data_A1BO3
# 
_chem_comp.id                                    A1BO3 
_chem_comp.name                                  "(3S)-N~1~-[5-(methanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        355.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO3 
_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        7HXM 
_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 
A1BO3 N1  N1  N 0 1 N N N N N N 25.470 13.662 10.628 2.119  1.167  -0.259 N1  A1BO3 1  
A1BO3 C4  C1  C 0 1 Y N N N N N 29.186 10.546 7.218  -3.219 -0.145 0.032  C4  A1BO3 2  
A1BO3 C5  C2  C 0 1 N N N N N N 30.043 11.009 4.618  -4.913 1.258  -1.743 C5  A1BO3 3  
A1BO3 C6  C3  C 0 1 Y N N N N N 28.486 11.607 7.774  -1.886 0.194  -0.111 C6  A1BO3 4  
A1BO3 C7  C4  C 0 1 Y N N N N N 27.330 11.348 8.507  -0.914 -0.794 -0.090 C7  A1BO3 5  
A1BO3 C8  C5  C 0 1 N N N N N N 26.388 12.697 10.305 0.839  0.817  -0.027 C8  A1BO3 6  
A1BO3 C10 C6  C 0 1 N N N N N N 23.059 14.243 10.374 3.737  2.644  0.814  C10 A1BO3 7  
A1BO3 C13 C7  C 0 1 N N N N N N 24.181 14.530 14.101 5.394  -0.686 -0.103 C13 A1BO3 8  
A1BO3 O4  O1  O 0 1 N N N N N N 24.659 15.633 14.401 6.489  -0.252 -0.391 O4  A1BO3 9  
A1BO3 N2  N2  N 0 1 N N N N N N 23.740 13.671 15.004 5.152  -2.009 -0.178 N2  A1BO3 10 
A1BO3 C12 C8  C 0 1 N N S N N N 24.145 14.049 12.659 4.303  0.256  0.338  C12 A1BO3 11 
A1BO3 C11 C9  C 0 1 N N N N N N 23.097 14.788 11.812 4.834  1.691  0.335  C11 A1BO3 12 
A1BO3 C9  C10 C 0 1 N N N N N N 24.456 14.253 9.737  2.545  2.568  -0.145 C9  A1BO3 13 
A1BO3 C14 C11 C 0 1 N N N N N N 25.502 14.235 11.976 3.117  0.153  -0.627 C14 A1BO3 14 
A1BO3 O3  O2  O 0 1 N N N N N N 27.120 12.186 11.146 0.045  1.647  0.372  O3  A1BO3 15 
A1BO3 N   N3  N 0 1 N N N N N N 26.473 12.360 8.988  0.438  -0.453 -0.235 N   A1BO3 16 
A1BO3 C1  C12 C 0 1 Y N N N N N 26.920 10.011 8.703  -1.283 -2.127 0.075  C1  A1BO3 17 
A1BO3 O   O3  O 0 1 N N N N N N 25.806 9.859  9.483  -0.334 -3.099 0.103  O   A1BO3 18 
A1BO3 C   C13 C 0 1 N N N N N N 25.360 8.533  9.759  -0.786 -4.443 0.283  C   A1BO3 19 
A1BO3 S   S1  S 0 1 N N N N N N 30.637 10.878 6.265  -4.453 1.112  0.006  S   A1BO3 20 
A1BO3 O1  O4  O 0 1 N N N N N N 31.501 9.735  6.352  -5.527 0.566  0.760  O1  A1BO3 21 
A1BO3 O2  O5  O 0 1 N N N N N N 31.162 12.152 6.667  -3.773 2.281  0.441  O2  A1BO3 22 
A1BO3 C3  C14 C 0 1 Y N N N N N 28.771 9.236  7.391  -3.586 -1.468 0.191  C3  A1BO3 23 
A1BO3 C2  C15 C 0 1 Y N N N N N 27.640 8.968  8.140  -2.621 -2.458 0.219  C2  A1BO3 24 
A1BO3 H6  H1  H 0 1 N N N N N N 30.884 11.218 3.940  -5.298 0.302  -2.099 H6  A1BO3 25 
A1BO3 H8  H2  H 0 1 N N N N N N 29.562 10.064 4.325  -5.681 2.023  -1.854 H8  A1BO3 26 
A1BO3 H7  H3  H 0 1 N N N N N N 29.311 11.827 4.557  -4.036 1.536  -2.327 H7  A1BO3 27 
A1BO3 H9  H4  H 0 1 N N N N N N 28.833 12.621 7.640  -1.603 1.228  -0.240 H9  A1BO3 28 
A1BO3 H13 H5  H 0 1 N N N N N N 22.386 14.870 9.771  3.418  2.356  1.816  H13 A1BO3 29 
A1BO3 H14 H6  H 0 1 N N N N N N 22.681 13.210 10.392 4.124  3.663  0.835  H14 A1BO3 30 
A1BO3 H17 H7  H 0 1 N N N N N N 23.785 13.901 15.976 5.854  -2.615 -0.463 H17 A1BO3 31 
A1BO3 H18 H8  H 0 1 N N N N N N 23.362 12.792 14.715 4.275  -2.356 0.052  H18 A1BO3 32 
A1BO3 H   H9  H 0 1 N N N N N N 23.899 12.977 12.655 3.978  -0.010 1.344  H   A1BO3 33 
A1BO3 H15 H10 H 0 1 N N N N N N 23.349 15.858 11.783 5.137  1.964  -0.676 H15 A1BO3 34 
A1BO3 H16 H11 H 0 1 N N N N N N 22.106 14.656 12.272 5.694  1.761  1.002  H16 A1BO3 35 
A1BO3 H11 H12 H 0 1 N N N N N N 24.739 15.293 9.516  2.841  2.942  -1.125 H11 A1BO3 36 
A1BO3 H12 H13 H 0 1 N N N N N N 24.424 13.675 8.801  1.724  3.169  0.245  H12 A1BO3 37 
A1BO3 H20 H14 H 0 1 N N N N N N 25.732 15.309 11.910 2.673  -0.840 -0.555 H20 A1BO3 38 
