data_A1BB5
# 
_chem_comp.id                                    A1BB5 
_chem_comp.name                                  "(2P)-2-[(6aS,11R)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-2-yl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        283.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB5 
_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        9DU0 
_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 
A1BB5 N1  N1  N 0 1 Y N N N N N 39.906 -10.464 -9.638  0.123  -2.313 0.103  N1  A1BB5 1  
A1BB5 N3  N2  N 0 1 N N N N N N 41.536 -9.062  -8.673  -2.227 -2.414 0.006  N3  A1BB5 2  
A1BB5 C4  C1  C 0 1 Y N N N N N 37.556 -10.686 -15.180 3.951  2.311  -0.163 C4  A1BB5 3  
A1BB5 C5  C2  C 0 1 Y N N N N N 38.364 -10.179 -14.177 2.719  1.689  -0.163 C5  A1BB5 4  
A1BB5 C6  C3  C 0 1 Y N N N N N 38.282 -10.704 -12.863 2.639  0.305  -0.031 C6  A1BB5 5  
A1BB5 C7  C4  C 0 1 Y N N N N N 39.166 -10.197 -11.782 1.317  -0.368 -0.031 C7  A1BB5 6  
A1BB5 C8  C5  C 0 1 Y N N N N N 40.028 -9.112  -11.981 0.148  0.385  -0.165 C8  A1BB5 7  
A1BB5 C10 C6  C 0 1 Y N N N N N 40.746 -9.447  -9.747  -1.035 -1.686 -0.016 C10 A1BB5 8  
A1BB5 C13 C7  C 0 1 N N N N N N 42.773 -5.750  -9.962  -4.692 0.451  -0.133 C13 A1BB5 9  
A1BB5 C15 C8  C 0 1 N N N N N N 42.579 -7.489  -12.232 -2.170 1.759  0.264  C15 A1BB5 10 
A1BB5 O   O1  O 0 1 N N N N N N 37.260 -12.303 -11.374 3.742  -1.798 0.232  O   A1BB5 11 
A1BB5 C1  C9  C 0 1 Y N N N N N 37.375 -11.758 -12.598 3.810  -0.448 0.102  C1  A1BB5 12 
A1BB5 C2  C10 C 0 1 Y N N N N N 36.565 -12.254 -13.606 5.041  0.190  0.101  C2  A1BB5 13 
A1BB5 C3  C11 C 0 1 Y N N N N N 36.662 -11.716 -14.889 5.108  1.564  -0.031 C3  A1BB5 14 
A1BB5 C9  C12 C 0 1 Y N N N N N 40.858 -8.715  -10.935 -1.066 -0.294 -0.160 C9  A1BB5 15 
A1BB5 N2  N3  N 0 1 Y N N N N N 39.160 -10.820 -10.616 1.244  -1.687 0.096  N2  A1BB5 16 
A1BB5 C11 C13 C 0 1 N N N N N N 41.869 -7.631  -8.569  -3.463 -1.717 -0.391 C11 A1BB5 17 
A1BB5 C12 C14 C 0 1 N N S N N N 42.536 -7.257  -9.887  -3.415 -0.314 0.225  C12 A1BB5 18 
A1BB5 N4  N4  N 0 1 N N N N N N 43.655 -5.515  -11.115 -4.615 1.806  0.432  N4  A1BB5 19 
A1BB5 C14 C15 C 0 1 N N N N N N 43.058 -6.030  -12.365 -3.446 2.529  -0.087 C14 A1BB5 20 
A1BB5 N5  N5  N 0 1 N N N N N N 41.723 -7.617  -11.046 -2.253 0.407  -0.303 N5  A1BB5 21 
A1BB5 H1  H1  H 0 1 N N N N N N 41.055 -9.322  -7.836  -2.241 -3.346 0.273  H1  A1BB5 22 
A1BB5 H2  H2  H 0 1 N N N N N N 37.618 -10.286 -16.182 4.012  3.384  -0.270 H2  A1BB5 23 
A1BB5 H3  H3  H 0 1 N N N N N N 39.059 -9.382  -14.396 1.817  2.275  -0.266 H3  A1BB5 24 
A1BB5 H4  H4  H 0 1 N N N N N N 40.049 -8.593  -12.928 0.186  1.460  -0.268 H4  A1BB5 25 
A1BB5 H5  H5  H 0 1 N N N N N N 43.255 -5.396  -9.039  -4.787 0.513  -1.217 H5  A1BB5 26 
A1BB5 H6  H6  H 0 1 N N N N N N 41.818 -5.223  -10.102 -5.556 -0.069 0.280  H6  A1BB5 27 
A1BB5 H7  H7  H 0 1 N N N N N N 42.008 -7.770  -13.129 -1.306 2.276  -0.152 H7  A1BB5 28 
A1BB5 H8  H8  H 0 1 N N N N N N 43.450 -8.153  -12.129 -2.069 1.694  1.348  H8  A1BB5 29 
A1BB5 H9  H9  H 0 1 N N N N N N 37.866 -11.877 -10.779 3.767  -2.275 -0.609 H9  A1BB5 30 
A1BB5 H10 H10 H 0 1 N N N N N N 35.865 -13.050 -13.400 5.947  -0.388 0.204  H10 A1BB5 31 
A1BB5 H11 H11 H 0 1 N N N N N N 36.031 -12.105 -15.674 6.069  2.057  -0.032 H11 A1BB5 32 
A1BB5 H12 H12 H 0 1 N N N N N N 42.559 -7.459  -7.730  -3.515 -1.643 -1.477 H12 A1BB5 33 
