data_A1BST
# 
_chem_comp.id                                    A1BST 
_chem_comp.name                                  "(3S)-1-[(2-aminopyridin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2025-01-15 
_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                        262.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BST 
_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        7HUS 
_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 
A1BST N1  N1  N 0 1 N N N N N N 10.351 14.313 22.259 1.097  0.533  -0.456 N1  A1BST 1  
A1BST N3  N2  N 0 1 N N N N N N 7.694  8.941  26.089 -5.476 -0.791 -1.556 N3  A1BST 2  
A1BST C4  C1  C 0 1 N N N N N N 11.373 15.054 23.018 1.457  1.951  -0.592 C4  A1BST 3  
A1BST C5  C2  C 0 1 N N N N N N 9.674  13.230 22.694 -0.176 0.169  -0.203 C5  A1BST 4  
A1BST C6  C3  C 0 1 N N N N N N 10.148 12.628 24.003 -1.246 1.221  -0.058 C6  A1BST 5  
A1BST C7  C4  C 0 1 Y N N N N N 9.781  11.168 24.119 -2.569 0.556  0.220  C7  A1BST 6  
A1BST C8  C5  C 0 1 Y N N N N N 10.373 10.214 23.308 -2.977 0.300  1.522  C8  A1BST 7  
A1BST C10 C6  C 0 1 Y N N N N N 8.568  9.391  25.177 -4.623 -0.420 -0.523 C10 A1BST 8  
A1BST O1  O1  O 0 1 N N N N N N 8.753  12.732 22.051 -0.461 -1.005 -0.093 O1  A1BST 9  
A1BST C3  C7  C 0 1 N N N N N N 12.735 14.948 22.332 2.609  2.261  0.368  C3  A1BST 10 
A1BST C2  C8  C 0 1 N N N N N N 12.639 15.338 20.852 3.763  1.291  0.104  C2  A1BST 11 
A1BST C12 C9  C 0 1 N N N N N N 10.217 14.779 20.878 2.149  -0.481 -0.607 C12 A1BST 12 
A1BST C1  C10 C 0 1 N N S N N N 11.535 14.546 20.132 3.295  -0.143 0.359  C1  A1BST 13 
A1BST C   C11 C 0 1 N N N N N N 11.342 15.004 18.697 4.441  -1.094 0.130  C   A1BST 14 
A1BST O   O2  O 0 1 N N N N N N 10.915 16.131 18.445 5.526  -0.668 -0.205 O   A1BST 15 
A1BST N   N3  N 0 1 N N N N N N 11.590 14.104 17.754 4.260  -2.420 0.297  N   A1BST 16 
A1BST C11 C12 C 0 1 Y N N N N N 8.861  10.751 25.075 -3.409 0.192  -0.818 C11 A1BST 17 
A1BST N2  N4  N 0 1 Y N N N N N 9.149  8.463  24.377 -4.973 -0.652 0.733  N2  A1BST 18 
A1BST C9  C13 C 0 1 Y N N N N N 10.035 8.892  23.470 -4.195 -0.310 1.742  C9  A1BST 19 
A1BST H13 H1  H 0 1 N N N N N N 7.619  7.946  26.017 -5.224 -0.624 -2.477 H13 A1BST 20 
A1BST H14 H2  H 0 1 N N N N N N 8.013  9.185  27.005 -6.324 -1.218 -1.355 H14 A1BST 21 
A1BST H7  H3  H 0 1 N N N N N N 11.445 14.634 24.032 1.771  2.151  -1.617 H7  A1BST 22 
A1BST H8  H4  H 0 1 N N N N N N 11.081 16.113 23.080 0.596  2.572  -0.346 H8  A1BST 23 
A1BST H10 H5  H 0 1 N N N N N N 11.242 12.725 24.063 -0.993 1.885  0.769  H10 A1BST 24 
A1BST H9  H6  H 0 1 N N N N N N 9.685  13.178 24.835 -1.315 1.798  -0.979 H9  A1BST 25 
A1BST H11 H7  H 0 1 N N N N N N 11.092 10.506 22.557 -2.346 0.576  2.355  H11 A1BST 26 
A1BST H6  H8  H 0 1 N N N N N N 13.096 13.912 22.408 2.950  3.284  0.208  H6  A1BST 27 
A1BST H5  H9  H 0 1 N N N N N N 13.444 15.621 22.836 2.266  2.148  1.396  H5  A1BST 28 
A1BST H4  H10 H 0 1 N N N N N N 13.603 15.131 20.364 4.089  1.388  -0.932 H4  A1BST 29 
A1BST H3  H11 H 0 1 N N N N N N 12.414 16.412 20.779 4.594  1.526  0.769  H3  A1BST 30 
A1BST H17 H12 H 0 1 N N N N N N 9.410  14.222 20.380 1.746  -1.465 -0.368 H17 A1BST 31 
