10 SING Y N 12 
A1BGN C10 N2  DOUB Y N 13 
A1BGN N2  C11 SING Y N 14 
A1BGN C11 N3  DOUB Y N 15 
A1BGN N3  N4  SING Y N 16 
A1BGN C4  N5  DOUB Y N 17 
A1BGN N5  C12 SING Y N 18 
A1BGN C12 N6  SING N N 19 
A1BGN N6  C13 SING N N 20 
A1BGN C13 C14 SING N N 21 
A1BGN C14 N7  SING N N 22 
A1BGN N7  C15 SING N N 23 
A1BGN C15 C16 SING N N 24 
A1BGN C12 N8  DOUB Y N 25 
A1BGN C2  N8  SING Y N 26 
A1BGN C6  N4  SING Y N 27 
A1BGN N6  C16 SING N N 28 
A1BGN C10 N4  SING Y N 29 
A1BGN C5  H5  SING N N 30 
A1BGN C5  H6  SING N N 31 
A1BGN C7  H7  SING N N 32 
A1BGN C13 H13 SING N N 33 
A1BGN C13 H12 SING N N 34 
A1BGN C15 H18 SING N N 35 
A1BGN C15 H17 SING N N 36 
A1BGN C1  H3  SING N N 37 
A1BGN C1  H1  SING N N 38 
A1BGN C1  H2  SING N N 39 
A1BGN C3  H4  SING N N 40 
A1BGN C9  H9  SING N N 41 
A1BGN C9  H10 SING N N 42 
A1BGN C9  H8  SING N N 43 
A1BGN C11 H11 SING N N 44 
A1BGN C14 H15 SING N N 45 
A1BGN C14 H14 SING N N 46 
A1BGN N7  H21 SING N N 47 
A1BGN C16 H19 SING N N 48 
A1BGN C16 H20 SING N N 49 
# 
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 
A1BGN SMILES           ACDLabs              14.52   "COc1cc(nc(n1)N1CCNCC1)COc1cc(C)nc2ncnn12"                                                                                        
A1BGN InChI            InChI                1.06    "InChI=1S/C16H20N8O2/c1-11-7-14(24-15(20-11)18-10-19-24)26-9-12-8-13(25-2)22-16(21-12)23-5-3-17-4-6-23/h7-8,10,17H,3-6,9H2,1-2H3" 
A1BGN InChIKey         InChI                1.06    CGSRTOYWSPEOSW-UHFFFAOYSA-N                                                                                                       
A1BGN SMILES_CANONICAL CACTVS               3.385   "COc1cc(COc2cc(C)nc3ncnn23)nc(n1)N4CCNCC4"                                                                                        
A1BGN SMILES           CACTVS               3.385   "COc1cc(COc2cc(C)nc3ncnn23)nc(n1)N4CCNCC4"                                                                                        
A1BGN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(n2c(n1)ncn2)OCc3cc(nc(n3)N4CCNCC4)OC"                                                                                      
A1BGN SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(n2c(n1)ncn2)OCc3cc(nc(n3)N4CCNCC4)OC"                                                                                      
# 
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 
A1BGN "SYSTEMATIC NAME" ACDLabs              14.52   "(8S)-7-{[6-methoxy-2-(piperazin-1-yl)pyrimidin-4-yl]methoxy}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine" 
A1BGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-[(6-methoxy-2-piperazin-1-yl-pyrimidin-4-yl)methoxy]-5-methyl-[1,2,4]triazolo[1,5-a]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 
A1BGN "Create component" 2024-11-11 RCSB 
A1BGN "Initial release"  2025-02-26 RCSB 
# 
