data_A1BHB
# 
_chem_comp.id                                    A1BHB 
_chem_comp.name                                  "N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        293.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHB 
_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        7HP3 
_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 
A1BHB N1  N1  N 0 1 N N N N N N -8.357  4.781 -12.606 -0.681 0.401  -0.031 N1  A1BHB 1  
A1BHB N3  N2  N 0 1 Y N N N N N -9.040  4.469 -9.123  -3.993 -0.900 -0.041 N3  A1BHB 2  
A1BHB C4  C1  C 0 1 Y N N N N N -8.817  3.894 -10.323 -3.126 0.152  0.004  C4  A1BHB 3  
A1BHB C5  C2  C 0 1 N N N N N N -8.822  2.404 -10.462 -3.566 1.592  0.097  C5  A1BHB 4  
A1BHB C6  C3  C 0 1 N N N N N N -9.637  2.346 -8.149  -5.771 0.663  0.514  C6  A1BHB 5  
A1BHB C7  C4  C 0 1 N N N N N N -9.315  3.794 -7.861  -5.451 -0.748 0.003  C7  A1BHB 6  
A1BHB C8  C5  C 0 1 Y N N N N N -7.552  5.617 -14.761 1.759  0.555  -0.065 C8  A1BHB 7  
A1BHB C10 C6  C 0 1 Y N N N N N -5.524  5.845 -16.060 2.896  2.682  -0.082 C10 A1BHB 8  
A1BHB C13 C7  C 0 1 Y N N N N N -9.300  4.049 -18.214 5.479  -1.249 0.147  C13 A1BHB 9  
A1BHB C15 C8  C 0 1 Y N N N N N -9.566  4.652 -15.909 3.105  -1.500 0.055  C15 A1BHB 10 
A1BHB O1  O1  O 0 1 N N N N N N -8.695  6.948 -13.185 0.553  -1.442 -0.158 O1  A1BHB 11 
A1BHB C1  C9  C 0 1 N N N N N N -8.250  5.832 -13.454 0.509  -0.228 -0.088 C1  A1BHB 12 
A1BHB C2  C10 C 0 1 Y N N N N N -8.616  4.908 -11.235 -1.873 -0.346 -0.052 C2  A1BHB 13 
A1BHB C3  C11 C 0 1 Y N N N N N -8.724  6.103 -10.527 -1.974 -1.745 -0.137 C3  A1BHB 14 
A1BHB N2  N3  N 0 1 Y N N N N N -8.987  5.841 -9.253  -3.244 -2.071 -0.127 N2  A1BHB 15 
A1BHB N4  N4  N 0 1 N N N N N N -8.693  1.792 -9.141  -4.997 1.654  -0.247 N4  A1BHB 16 
A1BHB C9  C12 C 0 1 Y N N N N N -6.239  5.998 -14.859 1.720  1.940  -0.109 C9  A1BHB 17 
A1BHB C11 C13 C 0 1 Y N N N N N -6.131  5.335 -17.170 4.112  2.074  -0.012 C11 A1BHB 18 
A1BHB C12 C14 C 0 1 Y N N N N N -7.486  4.938 -17.124 4.201  0.670  0.035  C12 A1BHB 19 
A1BHB N5  N5  N 0 1 Y N N N N N -8.034  4.412 -18.268 5.387  0.058  0.103  N5  A1BHB 20 
A1BHB C14 C15 C 0 1 Y N N N N N -10.102 4.143 -17.060 4.349  -2.063 0.126  C14 A1BHB 21 
A1BHB C16 C16 C 0 1 Y N N N N N -8.214  5.068 -15.903 3.013  -0.099 0.008  C16 A1BHB 22 
A1BHB H1  H1  H 0 1 N N N N N N -8.245  3.861 -12.981 -0.716 1.368  0.029  H1  A1BHB 23 
A1BHB H3  H2  H 0 1 N N N N N N -9.766  2.082 -10.925 -3.415 1.957  1.113  H3  A1BHB 24 
A1BHB H4  H3  H 0 1 N N N N N N -7.978  2.092 -11.095 -2.991 2.198  -0.602 H4  A1BHB 25 
A1BHB H6  H4  H 0 1 N N N N N N -10.661 2.275 -8.545  -6.835 0.861  0.390  H6  A1BHB 26 
A1BHB H7  H5  H 0 1 N N N N N N -9.563  1.767 -7.217  -5.509 0.734  1.570  H7  A1BHB 27 
A1BHB H8  H6  H 0 1 N N N N N N -10.172 4.272 -7.364  -5.865 -0.880 -0.997 H8  A1BHB 28 
A1BHB H9  H7  H 0 1 N N N N N N -8.432  3.854 -7.208  -5.878 -1.489 0.679  H9  A1BHB 29 
A1BHB H11 H8  H 0 1 N N N N N N -4.484  6.134 -16.104 2.843  3.760  -0.119 H11 A1BHB 30 
A1BHB H13 H9  H 0 1 N N N N N N -9.751  3.654 -19.112 6.456  -1.706 0.203  H13 A1BHB 31 
A1BHB H15 H10 H 0 1 N N N N N N -10.168 4.735 -15.016 2.218  -2.115 0.036  H15 A1BHB 32 
