data_A1B3W
# 
_chem_comp.id                                    A1B3W 
_chem_comp.name                                  "5-chloro-2-methoxyphenyl (3S)-3-carbamoylpiperidine-1-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 Cl 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                        312.749 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3W 
_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        7I5F 
_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 
A1B3W N1  N1  N  0 1 N N N N N N 23.665 13.676 14.949 4.861  0.279  -2.368 N1  A1B3W 1  
A1B3W C4  C1  C  0 1 Y N N N N N 28.346 10.386 6.968  -4.092 0.616  -0.144 C4  A1B3W 2  
A1B3W C5  C2  C  0 1 Y N N N N N 27.648 11.431 7.531  -2.847 0.913  0.382  C5  A1B3W 3  
A1B3W C6  C3  C  0 1 Y N N N N N 26.639 11.145 8.422  -1.878 -0.073 0.468  C6  A1B3W 4  
A1B3W C7  C4  C  0 1 N N N N N N 26.088 12.568 10.192 0.336  0.467  0.107  C7  A1B3W 5  
A1B3W C8  C5  C  0 1 N N N N N N 24.253 14.191 9.673  1.905  0.583  1.982  C8  A1B3W 6  
A1B3W C10 C6  C  0 1 N N N N N N 22.905 14.773 11.738 4.229  -0.043 1.314  C10 A1B3W 7  
A1B3W C13 C7  C  0 1 N N N N N N 25.348 14.115 11.912 2.688  0.924  -0.398 C13 A1B3W 8  
A1B3W O3  O1  O  0 1 N N N N N N 24.507 15.653 14.256 6.065  0.515  -0.519 O3  A1B3W 9  
A1B3W C12 C8  C  0 1 N N N N N N 24.035 14.539 14.002 4.994  0.257  -1.027 C12 A1B3W 10 
A1B3W C11 C9  C  0 1 N N S N N N 23.967 14.033 12.573 3.812  -0.089 -0.158 C11 A1B3W 11 
A1B3W C9  C10 C  0 1 N N N N N N 22.874 14.193 10.316 3.038  -0.426 2.196  C9  A1B3W 12 
A1B3W N   N2  N  0 1 N N N N N N 25.258 13.563 10.555 1.597  0.651  0.548  N   A1B3W 13 
A1B3W O2  O2  O  0 1 N N N N N N 26.977 12.147 10.880 0.094  0.526  -1.082 O2  A1B3W 14 
A1B3W O1  O3  O  0 1 N N N N N N 25.838 12.175 8.914  -0.654 0.217  0.984  O1  A1B3W 15 
A1B3W C1  C11 C  0 1 Y N N N N N 26.339 9.814  8.757  -2.160 -1.362 0.025  C1  A1B3W 16 
A1B3W O   O4  O  0 1 N N N N N N 25.308 9.650  9.643  -1.214 -2.335 0.113  O   A1B3W 17 
A1B3W C   C12 C  0 1 N N N N N N 24.951 8.305  10.017 -1.576 -3.636 -0.354 C   A1B3W 18 
A1B3W CL  CL1 CL 0 0 N N N N N N 29.593 10.742 5.812  -5.305 1.853  -0.252 CL  A1B3W 19 
A1B3W C3  C13 C  0 1 Y N N N N N 28.075 9.078  7.283  -4.370 -0.664 -0.589 C3  A1B3W 20 
A1B3W C2  C14 C  0 1 Y N N N N N 27.067 8.785  8.187  -3.409 -1.654 -0.500 C2  A1B3W 21 
A1B3W H13 H1  H  0 1 N N N N N N 23.765 13.919 15.914 5.622  0.502  -2.927 H13 A1B3W 22 
A1B3W H14 H2  H  0 1 N N N N N N 23.288 12.786 14.694 4.005  0.069  -2.774 H14 A1B3W 23 
