data_A1B31
# 
_chem_comp.id                                    A1B31 
_chem_comp.name                                  "(3S)-1-[(2-bromo-4,5-dimethoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 Br N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        385.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B31 
_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        7I5L 
_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 
A1B31 N1  N1  N  0 1 N N N N N N 10.858 15.514 17.177 -5.282 0.820  -2.572 N1  A1B31 1  
A1B31 C4  C1  C  0 1 Y N N N N N 6.808  13.702 23.907 1.399  0.287  0.680  C4  A1B31 2  
A1B31 C5  C2  C  0 1 N N N N N N 8.067  14.366 23.399 0.035  0.067  1.282  C5  A1B31 3  
A1B31 C6  C3  C  0 1 N N N N N N 7.933  14.711 21.930 -0.995 0.007  0.183  C6  A1B31 4  
A1B31 C7  C4  C  0 1 N N N N N N 9.805  16.241 22.334 -2.722 -0.336 1.884  C7  A1B31 5  
A1B31 C8  C5  C  0 1 N N N N N N 11.206 16.149 21.757 -3.832 0.679  2.174  C8  A1B31 6  
A1B31 C10 C6  C  0 1 N N S N N N 10.218 15.917 19.471 -4.413 0.771  -0.257 C10 A1B31 7  
A1B31 C13 C7  C  0 1 Y N N N N N 5.702  14.483 24.231 1.954  1.553  0.676  C13 A1B31 8  
A1B31 C15 C8  C  0 1 N N N N N N 3.553  15.992 25.287 2.983  4.054  0.699  C15 A1B31 9  
A1B31 O2  O1  O  0 1 N N N N N N 9.832  17.454 17.667 -6.648 0.348  -0.889 O2  A1B31 10 
A1B31 C11 C9  C  0 1 N N N N N N 10.287 16.364 18.020 -5.528 0.631  -1.261 C11 A1B31 11 
A1B31 C9  C10 C  0 1 N N N N N N 11.244 16.659 20.324 -4.956 0.506  1.150  C9  A1B31 12 
A1B31 C12 C11 C  0 1 N N N N N N 8.833  16.121 20.085 -3.310 -0.243 -0.573 C12 A1B31 13 
A1B31 N   N2  N  0 1 N N N N N N 8.809  15.613 21.457 -2.294 -0.184 0.487  N   A1B31 14 
A1B31 O1  O2  O  0 1 N N N N N N 7.050  14.235 21.240 -0.655 0.132  -0.974 O1  A1B31 15 
A1B31 C3  C12 C  0 1 Y N N N N N 6.671  12.325 24.025 2.095  -0.779 0.139  C3  A1B31 16 
A1B31 BR  BR1 BR 0 0 N N N N N N 8.101  11.168 23.610 1.333  -2.509 0.156  BR  A1B31 17 
A1B31 C2  C13 C  0 1 Y N N N N N 5.506  11.732 24.441 3.347  -0.581 -0.414 C2  A1B31 18 
A1B31 C14 C14 C  0 1 Y N N N N N 4.522  13.908 24.657 3.208  1.757  0.123  C14 A1B31 19 
A1B31 O3  O3  O  0 1 N N N N N N 3.401  14.601 25.013 3.756  3.002  0.117  O3  A1B31 20 
A1B31 C1  C15 C  0 1 Y N N N N N 4.433  12.516 24.770 3.907  0.686  -0.427 C1  A1B31 21 
A1B31 O   O4  O  0 1 N N N N N N 3.290  12.030 25.317 5.137  0.882  -0.970 O   A1B31 22 
A1B31 C   C16 C  0 1 N N N N N N 3.417  10.840 26.054 5.798  -0.264 -1.511 C   A1B31 23 
A1B31 H14 H1  H  0 1 N N N N N N 10.934 15.746 16.207 -4.386 1.046  -2.870 H14 A1B31 24 
A1B31 H13 H2  H  0 1 N N N N N N 11.213 14.641 17.511 -5.998 0.726  -3.219 H13 A1B31 25 
A1B31 H5  H3  H  0 1 N N N N N N 8.246  15.288 23.972 0.029  -0.872 1.836  H5  A1B31 26 
A1B31 H6  H4  H  0 1 N N N N N N 8.917  13.680 23.533 -0.202 0.889  1.957  H6  A1B31 27 
A1B31 H7  H5  H  0 1 N N N N N N 9.544  17.301 22.466 -1.876 -0.152 2.547  H7  A1B31 28 
A1B31 H8  H6  H  0 1 N N N N N N 9.789  15.735 23.310 -3.099 -1.346 2.045  H8  A1B31 29 
A1B31 H9  H7  H  0 1 N N N N N N 11.888 16.755 22.372 -4.225 0.513  3.177  H9  A1B31 30 
A1B31 H10 H8  H  0 1 N N N N N N 11.533 15.099 21.773 -3.429 1.690  2.103  H10 A1B31 31 
A1B31 H   H9  H  0 1 N N N N N N 10.454 14.843 19.511 -4.005 1.780  -0.304 H   A1B31 32 
A1B31 H17 H10 H  0 1 N N N N N N 5.769  15.558 24.148 1.411  2.383  1.103  H17 A1B31 33 
A1B31 H19 H11 H  0 1 N N N N N N 2.578  16.421 25.559 3.534  4.991  0.629  H19 A1B31 34 
A1B31 H18 H12 H  0 1 N N N N N N 4.258  16.126 26.121 2.037  4.147  0.165  H18 A1B31 35 
A1B31 H20 H13 H  0 1 N N N N N N 3.941  16.501 24.393 2.787  3.824  1.747  H20 A1B31 36 
