data_A1BTC
# 
_chem_comp.id                                    A1BTC 
_chem_comp.name                                  "(2S)-4-[(2-methoxyphenyl)acetyl]piperazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        277.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTC 
_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        7HWB 
_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 
A1BTC N1  N1  N 0 1 N N N N N N 11.325 16.765 20.290 3.629  0.548  1.180  N1  A1BTC 1  
A1BTC C4  C1  C 0 1 Y N N N N N 5.624  12.542 25.344 -4.536 1.143  -1.330 C4  A1BTC 2  
A1BTC C5  C2  C 0 1 Y N N N N N 6.405  13.519 24.749 -3.314 1.541  -0.819 C5  A1BTC 3  
A1BTC C6  C3  C 0 1 Y N N N N N 7.448  13.180 23.890 -2.614 0.706  0.029  C6  A1BTC 4  
A1BTC C7  C4  C 0 1 N N N N N N 8.448  14.205 23.409 -1.283 1.140  0.586  C7  A1BTC 5  
A1BTC C8  C5  C 0 1 N N N N N N 8.211  14.641 21.974 -0.175 0.597  -0.279 C8  A1BTC 6  
A1BTC C10 C6  C 0 1 N N N N N N 11.390 16.268 21.669 2.493  0.914  2.036  C10 A1BTC 7  
A1BTC C13 C7  C 0 1 N N N N N N 8.970  16.023 20.101 2.207  0.339  -0.803 C13 A1BTC 8  
A1BTC O2  O1  O 0 1 N N N N N N 9.973  17.473 17.674 5.430  -0.103 -0.664 O2  A1BTC 9  
A1BTC C12 C8  C 0 1 N N N N N N 10.363 16.353 18.019 4.422  -0.777 -0.697 C12 A1BTC 10 
A1BTC N2  N2  N 0 1 N N N N N N 10.800 15.439 17.173 4.380  -1.890 -1.455 N2  A1BTC 11 
A1BTC C11 C9  C 0 1 N N S N N N 10.366 15.967 19.493 3.215  -0.368 0.109  C11 A1BTC 12 
A1BTC C9  C10 C 0 1 N N N N N N 10.024 16.311 22.329 1.455  1.674  1.204  C9  A1BTC 13 
A1BTC N   N3  N 0 1 N N N N N N 9.040  15.592 21.500 1.111  0.859  0.028  N   A1BTC 14 
A1BTC O1  O2  O 0 1 N N N N N N 7.269  14.233 21.328 -0.440 -0.077 -1.252 O1  A1BTC 15 
A1BTC C1  C11 C 0 1 Y N N N N N 7.670  11.835 23.614 -3.138 -0.533 0.369  C1  A1BTC 16 
A1BTC O   O3  O 0 1 N N N N N N 8.714  11.599 22.755 -2.448 -1.359 1.199  O   A1BTC 17 
A1BTC C   C12 C 0 1 N N N N N N 9.125  10.245 22.544 -3.045 -2.622 1.501  C   A1BTC 18 
A1BTC C3  C13 C 0 1 Y N N N N N 5.862  11.217 25.072 -5.063 -0.088 -0.989 C3  A1BTC 19 
A1BTC C2  C14 C 0 1 Y N N N N N 6.878  10.854 24.196 -4.364 -0.930 -0.145 C2  A1BTC 20 
A1BTC H14 H1  H 0 1 N N N N N N 11.030 17.720 20.299 4.076  1.369  0.801  H14 A1BTC 21 
A1BTC H6  H3  H 0 1 N N N N N N 4.830  12.822 26.020 -5.082 1.798  -1.994 H6  A1BTC 22 
A1BTC H7  H4  H 0 1 N N N N N N 6.202  14.560 24.954 -2.907 2.506  -1.084 H7  A1BTC 23 
A1BTC H8  H5  H 0 1 N N N N N N 8.382  15.090 24.059 -1.232 2.229  0.600  H8  A1BTC 24 
A1BTC H9  H6  H 0 1 N N N N N N 9.456  13.771 23.481 -1.171 0.759  1.601  H9  A1BTC 25 
A1BTC H12 H7  H 0 1 N N N N N N 12.087 16.895 22.244 2.040  0.011  2.446  H12 A1BTC 26 
A1BTC H13 H8  H 0 1 N N N N N N 11.752 15.229 21.660 2.841  1.548  2.851  H13 A1BTC 27 
A1BTC H17 H9  H 0 1 N N N N N N 8.587  17.053 20.051 2.697  1.164  -1.320 H17 A1BTC 28 
A1BTC H18 H10 H 0 1 N N N N N N 8.298  15.355 19.543 1.813  -0.368 -1.532 H18 A1BTC 29 
A1BTC H16 H11 H 0 1 N N N N N N 10.828 15.637 16.193 5.156  -2.153 -1.974 H16 A1BTC 30 
A1BTC H15 H12 H 0 1 N N N N N N 11.103 14.548 17.512 3.574  -2.429 -1.482 H15 A1BTC 31 
A1BTC H   H13 H 0 1 N N N N N N 10.692 14.918 19.545 2.753  -1.253 0.545  H   A1BTC 32 