A1BHB H2  H11 H 0 1 N N N N N N -8.611  7.090 -10.950 -1.145 -2.436 -0.196 H2  A1BHB 33 
A1BHB H5  H12 H 0 1 N N N N N N -8.863  0.810 -9.227  -5.363 2.584  -0.106 H5  A1BHB 34 
A1BHB H10 H14 H 0 1 N N N N N N -5.745  6.423 -13.998 0.768  2.447  -0.166 H10 A1BHB 35 
A1BHB H12 H15 H 0 1 N N N N N N -5.573  5.234 -18.089 5.012  2.671  0.007  H12 A1BHB 36 
A1BHB H14 H16 H 0 1 N N N N N N -11.131 3.816 -17.084 4.455  -3.137 0.163  H14 A1BHB 37 
# 
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 
A1BHB O1  C1  DOUB N N 1  
A1BHB C1  N1  SING N N 2  
A1BHB N1  C2  SING N N 3  
A1BHB C2  C3  SING Y N 4  
A1BHB C3  N2  DOUB Y N 5  
A1BHB N2  N3  SING Y N 6  
A1BHB N3  C4  SING Y N 7  
A1BHB C4  C5  SING N N 8  
A1BHB C5  N4  SING N N 9  
A1BHB N4  C6  SING N N 10 
A1BHB C6  C7  SING N N 11 
A1BHB C1  C8  SING N N 12 
A1BHB C8  C9  DOUB Y N 13 
A1BHB C9  C10 SING Y N 14 
A1BHB C10 C11 DOUB Y N 15 
A1BHB C11 C12 SING Y N 16 
A1BHB C12 N5  DOUB Y N 17 
A1BHB N5  C13 SING Y N 18 
A1BHB C13 C14 DOUB Y N 19 
A1BHB C14 C15 SING Y N 20 
A1BHB C15 C16 DOUB Y N 21 
A1BHB C2  C4  DOUB Y N 22 
A1BHB C8  C16 SING Y N 23 
A1BHB N3  C7  SING N N 24 
A1BHB C12 C16 SING Y N 25 
A1BHB N1  H1  SING N N 26 
A1BHB C5  H3  SING N N 27 
A1BHB C5  H4  SING N N 28 
A1BHB C6  H6  SING N N 29 
A1BHB C6  H7  SING N N 30 
A1BHB C7  H8  SING N N 31 
A1BHB C7  H9  SING N N 32 
A1BHB C10 H11 SING N N 33 
A1BHB C13 H13 SING N N 34 
A1BHB C15 H15 SING N N 35 
A1BHB C3  H2  SING N N 36 
A1BHB N4  H5  SING N N 37 
A1BHB C9  H10 SING N N 38 
A1BHB C11 H12 SING N N 39 
A1BHB C14 H14 SING N N 40 
# 
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 
A1BHB SMILES           ACDLabs              14.52   "O=C(Nc1cnn2CCNCc12)c1cccc2ncccc21"                                                                                      
A1BHB InChI            InChI                1.06    "InChI=1S/C16H15N5O/c22-16(12-3-1-5-13-11(12)4-2-6-18-13)20-14-9-19-21-8-7-17-10-15(14)21/h1-6,9,17H,7-8,10H2,(H,20,22)" 
A1BHB InChIKey         InChI                1.06    ALEBBVRGFLOKSV-UHFFFAOYSA-N                                                                                              
A1BHB SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1cnn2CCNCc12)c3cccc4ncccc34"                                                                                      
A1BHB SMILES           CACTVS               3.385   "O=C(Nc1cnn2CCNCc12)c3cccc4ncccc34"                                                                                      
A1BHB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2cccnc2c1)C(=O)Nc3cnn4c3CNCC4"                                                                                    
A1BHB SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2cccnc2c1)C(=O)Nc3cnn4c3CNCC4"                                                                                    
# 
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 
A1BHB "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide" 
A1BHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)quinoline-5-carboxamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BHB "Create component" 2024-11-11 RCSB 
A1BHB "Initial release"  2025-05-28 RCSB 
# 
