data_A1BSS
# 
_chem_comp.id                                    A1BSS 
_chem_comp.name                                  "(3S)-1-[(4S)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        277.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSS 
_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        7HUV 
_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 
A1BSS N1  N1  N 0 1 N N N N N N 10.105 14.070 22.410 0.953  -0.059 -0.593 N1  A1BSS 1  
A1BSS N3  N2  N 0 1 Y N N N N N 7.678  9.999  25.783 -4.766 -0.924 0.243  N3  A1BSS 2  
A1BSS C4  C1  C 0 1 N N N N N N 11.140 14.780 23.180 1.097  1.120  -1.458 C4  A1BSS 3  
A1BSS C5  C2  C 0 1 N N N N N N 9.382  13.026 22.858 -0.255 -0.416 -0.114 C5  A1BSS 4  
A1BSS C6  C3  C 0 1 N N R N N N 9.967  12.199 23.993 -1.456 0.455  -0.375 C6  A1BSS 5  
A1BSS C7  C4  C 0 1 N N N N N N 10.910 11.127 23.356 -1.529 1.564  0.685  C7  A1BSS 6  
A1BSS C8  C5  C 0 1 N N N N N N 10.790 9.749  23.972 -2.882 2.278  0.596  C8  A1BSS 7  
A1BSS C10 C6  C 0 1 Y N N N N N 7.852  12.123 25.700 -2.944 -1.662 -0.754 C10 A1BSS 8  
A1BSS O1  O1  O 0 1 N N N N N N 8.374  12.655 22.283 -0.375 -1.439 0.526  O1  A1BSS 9  
A1BSS C3  C7  C 0 1 N N N N N N 12.474 14.763 22.446 2.167  2.041  -0.863 C3  A1BSS 10 
A1BSS C2  C8  C 0 1 N N N N N N 12.304 15.229 20.996 3.460  1.249  -0.661 C2  A1BSS 11 
A1BSS C12 C9  C 0 1 N N N N N N 9.922  14.561 21.042 2.151  -0.844 -0.265 C12 A1BSS 12 
A1BSS C1  C10 C 0 1 N N S N N N 11.232 14.403 20.273 3.210  0.102  0.321  C1  A1BSS 13 
A1BSS C   C11 C 0 1 N N N N N N 11.031 14.873 18.844 4.492  -0.657 0.545  C   A1BSS 14 
A1BSS O   O2  O 0 1 N N N N N N 10.643 16.022 18.599 4.554  -1.837 0.270  O   A1BSS 15 
A1BSS N   N3  N 0 1 N N N N N N 11.281 13.976 17.904 5.570  -0.026 1.050  N   A1BSS 16 
A1BSS C11 C12 C 0 1 Y N N N N N 8.859  11.615 24.851 -2.710 -0.378 -0.277 C11 A1BSS 17 
A1BSS N4  N4  N 0 1 Y N N N N N 7.138  11.155 26.270 -4.176 -1.993 -0.451 N4  A1BSS 18 
A1BSS C9  C13 C 0 1 Y N N N N N 8.687  10.260 24.947 -3.854 0.055  0.337  C9  A1BSS 19 
A1BSS N2  N5  N 0 1 N N N N N N 9.399  9.413  24.237 -3.952 1.318  0.925  N2  A1BSS 20 
A1BSS H2  H1  H 0 1 N N N N N N 7.361  9.081  26.020 -5.672 -0.896 0.588  H2  A1BSS 21 
A1BSS H10 H2  H 0 1 N N N N N N 11.261 14.290 24.157 1.399  0.805  -2.457 H10 A1BSS 22 
A1BSS H9  H3  H 0 1 N N N N N N 10.825 15.823 23.329 0.146  1.650  -1.515 H9  A1BSS 23 
A1BSS H1  H4  H 0 1 N N N N N N 10.582 12.859 24.622 -1.378 0.900  -1.366 H1  A1BSS 24 
A1BSS H12 H5  H 0 1 N N N N N N 10.669 11.048 22.286 -1.414 1.126  1.677  H12 A1BSS 25 
A1BSS H11 H6  H 0 1 N N N N N N 11.949 11.468 23.474 -0.727 2.282  0.513  H11 A1BSS 26 
A1BSS H14 H7  H 0 1 N N N N N N 11.213 9.007  23.278 -2.904 3.107  1.303  H14 A1BSS 27 
A1BSS H13 H8  H 0 1 N N N N N N 11.351 9.728  24.918 -3.029 2.656  -0.416 H13 A1BSS 28 
A1BSS H16 H9  H 0 1 N N N N N N 7.681  13.176 25.868 -2.235 -2.278 -1.288 H16 A1BSS 29 
A1BSS H8  H10 H 0 1 N N N N N N 12.875 13.739 22.451 2.351  2.872  -1.545 H8  A1BSS 30 
A1BSS H7  H11 H 0 1 N N N N N N 13.177 15.435 22.960 1.822  2.427  0.096  H7  A1BSS 31 
A1BSS H6  H12 H 0 1 N N N N N N 13.262 15.116 20.467 3.791  0.843  -1.617 H6  A1BSS 32 
A1BSS H5  H13 H 0 1 N N N N N N 12.006 16.288 20.991 4.231  1.908  -0.261 H5  A1BSS 33 
A1BSS H18 H14 H 0 1 N N N N N N 9.131  13.980 20.545 1.897  -1.609 0.469  H18 A1BSS 34 