A1B31 H11 H14 H  0 1 N N N N N N 11.014 17.735 20.315 -5.342 -0.512 1.204  H11 A1B31 37 
A1B31 H12 H15 H  0 1 N N N N N N 12.249 16.496 19.907 -5.759 1.210  1.368  H12 A1B31 38 
A1B31 H15 H16 H  0 1 N N N N N N 8.593  17.194 20.091 -3.736 -1.246 -0.615 H15 A1B31 39 
A1B31 H16 H17 H  0 1 N N N N N N 8.086  15.581 19.484 -2.854 0.000  -1.533 H16 A1B31 40 
A1B31 H4  H18 H  0 1 N N N N N N 5.436  10.656 24.508 3.889  -1.415 -0.836 H4  A1B31 41 
A1B31 H2  H19 H  0 1 N N N N N N 2.433  10.544 26.446 5.940  -1.006 -0.725 H2  A1B31 42 
A1B31 H3  H20 H  0 1 N N N N N N 3.806  10.044 25.401 5.190  -0.691 -2.309 H3  A1B31 43 
A1B31 H1  H21 H  0 1 N N N N N N 4.112  11.000 26.891 6.768  0.031  -1.912 H1  A1B31 44 
# 
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 
A1B31 C   O   SING N N 1  
A1B31 O   C1  SING N N 2  
A1B31 C1  C2  SING Y N 3  
A1B31 C2  C3  DOUB Y N 4  
A1B31 BR  C3  SING N N 5  
A1B31 C3  C4  SING Y N 6  
A1B31 C4  C5  SING N N 7  
A1B31 C5  C6  SING N N 8  
A1B31 O1  C6  DOUB N N 9  
A1B31 C6  N   SING N N 10 
A1B31 N   C7  SING N N 11 
A1B31 C7  C8  SING N N 12 
A1B31 C8  C9  SING N N 13 
A1B31 C9  C10 SING N N 14 
A1B31 C10 C11 SING N N 15 
A1B31 N1  C11 SING N N 16 
A1B31 C11 O2  DOUB N N 17 
A1B31 C12 C10 SING N N 18 
A1B31 N   C12 SING N N 19 
A1B31 C13 C4  DOUB Y N 20 
A1B31 C14 C13 SING Y N 21 
A1B31 C1  C14 DOUB Y N 22 
A1B31 O3  C14 SING N N 23 
A1B31 C15 O3  SING N N 24 
A1B31 N1  H14 SING N N 25 
A1B31 N1  H13 SING N N 26 
A1B31 C5  H5  SING N N 27 
A1B31 C5  H6  SING N N 28 
A1B31 C7  H7  SING N N 29 
A1B31 C7  H8  SING N N 30 
A1B31 C8  H9  SING N N 31 
A1B31 C8  H10 SING N N 32 
A1B31 C10 H   SING N N 33 
A1B31 C13 H17 SING N N 34 
A1B31 C15 H19 SING N N 35 
A1B31 C15 H18 SING N N 36 
A1B31 C15 H20 SING N N 37 
A1B31 C9  H11 SING N N 38 
A1B31 C9  H12 SING N N 39 
A1B31 C12 H15 SING N N 40 
A1B31 C12 H16 SING N N 41 
A1B31 C2  H4  SING N N 42 
A1B31 C   H2  SING N N 43 
A1B31 C   H3  SING N N 44 
A1B31 C   H1  SING N N 45 
# 
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 
A1B31 SMILES           ACDLabs              14.52   "O=C(Cc1cc(OC)c(OC)cc1Br)N1CCCC(C1)C(N)=O"                                                                                                
A1B31 InChI            InChI                1.06    "InChI=1S/C16H21BrN2O4/c1-22-13-6-11(12(17)8-14(13)23-2)7-15(20)19-5-3-4-10(9-19)16(18)21/h6,8,10H,3-5,7,9H2,1-2H3,(H2,18,21)/t10-/m0/s1" 
A1B31 InChIKey         InChI                1.06    ZBONZJXUIMFIHW-JTQLQIEISA-N                                                                                                               
A1B31 SMILES_CANONICAL CACTVS               3.385   "COc1cc(Br)c(CC(=O)N2CCC[C@@H](C2)C(N)=O)cc1OC"                                                                                           
A1B31 SMILES           CACTVS               3.385   "COc1cc(Br)c(CC(=O)N2CCC[CH](C2)C(N)=O)cc1OC"                                                                                             
A1B31 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc(c(cc1OC)Br)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                           
A1B31 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc(c(cc1OC)Br)CC(=O)N2CCCC(C2)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 
A1B31 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-bromo-4,5-dimethoxyphenyl)acetyl]piperidine-3-carboxamide"            
A1B31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-bromanyl-4,5-dimethoxy-phenyl)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 
A1B31 "Create component" 2025-03-21 RCSB 
A1B31 "Initial release"  2025-04-02 RCSB 
# 
