data_A1BRO
# 
_chem_comp.id                                    A1BRO 
_chem_comp.name                                  "(3S)-1-[(2R)-2-amino-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        291.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRO 
_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        7HW9 
_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 
A1BRO N1  N1  N 0 1 N N N N N N 9.086  15.624 21.883 0.872  0.803  0.816  N1  A1BRO 1  
A1BRO C4  C1  C 0 1 Y N N N N N 5.533  12.377 25.661 -3.653 0.425  -2.022 C4  A1BRO 2  
A1BRO C5  C2  C 0 1 Y N N N N N 6.213  13.467 25.153 -2.961 1.139  -1.060 C5  A1BRO 3  
A1BRO C6  C3  C 0 1 Y N N N N N 7.325  13.304 24.331 -2.307 0.474  -0.042 C6  A1BRO 4  
A1BRO C7  C4  C 0 1 N N S N N N 8.150  14.512 23.906 -1.553 1.253  1.005  C7  A1BRO 5  
A1BRO C8  C5  C 0 1 N N N N N N 8.153  14.783 22.383 -0.176 1.585  0.490  C8  A1BRO 6  
A1BRO C10 C6  C 0 1 N N N N N N 11.522 16.023 21.995 1.226  -1.594 1.103  C10 A1BRO 7  
A1BRO C13 C7  C 0 1 N N N N N N 10.349 16.354 18.323 4.107  -0.064 -0.903 C13 A1BRO 8  
A1BRO O2  O1  O 0 1 N N N N N N 9.861  17.432 17.974 4.661  1.006  -0.758 O2  A1BRO 9  
A1BRO N2  N2  N 0 1 N N N N N N 10.887 15.494 17.469 4.755  -1.082 -1.504 N2  A1BRO 10 
A1BRO C12 C8  C 0 1 N N S N N N 10.339 15.922 19.780 2.695  -0.255 -0.412 C12 A1BRO 11 
A1BRO C11 C9  C 0 1 N N N N N N 11.461 16.597 20.581 2.664  -1.377 0.628  C11 A1BRO 12 
A1BRO C9  C10 C 0 1 N N N N N N 10.188 16.190 22.686 0.710  -0.310 1.761  C9  A1BRO 13 
A1BRO C14 C11 C 0 1 N N N N N N 9.000  16.111 20.500 2.197  1.044  0.228  C14 A1BRO 14 
A1BRO O1  O2  O 0 1 N N N N N N 7.279  14.317 21.681 -0.012 2.556  -0.217 O1  A1BRO 15 
A1BRO N   N3  N 0 1 N N N N N N 7.690  15.748 24.574 -2.276 2.496  1.306  N   A1BRO 16 
A1BRO C1  C12 C 0 1 Y N N N N N 7.720  12.004 24.015 -2.343 -0.912 0.015  C1  A1BRO 17 
A1BRO O   O3  O 0 1 N N N N N N 8.823  11.906 23.209 -1.695 -1.569 1.013  O   A1BRO 18 
A1BRO C   C13 C 0 1 N N N N N N 9.329  10.600 22.913 -1.771 -2.996 1.006  C   A1BRO 19 
A1BRO C3  C14 C 0 1 Y N N N N N 5.936  11.110 25.343 -3.696 -0.955 -1.963 C3  A1BRO 20 
A1BRO C2  C15 C 0 1 Y N N N N N 7.025  10.911 24.513 -3.038 -1.625 -0.950 C2  A1BRO 21 
A1BRO H7  H1  H 0 1 N N N N N N 4.683  12.526 26.310 -4.164 0.947  -2.817 H7  A1BRO 22 
A1BRO H8  H2  H 0 1 N N N N N N 5.876  14.463 25.398 -2.933 2.218  -1.106 H8  A1BRO 23 
A1BRO H   H3  H 0 1 N N N N N N 9.191  14.326 24.208 -1.467 0.654  1.911  H   A1BRO 24 
A1BRO H13 H4  H 0 1 N N N N N N 12.297 16.553 22.569 0.595  -1.844 0.251  H13 A1BRO 25 
A1BRO H14 H5  H 0 1 N N N N N N 11.772 14.953 21.942 1.200  -2.409 1.827  H14 A1BRO 26 
A1BRO H18 H6  H 0 1 N N N N N N 10.910 15.707 16.492 5.664  -0.959 -1.820 H18 A1BRO 27 
A1BRO H17 H7  H 0 1 N N N N N N 11.270 14.632 17.802 4.313  -1.937 -1.621 H17 A1BRO 28 
A1BRO H1  H8  H 0 1 N N N N N N 10.552 14.843 19.791 2.051  -0.518 -1.251 H1  A1BRO 29 
A1BRO H15 H9  H 0 1 N N N N N N 11.267 17.678 20.636 3.290  -1.102 1.477  H15 A1BRO 30 
A1BRO H16 H10 H 0 1 N N N N N N 12.423 16.422 20.077 3.042  -2.297 0.182  H16 A1BRO 31 
A1BRO H11 H11 H 0 1 N N N N N N 10.000 17.262 22.845 1.283  -0.107 2.666  H11 A1BRO 32 
A1BRO H12 H12 H 0 1 N N N N N N 10.222 15.676 23.658 -0.344 -0.426 2.012  H12 A1BRO 33 
A1BRO H19 H13 H 0 1 N N N N N N 8.741  17.180 20.508 2.123  1.822  -0.532 H19 A1BRO 34 
A1BRO H20 H14 H 0 1 N N N N N N 8.220  15.549 19.966 2.891  1.357  1.008  H20 A1BRO 35 