A1BSS H17 H15 H 0 1 N N N N N N 9.636  15.623 21.067 2.537  -1.317 -1.168 H17 A1BSS 35 
A1BSS H   H16 H 0 1 N N N N N N 11.529 13.344 20.273 2.856  0.506  1.270  H   A1BSS 36 
A1BSS H3  H17 H 0 1 N N N N N N 11.158 14.214 16.941 5.521  0.918  1.270  H3  A1BSS 37 
A1BSS H4  H18 H 0 1 N N N N N N 11.593 13.060 18.157 6.396  -0.515 1.194  H4  A1BSS 38 
A1BSS H15 H19 H 0 1 N N N N N N 8.944  9.309  23.353 -4.683 1.550  1.518  H15 A1BSS 39 
# 
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 
A1BSS N   C   SING N N 1  
A1BSS O   C   DOUB N N 2  
A1BSS C   C1  SING N N 3  
A1BSS C1  C2  SING N N 4  
A1BSS C2  C3  SING N N 5  
A1BSS C3  C4  SING N N 6  
A1BSS C4  N1  SING N N 7  
A1BSS N1  C5  SING N N 8  
A1BSS C5  O1  DOUB N N 9  
A1BSS C6  C5  SING N N 10 
A1BSS C6  C7  SING N N 11 
A1BSS C7  C8  SING N N 12 
A1BSS C8  N2  SING N N 13 
A1BSS N2  C9  SING N N 14 
A1BSS C9  N3  SING Y N 15 
A1BSS N3  N4  SING Y N 16 
A1BSS N4  C10 DOUB Y N 17 
A1BSS C10 C11 SING Y N 18 
A1BSS C9  C11 DOUB Y N 19 
A1BSS C11 C6  SING N N 20 
A1BSS C12 N1  SING N N 21 
A1BSS C1  C12 SING N N 22 
A1BSS N3  H2  SING N N 23 
A1BSS C4  H10 SING N N 24 
A1BSS C4  H9  SING N N 25 
A1BSS C6  H1  SING N N 26 
A1BSS C7  H12 SING N N 27 
A1BSS C7  H11 SING N N 28 
A1BSS C8  H14 SING N N 29 
A1BSS C8  H13 SING N N 30 
A1BSS C10 H16 SING N N 31 
A1BSS C3  H8  SING N N 32 
A1BSS C3  H7  SING N N 33 
A1BSS C2  H6  SING N N 34 
A1BSS C2  H5  SING N N 35 
A1BSS C12 H18 SING N N 36 
A1BSS C12 H17 SING N N 37 
A1BSS C1  H   SING N N 38 
A1BSS N   H3  SING N N 39 
A1BSS N   H4  SING N N 40 
A1BSS N2  H15 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 
A1BSS SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1CCNc2[NH]ncc21"                                                                                               
A1BSS InChI            InChI                1.06    "InChI=1S/C13H19N5O2/c14-11(19)8-2-1-5-18(7-8)13(20)9-3-4-15-12-10(9)6-16-17-12/h6,8-9H,1-5,7H2,(H2,14,19)(H2,15,16,17)/t8-,9-/m0/s1" 
A1BSS InChIKey         InChI                1.06    DUAFBFAQMMCFPO-IUCAKERBSA-N                                                                                                           
A1BSS SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCNc3[nH]ncc23"                                                                                      
A1BSS SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCNc3[nH]ncc23"                                                                                         
A1BSS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c2c([nH]n1)NCC[C@H]2C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                    
A1BSS SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c2c([nH]n1)NCCC2C(=O)N3CCCC(C3)C(=O)N"                                                                                             
# 
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 
A1BSS "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4S)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidine-3-carboxamide"             
A1BSS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(4~{R})-4,5,6,7-tetrahydro-1~{H}-pyrazolo[3,4-b]pyridin-4-yl]carbonyl]piperidine-3-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 
A1BSS "Create component" 2025-01-15 RCSB 
A1BSS "Initial release"  2025-02-26 RCSB 
# 