A1BO3 H19 H15 H 0 1 N N N N N N 26.279 13.730 12.568 3.459  0.329  -1.646 H19 A1BO3 39 
A1BO3 H10 H16 H 0 1 N N N N N N 25.902 12.853 8.332  1.085  -1.130 -0.486 H10 A1BO3 40 
A1BO3 H2  H17 H 0 1 N N N N N N 24.462 8.572  10.393 0.071  -5.117 0.285  H2  A1BO3 41 
A1BO3 H3  H18 H 0 1 N N N N N N 25.120 8.023  8.814  -1.315 -4.524 1.232  H3  A1BO3 42 
A1BO3 H1  H19 H 0 1 N N N N N N 26.154 7.981  10.283 -1.457 -4.713 -0.532 H1  A1BO3 43 
A1BO3 H5  H20 H 0 1 N N N N N N 29.329 8.427  6.943  -4.628 -1.728 0.303  H5  A1BO3 44 
A1BO3 H4  H21 H 0 1 N N N N N N 27.318 7.948  8.286  -2.910 -3.491 0.347  H4  A1BO3 45 
# 
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 
A1BO3 C   O   SING N N 1  
A1BO3 O   C1  SING N N 2  
A1BO3 C1  C2  DOUB Y N 3  
A1BO3 C2  C3  SING Y N 4  
A1BO3 C3  C4  DOUB Y N 5  
A1BO3 S   C4  SING N N 6  
A1BO3 C5  S   SING N N 7  
A1BO3 O1  S   DOUB N N 8  
A1BO3 O2  S   DOUB N N 9  
A1BO3 C4  C6  SING Y N 10 
A1BO3 C6  C7  DOUB Y N 11 
A1BO3 C1  C7  SING Y N 12 
A1BO3 C7  N   SING N N 13 
A1BO3 N   C8  SING N N 14 
A1BO3 O3  C8  DOUB N N 15 
A1BO3 C8  N1  SING N N 16 
A1BO3 N1  C9  SING N N 17 
A1BO3 C9  C10 SING N N 18 
A1BO3 C10 C11 SING N N 19 
A1BO3 C11 C12 SING N N 20 
A1BO3 C12 C13 SING N N 21 
A1BO3 N2  C13 SING N N 22 
A1BO3 C13 O4  DOUB N N 23 
A1BO3 C14 C12 SING N N 24 
A1BO3 N1  C14 SING N N 25 
A1BO3 C5  H6  SING N N 26 
A1BO3 C5  H8  SING N N 27 
A1BO3 C5  H7  SING N N 28 
A1BO3 C6  H9  SING N N 29 
A1BO3 C10 H13 SING N N 30 
A1BO3 C10 H14 SING N N 31 
A1BO3 N2  H17 SING N N 32 
A1BO3 N2  H18 SING N N 33 
A1BO3 C12 H   SING N N 34 
A1BO3 C11 H15 SING N N 35 
A1BO3 C11 H16 SING N N 36 
A1BO3 C9  H11 SING N N 37 
A1BO3 C9  H12 SING N N 38 
A1BO3 C14 H20 SING N N 39 
A1BO3 C14 H19 SING N N 40 
A1BO3 N   H10 SING N N 41 
A1BO3 C   H2  SING N N 42 
A1BO3 C   H3  SING N N 43 
A1BO3 C   H1  SING N N 44 
A1BO3 C3  H5  SING N N 45 
A1BO3 C2  H4  SING N N 46 
# 
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 
A1BO3 SMILES           ACDLabs              14.52   "O=C(Nc1cc(ccc1OC)S(C)(=O)=O)N1CCCC(C1)C(N)=O"                                                                                                         
A1BO3 InChI            InChI                1.06    "InChI=1S/C15H21N3O5S/c1-23-13-6-5-11(24(2,21)22)8-12(13)17-15(20)18-7-3-4-10(9-18)14(16)19/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m0/s1" 
A1BO3 InChIKey         InChI                1.06    YHCYXCZJJIJRCJ-JTQLQIEISA-N                                                                                                                            
A1BO3 SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)[S](C)(=O)=O"                                                                                                  
A1BO3 SMILES           CACTVS               3.385   "COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)[S](C)(=O)=O"                                                                                                    
A1BO3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)S(=O)(=O)C"                                                                                                    
A1BO3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)S(=O)(=O)C"                                                                                                         
# 
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 
A1BO3 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[5-(methanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide"   
A1BO3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxy-5-methylsulfonyl-phenyl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BO3 "Create component" 2025-01-10 RCSB 
A1BO3 "Initial release"  2025-02-26 RCSB 
# 
