data_A1BOU
# 
_chem_comp.id                                    A1BOU 
_chem_comp.name                                  "(3S)-N~1~-(2-chloro-6-methoxyphenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        311.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOU 
_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        7HX5 
_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 
A1BOU N1  N1  N  0 1 N N N N N N 9.186  14.688 22.062 1.357  -1.057 -0.049 N1  A1BOU 1  
A1BOU C4  C1  C  0 1 Y N N N N N 6.017  11.319 25.699 -4.190 -0.766 0.255  C4  A1BOU 2  
A1BOU C5  C2  C  0 1 Y N N N N N 6.698  12.361 25.107 -2.816 -0.872 0.384  C5  A1BOU 3  
A1BOU C6  C3  C  0 1 Y N N N N N 7.762  12.141 24.233 -2.013 0.239  0.167  C6  A1BOU 4  
A1BOU C7  C4  C  0 1 N N N N N N 8.393  13.640 22.450 0.029  -0.920 -0.234 C7  A1BOU 5  
A1BOU C8  C5  C  0 1 N N N N N N 10.238 15.314 22.883 2.058  -2.258 -0.521 C8  A1BOU 6  
A1BOU C10 C6  C  0 1 N N N N N N 11.564 15.673 20.773 4.114  -0.844 -0.642 C10 A1BOU 7  
A1BOU C13 C7  C  0 1 N N N N N N 9.118  15.163 20.677 2.131  -0.005 0.624  C13 A1BOU 8  
A1BOU O2  O1  O  0 1 N N N N N N 9.928  16.592 18.304 5.346  1.114  0.658  O2  A1BOU 9  
A1BOU C12 C8  C  0 1 N N N N N N 10.378 15.468 18.549 4.181  1.382  0.449  C12 A1BOU 10 
A1BOU N2  N2  N  0 1 N N N N N N 10.802 14.642 17.608 3.676  2.559  0.869  N2  A1BOU 11 
A1BOU C11 C9  C  0 1 N N S N N N 10.467 14.951 19.977 3.300  0.400  -0.279 C11 A1BOU 12 
A1BOU C9  C10 C  0 1 N N N N N N 11.611 15.189 22.226 3.229  -1.828 -1.411 C9  A1BOU 13 
A1BOU O1  O2  O  0 1 N N N N N N 7.592  13.119 21.691 -0.584 -1.748 -0.880 O1  A1BOU 14 
A1BOU N   N3  N  0 1 N N N N N N 8.539  13.224 23.730 -0.621 0.135  0.296  N   A1BOU 15 
A1BOU C1  C11 C  0 1 Y N N N N N 8.111  10.814 23.923 -2.593 1.457  -0.179 C1  A1BOU 16 
A1BOU O   O3  O  0 1 N N N N N N 9.154  10.673 23.042 -1.812 2.550  -0.387 O   A1BOU 17 
A1BOU C   C12 C  0 1 N N N N N N 9.646  9.356  22.776 -2.476 3.767  -0.733 C   A1BOU 18 
A1BOU CL  CL1 CL 0 0 N N N N N N 6.171  13.979 25.452 -2.098 -2.392 0.816  CL  A1BOU 19 
A1BOU C3  C13 C  0 1 Y N N N N N 6.388  10.019 25.406 -4.764 0.442  -0.094 C3  A1BOU 20 
A1BOU C2  C14 C  0 1 Y N N N N N 7.419  9.760  24.512 -3.970 1.554  -0.305 C2  A1BOU 21 
A1BOU H6  H1  H  0 1 N N N N N N 5.204  11.515 26.383 -4.814 -1.631 0.424  H6  A1BOU 22 
A1BOU H8  H2  H  0 1 N N N N N N 10.001 16.380 23.015 2.436  -2.820 0.333  H8  A1BOU 23 
A1BOU H9  H3  H  0 1 N N N N N N 10.266 14.820 23.865 1.372  -2.880 -1.095 H9  A1BOU 24 
A1BOU H12 H4  H  0 1 N N N N N N 11.361 16.754 20.762 4.961  -0.555 -1.265 H12 A1BOU 25 
A1BOU H13 H5  H  0 1 N N N N N N 12.537 15.478 20.299 4.478  -1.319 0.269  H13 A1BOU 26 
A1BOU H16 H6  H  0 1 N N N N N N 8.871  16.235 20.672 1.492  0.860  0.805  H16 A1BOU 27 
A1BOU H17 H7  H  0 1 N N N N N N 8.338  14.604 20.139 2.515  -0.383 1.571  H17 A1BOU 28 
A1BOU H15 H8  H  0 1 N N N N N N 10.767 14.918 16.647 4.243  3.191  1.338  H15 A1BOU 29 
A1BOU H14 H9  H  0 1 N N N N N N 11.158 13.741 17.857 2.744  2.774  0.703  H14 A1BOU 30 
A1BOU H   H10 H  0 1 N N N N N N 10.692 13.875 19.956 2.915  0.862  -1.188 H   A1BOU 31 
A1BOU H10 H11 H  0 1 N N N N N N 12.336 15.798 22.786 3.815  -2.703 -1.690 H10 A1BOU 32 