A1BRO H9  H15 H 0 1 N N N N N N 8.252  16.519 24.273 -1.826 3.005  2.052  H9  A1BRO 36 
A1BRO H10 H16 H 0 1 N N N N N N 6.734  15.919 24.336 -2.369 3.069  0.481  H10 A1BRO 37 
A1BRO H3  H18 H 0 1 N N N N N N 10.210 10.687 22.260 -1.213 -3.393 1.854  H3  A1BRO 38 
A1BRO H2  H19 H 0 1 N N N N N N 9.615  10.097 23.849 -2.814 -3.304 1.081  H2  A1BRO 39 
A1BRO H4  H20 H 0 1 N N N N N N 8.551  10.012 22.403 -1.345 -3.378 0.079  H4  A1BRO 40 
A1BRO H6  H21 H 0 1 N N N N N N 5.402  10.260 25.742 -4.237 -1.510 -2.715 H6  A1BRO 41 
A1BRO H5  H22 H 0 1 N N N N N N 7.333  9.909  24.254 -3.068 -2.704 -0.907 H5  A1BRO 42 
# 
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 
A1BRO C   O   SING N N 1  
A1BRO O   C1  SING N N 2  
A1BRO C1  C2  DOUB Y N 3  
A1BRO C2  C3  SING Y N 4  
A1BRO C3  C4  DOUB Y N 5  
A1BRO C4  C5  SING Y N 6  
A1BRO C5  C6  DOUB Y N 7  
A1BRO C1  C6  SING Y N 8  
A1BRO C6  C7  SING N N 9  
A1BRO N   C7  SING N N 10 
A1BRO C7  C8  SING N N 11 
A1BRO O1  C8  DOUB N N 12 
A1BRO C8  N1  SING N N 13 
A1BRO N1  C9  SING N N 14 
A1BRO C9  C10 SING N N 15 
A1BRO C10 C11 SING N N 16 
A1BRO C11 C12 SING N N 17 
A1BRO C12 C13 SING N N 18 
A1BRO N2  C13 SING N N 19 
A1BRO C13 O2  DOUB N N 20 
A1BRO C14 C12 SING N N 21 
A1BRO N1  C14 SING N N 22 
A1BRO C4  H7  SING N N 23 
A1BRO C5  H8  SING N N 24 
A1BRO C7  H   SING N N 25 
A1BRO C10 H13 SING N N 26 
A1BRO C10 H14 SING N N 27 
A1BRO N2  H18 SING N N 28 
A1BRO N2  H17 SING N N 29 
A1BRO C12 H1  SING N N 30 
A1BRO C11 H15 SING N N 31 
A1BRO C11 H16 SING N N 32 
A1BRO C9  H11 SING N N 33 
A1BRO C9  H12 SING N N 34 
A1BRO C14 H19 SING N N 35 
A1BRO C14 H20 SING N N 36 
A1BRO N   H9  SING N N 37 
A1BRO N   H10 SING N N 38 
A1BRO C   H3  SING N N 39 
A1BRO C   H2  SING N N 40 
A1BRO C   H4  SING N N 41 
A1BRO C3  H6  SING N N 42 
A1BRO C2  H5  SING N N 43 
# 
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 
A1BRO SMILES           ACDLabs              14.52   "O=C(C(N)c1ccccc1OC)N1CCCC(C1)C(N)=O"                                                                                                         
A1BRO InChI            InChI                1.06    "InChI=1S/C15H21N3O3/c1-21-12-7-3-2-6-11(12)13(16)15(20)18-8-4-5-10(9-18)14(17)19/h2-3,6-7,10,13H,4-5,8-9,16H2,1H3,(H2,17,19)/t10-,13?/m0/s1" 
A1BRO InChIKey         InChI                1.06    CCGPYMIAYPDEFF-NKUHCKNESA-N                                                                                                                   
A1BRO SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1[C@H](N)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                
A1BRO SMILES           CACTVS               3.385   "COc1ccccc1[CH](N)C(=O)N2CCC[CH](C2)C(N)=O"                                                                                                   
A1BRO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1[C@@H](C(=O)N2CCC[C@@H](C2)C(=O)N)N"                                                                                               
A1BRO SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1C(C(=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 
A1BRO "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-amino-2-(2-methoxyphenyl)acetyl]piperidine-3-carboxamide"          
A1BRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-azanyl-2-(2-methoxyphenyl)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 
A1BRO "Create component" 2025-01-14 RCSB 
A1BRO "Initial release"  2025-02-26 RCSB 
# 