A1BST H16 H13 H 0 1 N N N N N N 9.978  15.853 20.875 2.516  -0.476 -1.633 H16 A1BST 32 
A1BST H   H14 H 0 1 N N N N N N 11.783 13.474 20.149 2.946  -0.234 1.387  H   A1BST 33 
A1BST H1  H15 H 0 1 N N N N N N 11.430 14.330 16.793 3.392  -2.761 0.564  H1  A1BST 34 
A1BST H2  H16 H 0 1 N N N N N N 11.936 13.200 18.004 4.998  -3.032 0.149  H2  A1BST 35 
A1BST H15 H17 H 0 1 N N N N N N 8.382  11.467 25.726 -3.126 0.380  -1.843 H15 A1BST 36 
A1BST H12 H18 H 0 1 N N N N N N 10.509 8.161  22.832 -4.516 -0.511 2.754  H12 A1BST 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 
A1BST N   C   SING N N 1  
A1BST O   C   DOUB N N 2  
A1BST C   C1  SING N N 3  
A1BST C1  C2  SING N N 4  
A1BST C2  C3  SING N N 5  
A1BST C3  C4  SING N N 6  
A1BST C4  N1  SING N N 7  
A1BST N1  C5  SING N N 8  
A1BST C5  O1  DOUB N N 9  
A1BST C6  C5  SING N N 10 
A1BST C7  C6  SING N N 11 
A1BST C7  C8  DOUB Y N 12 
A1BST C8  C9  SING Y N 13 
A1BST C9  N2  DOUB Y N 14 
A1BST N2  C10 SING Y N 15 
A1BST N3  C10 SING N N 16 
A1BST C10 C11 DOUB Y N 17 
A1BST C11 C7  SING Y N 18 
A1BST C12 N1  SING N N 19 
A1BST C1  C12 SING N N 20 
A1BST N3  H13 SING N N 21 
A1BST N3  H14 SING N N 22 
A1BST C4  H7  SING N N 23 
A1BST C4  H8  SING N N 24 
A1BST C6  H10 SING N N 25 
A1BST C6  H9  SING N N 26 
A1BST C8  H11 SING N N 27 
A1BST C3  H6  SING N N 28 
A1BST C3  H5  SING N N 29 
A1BST C2  H4  SING N N 30 
A1BST C2  H3  SING N N 31 
A1BST C12 H17 SING N N 32 
A1BST C12 H16 SING N N 33 
A1BST C1  H   SING N N 34 
A1BST N   H1  SING N N 35 
A1BST N   H2  SING N N 36 
A1BST C11 H15 SING N N 37 
A1BST C9  H12 SING N N 38 
# 
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 
A1BST SMILES           ACDLabs              14.52   "O=C(Cc1ccnc(N)c1)N1CCCC(C1)C(N)=O"                                                                                                 
A1BST InChI            InChI                1.06    "InChI=1S/C13H18N4O2/c14-11-6-9(3-4-16-11)7-12(18)17-5-1-2-10(8-17)13(15)19/h3-4,6,10H,1-2,5,7-8H2,(H2,14,16)(H2,15,19)/t10-/m0/s1" 
A1BST InChIKey         InChI                1.06    MKGWZERGGHSXDY-JTQLQIEISA-N                                                                                                         
A1BST SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(N)c2"                                                                                             
A1BST SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(N)c2"                                                                                              
A1BST SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)N"                                                                                            
A1BST SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc(cc1CC(=O)N2CCCC(C2)C(=O)N)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 
A1BST "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-aminopyridin-4-yl)acetyl]piperidine-3-carboxamide"         
A1BST "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-azanylpyridin-4-yl)ethanoyl]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 
A1BST "Create component" 2025-01-15 RCSB 
A1BST "Initial release"  2025-02-26 RCSB 
# 