A1BOU H11 H12 H  0 1 N N N N N N 11.926 14.135 22.245 2.844  -1.346 -2.310 H11 A1BOU 33 
A1BOU H7  H13 H  0 1 N N N N N N 9.198  13.681 24.328 -0.124 0.823  0.767  H7  A1BOU 34 
A1BOU H2  H14 H  0 1 N N N N N N 10.475 9.412  22.055 -3.034 3.625  -1.658 H2  A1BOU 35 
A1BOU H1  H15 H  0 1 N N N N N N 10.004 8.902  23.712 -3.163 4.046  0.067  H1  A1BOU 36 
A1BOU H3  H16 H  0 1 N N N N N N 8.837  8.740  22.356 -1.739 4.557  -0.870 H3  A1BOU 37 
A1BOU H5  H17 H  0 1 N N N N N N 5.870  9.197  25.877 -5.837 0.519  -0.193 H5  A1BOU 38 
A1BOU H4  H18 H  0 1 N N N N N N 7.684  8.740  24.274 -4.422 2.497  -0.573 H4  A1BOU 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 
A1BOU C   O   SING N N 1  
A1BOU O   C1  SING N N 2  
A1BOU C1  C2  DOUB Y N 3  
A1BOU C2  C3  SING Y N 4  
A1BOU C3  C4  DOUB Y N 5  
A1BOU C4  C5  SING Y N 6  
A1BOU CL  C5  SING N N 7  
A1BOU C5  C6  DOUB Y N 8  
A1BOU C1  C6  SING Y N 9  
A1BOU C6  N   SING N N 10 
A1BOU N   C7  SING N N 11 
A1BOU O1  C7  DOUB N N 12 
A1BOU C7  N1  SING N N 13 
A1BOU N1  C8  SING N N 14 
A1BOU C8  C9  SING N N 15 
A1BOU C9  C10 SING N N 16 
A1BOU C10 C11 SING N N 17 
A1BOU C11 C12 SING N N 18 
A1BOU N2  C12 SING N N 19 
A1BOU C12 O2  DOUB N N 20 
A1BOU C13 C11 SING N N 21 
A1BOU N1  C13 SING N N 22 
A1BOU C4  H6  SING N N 23 
A1BOU C8  H8  SING N N 24 
A1BOU C8  H9  SING N N 25 
A1BOU C10 H12 SING N N 26 
A1BOU C10 H13 SING N N 27 
A1BOU C13 H16 SING N N 28 
A1BOU C13 H17 SING N N 29 
A1BOU N2  H15 SING N N 30 
A1BOU N2  H14 SING N N 31 
A1BOU C11 H   SING N N 32 
A1BOU C9  H10 SING N N 33 
A1BOU C9  H11 SING N N 34 
A1BOU N   H7  SING N N 35 
A1BOU C   H2  SING N N 36 
A1BOU C   H1  SING N N 37 
A1BOU C   H3  SING N N 38 
A1BOU C3  H5  SING N N 39 
A1BOU C2  H4  SING N N 40 
# 
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 
A1BOU SMILES           ACDLabs              14.52   "O=C(Nc1c(OC)cccc1Cl)N1CCCC(C1)C(N)=O"                                                                                                     
A1BOU InChI            InChI                1.06    "InChI=1S/C14H18ClN3O3/c1-21-11-6-2-5-10(15)12(11)17-14(20)18-7-3-4-9(8-18)13(16)19/h2,5-6,9H,3-4,7-8H2,1H3,(H2,16,19)(H,17,20)/t9-/m0/s1" 
A1BOU InChIKey         InChI                1.06    BAWQVTYFUSCRSF-VIFPVBQESA-N                                                                                                                
A1BOU SMILES_CANONICAL CACTVS               3.385   "COc1cccc(Cl)c1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                
A1BOU SMILES           CACTVS               3.385   "COc1cccc(Cl)c1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                  
A1BOU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                                
A1BOU SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)Cl"                                                                                                     
# 
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 
A1BOU "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-chloro-6-methoxyphenyl)piperidine-1,3-dicarboxamide"         
A1BOU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-chloranyl-6-methoxy-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 
A1BOU "Create component" 2025-01-10 RCSB 
A1BOU "Initial release"  2025-02-26 RCSB 
# 
