data_A1BPI
# 
_chem_comp.id                                    A1BPI 
_chem_comp.name                                  "(3S)-1-[(2-methyl-2H-indazol-4-yl)acetyl]pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        286.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPI 
_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        7HVK 
_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 
A1BPI N1  N1  N 0 1 N N N N N N 11.750 14.840 22.251 1.746  -0.061 0.316  N1  A1BPI 1  
A1BPI N3  N2  N 0 1 Y N N N N N 9.594  9.455  24.060 -4.738 -0.719 -0.512 N3  A1BPI 2  
A1BPI C4  C1  C 0 1 N N N N N N 9.684  14.272 23.432 -0.477 0.644  1.143  C4  A1BPI 3  
A1BPI C5  C2  C 0 1 N N N N N N 11.175 14.555 23.438 0.479  0.299  0.030  C5  A1BPI 4  
A1BPI C6  C3  C 0 1 N N N N N N 13.166 15.241 22.146 2.326  -0.159 1.668  C6  A1BPI 5  
A1BPI C7  C4  C 0 1 N N N N N N 13.289 15.711 20.699 3.852  0.010  1.457  C7  A1BPI 6  
A1BPI C8  C5  C 0 1 N N S N N N 12.227 14.885 19.954 4.066  -0.743 0.117  C8  A1BPI 7  
A1BPI C10 C6  C 0 1 N N N N N N 11.067 14.871 20.952 2.775  -0.428 -0.667 C10 A1BPI 8  
A1BPI C13 C7  C 0 1 Y N N N N N 8.281  10.852 25.685 -4.310 1.766  -0.533 C13 A1BPI 9  
A1BPI O1  O1  O 0 1 N N N N N N 11.171 16.454 18.469 5.151  0.296  -1.703 O1  A1BPI 10 
A1BPI C9  C8  C 0 1 N N N N N N 11.832 15.418 18.586 5.275  -0.208 -0.607 C9  A1BPI 11 
A1BPI N2  N3  N 0 1 N N N N N N 12.193 14.676 17.551 6.493  -0.291 -0.037 N2  A1BPI 12 
A1BPI O   O2  O 0 1 N N N N N N 11.810 14.564 24.481 0.108  0.345  -1.124 O   A1BPI 13 
A1BPI C3  C9  C 0 1 Y N N N N N 9.294  13.068 24.263 -1.817 1.009  0.559  C3  A1BPI 14 
A1BPI C11 C10 C 0 1 Y N N N N N 8.478  13.233 25.381 -2.130 2.308  0.327  C11 A1BPI 15 
A1BPI C12 C11 C 0 1 Y N N N N N 7.967  12.144 26.075 -3.362 2.682  -0.214 C12 A1BPI 16 
A1BPI C14 C12 C 0 1 Y N N N N N 9.132  10.645 24.586 -4.055 0.394  -0.318 C14 A1BPI 17 
A1BPI C2  C13 C 0 1 Y N N N N N 9.637  11.755 23.876 -2.756 0.002  0.251  C2  A1BPI 18 
A1BPI C1  C14 C 0 1 Y N N N N N 10.449 11.187 22.861 -2.775 -1.377 0.353  C1  A1BPI 19 
A1BPI N   N4  N 0 1 Y N N N N N 10.390 9.859  23.026 -3.959 -1.807 -0.103 N   A1BPI 20 
A1BPI C   C15 C 0 1 N N N N N N 11.177 8.874  22.282 -4.377 -3.210 -0.164 C   A1BPI 21 
A1BPI H6  H1  H 0 1 N N N N N N 9.367  14.095 22.393 -0.590 -0.216 1.804  H6  A1BPI 22 
A1BPI H5  H2  H 0 1 N N N N N N 9.161  15.154 23.830 -0.084 1.488  1.709  H5  A1BPI 23 
A1BPI H7  H3  H 0 1 N N N N N N 13.398 16.057 22.847 1.941  0.637  2.305  H7  A1BPI 24 
A1BPI H8  H4  H 0 1 N N N N N N 13.833 14.388 22.342 2.109  -1.134 2.104  H8  A1BPI 25 
A1BPI H9  H5  H 0 1 N N N N N N 13.077 16.787 20.617 4.119  1.062  1.361  H9  A1BPI 26 
A1BPI H10 H6  H 0 1 N N N N N N 14.295 15.504 20.304 4.412  -0.462 2.264  H10 A1BPI 27 
A1BPI H   H7  H 0 1 N N N N N N 12.602 13.858 19.838 4.164  -1.815 0.289  H   A1BPI 28 
A1BPI H13 H8  H 0 1 N N N N N N 10.448 15.775 20.852 2.457  -1.307 -1.227 H13 A1BPI 29 
A1BPI H14 H9  H 0 1 N N N N N N 10.438 13.979 20.815 2.950  0.405  -1.349 H14 A1BPI 30 
A1BPI H17 H10 H 0 1 N N N N N N 7.874  10.009 26.223 -5.255 2.084  -0.949 H17 A1BPI 31 
A1BPI H12 H11 H 0 1 N N N N N N 11.930 14.947 16.625 6.593  -0.695 0.839  H12 A1BPI 32 
A1BPI H11 H12 H 0 1 N N N N N N 12.729 13.844 17.695 7.271  0.053  -0.504 H11 A1BPI 33 