A1BTC H10 H14 H 0 1 N N N N N N 9.708  17.358 22.444 0.561  1.848  1.803  H10 A1BTC 33 
A1BTC H11 H15 H 0 1 N N N N N N 10.083 15.835 23.319 1.871  2.629  0.882  H11 A1BTC 34 
A1BTC H2  H16 H 0 1 N N N N N N 9.966  10.223 21.835 -4.010 -2.462 1.982  H2  A1BTC 35 
A1BTC H1  H17 H 0 1 N N N N N N 9.441  9.804  23.501 -3.188 -3.186 0.579  H1  A1BTC 36 
A1BTC H3  H18 H 0 1 N N N N N N 8.284  9.666  22.134 -2.393 -3.181 2.172  H3  A1BTC 37 
A1BTC H5  H19 H 0 1 N N N N N N 5.257  10.454 25.541 -6.017 -0.397 -1.389 H5  A1BTC 38 
A1BTC H4  H20 H 0 1 N N N N N N 7.051  9.812  23.969 -4.773 -1.894 0.118  H4  A1BTC 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 
A1BTC C   O   SING N N 1  
A1BTC O   C1  SING N N 2  
A1BTC C1  C2  DOUB Y N 3  
A1BTC C2  C3  SING Y N 4  
A1BTC C3  C4  DOUB Y N 5  
A1BTC C4  C5  SING Y N 6  
A1BTC C5  C6  DOUB Y N 7  
A1BTC C1  C6  SING Y N 8  
A1BTC C6  C7  SING N N 9  
A1BTC C7  C8  SING N N 10 
A1BTC O1  C8  DOUB N N 11 
A1BTC C8  N   SING N N 12 
A1BTC N   C9  SING N N 13 
A1BTC C9  C10 SING N N 14 
A1BTC C10 N1  SING N N 15 
A1BTC N1  C11 SING N N 16 
A1BTC C11 C12 SING N N 17 
A1BTC N2  C12 SING N N 18 
A1BTC C12 O2  DOUB N N 19 
A1BTC C13 C11 SING N N 20 
A1BTC N   C13 SING N N 21 
A1BTC N1  H14 SING N N 22 
A1BTC C4  H6  SING N N 23 
A1BTC C5  H7  SING N N 24 
A1BTC C7  H8  SING N N 25 
A1BTC C7  H9  SING N N 26 
A1BTC C10 H12 SING N N 27 
A1BTC C10 H13 SING N N 28 
A1BTC C13 H17 SING N N 29 
A1BTC C13 H18 SING N N 30 
A1BTC N2  H16 SING N N 31 
A1BTC N2  H15 SING N N 32 
A1BTC C11 H   SING N N 33 
A1BTC C9  H10 SING N N 34 
A1BTC C9  H11 SING N N 35 
A1BTC C   H2  SING N N 36 
A1BTC C   H1  SING N N 37 
A1BTC C   H3  SING N N 38 
A1BTC C3  H5  SING N N 39 
A1BTC 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 
A1BTC SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CC(NCC1)C(N)=O"                                                                                          
A1BTC InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-12-5-3-2-4-10(12)8-13(18)17-7-6-16-11(9-17)14(15)19/h2-5,11,16H,6-9H2,1H3,(H2,15,19)/t11-/m0/s1" 
A1BTC InChIKey         InChI                1.06    DRNIUJKTSBJJIK-NSHDSACASA-N                                                                                                 
A1BTC SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CCN[C@@H](C2)C(N)=O"                                                                                     
A1BTC SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CCN[CH](C2)C(N)=O"                                                                                       
A1BTC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCN[C@@H](C2)C(=O)N"                                                                                     
A1BTC SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCNC(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 
A1BTC "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-4-[(2-methoxyphenyl)acetyl]piperazine-2-carboxamide"        
A1BTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-4-[2-(2-methoxyphenyl)ethanoyl]piperazine-2-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 
A1BTC "Create component" 2025-01-15 RCSB 
A1BTC "Initial release"  2025-02-26 RCSB 
# 