A1BB5 H13 H13 H 0 1 N N N N N N 40.956 -7.036  -8.421  -4.331 -2.258 -0.014 H13 A1BB5 34 
A1BB5 H14 H14 H 0 1 N N N N N N 43.508 -7.769  -9.947  -3.332 -0.395 1.309  H14 A1BB5 35 
A1BB5 H15 H15 H 0 1 N N N N N N 44.527 -5.977  -10.957 -4.605 1.777  1.440  H15 A1BB5 36 
A1BB5 H17 H17 H 0 1 N N N N N N 43.812 -5.978  -13.164 -3.406 3.522  0.361  H17 A1BB5 37 
A1BB5 H18 H18 H 0 1 N N N N N N 42.197 -5.399  -12.631 -3.528 2.623  -1.170 H18 A1BB5 38 
# 
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 
A1BB5 C4  C3  DOUB Y N 1  
A1BB5 C4  C5  SING Y N 2  
A1BB5 C3  C2  SING Y N 3  
A1BB5 C5  C6  DOUB Y N 4  
A1BB5 C2  C1  DOUB Y N 5  
A1BB5 C6  C1  SING Y N 6  
A1BB5 C6  C7  SING N N 7  
A1BB5 C1  O   SING N N 8  
A1BB5 C14 C15 SING N N 9  
A1BB5 C14 N4  SING N N 10 
A1BB5 C15 N5  SING N N 11 
A1BB5 C8  C7  DOUB Y N 12 
A1BB5 C8  C9  SING Y N 13 
A1BB5 C7  N2  SING Y N 14 
A1BB5 N4  C13 SING N N 15 
A1BB5 N5  C9  SING N N 16 
A1BB5 N5  C12 SING N N 17 
A1BB5 C9  C10 DOUB Y N 18 
A1BB5 N2  N1  DOUB Y N 19 
A1BB5 C13 C12 SING N N 20 
A1BB5 C12 C11 SING N N 21 
A1BB5 C10 N1  SING Y N 22 
A1BB5 C10 N3  SING N N 23 
A1BB5 N3  C11 SING N N 24 
A1BB5 N3  H1  SING N N 25 
A1BB5 C4  H2  SING N N 26 
A1BB5 C5  H3  SING N N 27 
A1BB5 C8  H4  SING N N 28 
A1BB5 C13 H5  SING N N 29 
A1BB5 C13 H6  SING N N 30 
A1BB5 C15 H7  SING N N 31 
A1BB5 C15 H8  SING N N 32 
A1BB5 O   H9  SING N N 33 
A1BB5 C2  H10 SING N N 34 
A1BB5 C3  H11 SING N N 35 
A1BB5 C11 H12 SING N N 36 
A1BB5 C11 H13 SING N N 37 
A1BB5 C12 H14 SING N N 38 
A1BB5 N4  H15 SING N N 39 
A1BB5 C14 H17 SING N N 40 
A1BB5 C14 H18 SING N N 41 
# 
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 
A1BB5 SMILES           ACDLabs              14.52 "Oc1ccccc1c1cc2c(NCC3CNCCN32)nn1"                                                                                                       
A1BB5 InChI            InChI                1.06  "InChI=1S/C15H17N5O/c21-14-4-2-1-3-11(14)12-7-13-15(19-18-12)17-9-10-8-16-5-6-20(10)13/h1-4,7,10,16,21H,5-6,8-9H2,(H,17,19)/t10-/m0/s1" 
A1BB5 InChIKey         InChI                1.06  ITVIJNLODUWYKZ-JTQLQIEISA-N                                                                                                             
A1BB5 SMILES_CANONICAL CACTVS               3.385 "Oc1ccccc1c2cc3N4CCNC[C@H]4CNc3nn2"                                                                                                     
A1BB5 SMILES           CACTVS               3.385 "Oc1ccccc1c2cc3N4CCNC[CH]4CNc3nn2"                                                                                                      
A1BB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2cc3c(nn2)NC[C@H]4N3CCNC4)O"                                                                                               
A1BB5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)c2cc3c(nn2)NCC4N3CCNC4)O"                                                                                                   
# 
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 
A1BB5 "SYSTEMATIC NAME" ACDLabs              14.52 "(2P)-2-[(6aS,11R)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-2-yl]phenol" 
A1BB5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(10~{S})-1,5,6,8,12-pentazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-4-yl]phenol"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BB5 "Create component" 2024-10-03 RCSB 
A1BB5 "Initial release"  2025-10-01 RCSB 
# 