A1BPI H15 H13 H 0 1 N N N N N N 8.237  14.231 25.715 -1.406 3.074  0.566  H15 A1BPI 34 
A1BPI H16 H14 H 0 1 N N N N N N 7.320  12.305 26.925 -3.566 3.729  -0.381 H16 A1BPI 35 
A1BPI H4  H15 H 0 1 N N N N N N 11.005 11.720 22.104 -1.977 -1.997 0.733  H4  A1BPI 36 
A1BPI H2  H16 H 0 1 N N N N N N 10.998 7.871  22.698 -4.872 -3.483 0.768  H2  A1BPI 37 
A1BPI H1  H17 H 0 1 N N N N N N 10.879 8.890  21.223 -5.067 -3.348 -0.996 H1  A1BPI 38 
A1BPI H3  H18 H 0 1 N N N N N N 12.246 9.120  22.366 -3.502 -3.844 -0.309 H3  A1BPI 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 
A1BPI C   N   SING N N 1  
A1BPI N   C1  SING Y N 2  
A1BPI C1  C2  DOUB Y N 3  
A1BPI C2  C3  SING Y N 4  
A1BPI C3  C4  SING N N 5  
A1BPI C4  C5  SING N N 6  
A1BPI O   C5  DOUB N N 7  
A1BPI C5  N1  SING N N 8  
A1BPI N1  C6  SING N N 9  
A1BPI C6  C7  SING N N 10 
A1BPI C7  C8  SING N N 11 
A1BPI C8  C9  SING N N 12 
A1BPI N2  C9  SING N N 13 
A1BPI C9  O1  DOUB N N 14 
A1BPI C10 C8  SING N N 15 
A1BPI N1  C10 SING N N 16 
A1BPI C11 C3  DOUB Y N 17 
A1BPI C12 C11 SING Y N 18 
A1BPI C13 C12 DOUB Y N 19 
A1BPI C14 C13 SING Y N 20 
A1BPI C2  C14 SING Y N 21 
A1BPI N3  C14 DOUB Y N 22 
A1BPI N   N3  SING Y N 23 
A1BPI C4  H6  SING N N 24 
A1BPI C4  H5  SING N N 25 
A1BPI C6  H7  SING N N 26 
A1BPI C6  H8  SING N N 27 
A1BPI C7  H9  SING N N 28 
A1BPI C7  H10 SING N N 29 
A1BPI C8  H   SING N N 30 
A1BPI C10 H13 SING N N 31 
A1BPI C10 H14 SING N N 32 
A1BPI C13 H17 SING N N 33 
A1BPI N2  H12 SING N N 34 
A1BPI N2  H11 SING N N 35 
A1BPI C11 H15 SING N N 36 
A1BPI C12 H16 SING N N 37 
A1BPI C1  H4  SING N N 38 
A1BPI C   H2  SING N N 39 
A1BPI C   H1  SING N N 40 
A1BPI C   H3  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 
A1BPI SMILES           ACDLabs              14.52   "NC(=O)C1CCN(C1)C(=O)Cc1cccc2nn(C)cc12"                                                                                          
A1BPI InChI            InChI                1.06    "InChI=1S/C15H18N4O2/c1-18-9-12-10(3-2-4-13(12)17-18)7-14(20)19-6-5-11(8-19)15(16)21/h2-4,9,11H,5-8H2,1H3,(H2,16,21)/t11-/m0/s1" 
A1BPI InChIKey         InChI                1.06    BRQFGLOHPDECRA-NSHDSACASA-N                                                                                                      
A1BPI SMILES_CANONICAL CACTVS               3.385   "Cn1cc2c(CC(=O)N3CC[C@@H](C3)C(N)=O)cccc2n1"                                                                                     
A1BPI SMILES           CACTVS               3.385   "Cn1cc2c(CC(=O)N3CC[CH](C3)C(N)=O)cccc2n1"                                                                                       
A1BPI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(cccc2n1)CC(=O)N3CC[C@@H](C3)C(=O)N"                                                                                     
A1BPI SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(cccc2n1)CC(=O)N3CCC(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 
A1BPI "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methyl-2H-indazol-4-yl)acetyl]pyrrolidine-3-carboxamide"    
A1BPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylindazol-4-yl)ethanoyl]pyrrolidine-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 
A1BPI "Create component" 2025-01-13 RCSB 
A1BPI "Initial release"  2025-02-26 RCSB 
# 