A1B3W H6  H3  H  0 1 N N N N N N 27.887 12.453 7.279  -2.631 1.914  0.724  H6  A1B3W 24 
A1B3W H7  H4  H  0 1 N N N N N N 24.554 15.229 9.469  1.021  0.260  2.532  H7  A1B3W 25 
A1B3W H8  H5  H  0 1 N N N N N N 24.206 13.630 8.728  2.218  1.565  2.338  H8  A1B3W 26 
A1B3W H11 H6  H  0 1 N N N N N N 23.156 15.843 11.692 5.046  -0.745 1.482  H11 A1B3W 27 
A1B3W H12 H7  H  0 1 N N N N N N 21.918 14.647 12.207 4.559  0.965  1.567  H12 A1B3W 28 
A1B3W H15 H8  H  0 1 N N N N N N 25.672 15.165 11.863 3.065  1.934  -0.238 H15 A1B3W 29 
A1B3W H16 H9  H  0 1 N N N N N N 26.074 13.534 12.500 2.321  0.827  -1.420 H16 A1B3W 30 
A1B3W H   H10 H  0 1 N N N N N N 23.679 12.972 12.607 3.459  -1.090 -0.405 H   A1B3W 31 
A1B3W H9  H11 H  0 1 N N N N N N 22.195 14.800 9.699  3.342  -0.415 3.242  H9  A1B3W 32 
A1B3W H10 H12 H  0 1 N N N N N N 22.502 13.159 10.362 2.693  -1.424 1.926  H10 A1B3W 33 
A1B3W H2  H13 H  0 1 N N N N N N 24.113 8.332  10.729 -2.428 -4.004 0.217  H2  A1B3W 34 
A1B3W H3  H14 H  0 1 N N N N N N 24.652 7.742  9.120  -1.842 -3.582 -1.410 H3  A1B3W 35 
A1B3W H1  H15 H  0 1 N N N N N N 25.816 7.814  10.487 -0.733 -4.315 -0.227 H1  A1B3W 36 
A1B3W H5  H16 H  0 1 N N N N N N 28.645 8.281  6.828  -5.343 -0.893 -0.999 H5  A1B3W 37 
A1B3W H4  H17 H  0 1 N N N N N N 26.851 7.759  8.445  -3.629 -2.654 -0.844 H4  A1B3W 38 
# 
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 
A1B3W C   O   SING N N 1  
A1B3W O   C1  SING N N 2  
A1B3W C1  C2  DOUB Y N 3  
A1B3W C2  C3  SING Y N 4  
A1B3W C3  C4  DOUB Y N 5  
A1B3W CL  C4  SING N N 6  
A1B3W C4  C5  SING Y N 7  
A1B3W C5  C6  DOUB Y N 8  
A1B3W C1  C6  SING Y N 9  
A1B3W C6  O1  SING N N 10 
A1B3W O1  C7  SING N N 11 
A1B3W O2  C7  DOUB N N 12 
A1B3W C7  N   SING N N 13 
A1B3W N   C8  SING N N 14 
A1B3W C8  C9  SING N N 15 
A1B3W C9  C10 SING N N 16 
A1B3W C10 C11 SING N N 17 
A1B3W C11 C12 SING N N 18 
A1B3W N1  C12 SING N N 19 
A1B3W C12 O3  DOUB N N 20 
A1B3W C13 C11 SING N N 21 
A1B3W N   C13 SING N N 22 
A1B3W N1  H13 SING N N 23 
A1B3W N1  H14 SING N N 24 
A1B3W C5  H6  SING N N 25 
A1B3W C8  H7  SING N N 26 
A1B3W C8  H8  SING N N 27 
A1B3W C10 H11 SING N N 28 
A1B3W C10 H12 SING N N 29 
A1B3W C13 H15 SING N N 30 
A1B3W C13 H16 SING N N 31 
A1B3W C11 H   SING N N 32 
A1B3W C9  H9  SING N N 33 
A1B3W C9  H10 SING N N 34 
A1B3W C   H2  SING N N 35 
A1B3W C   H3  SING N N 36 
A1B3W C   H1  SING N N 37 
A1B3W C3  H5  SING N N 38 
A1B3W C2  H4  SING N N 39 
# 
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 
A1B3W SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Oc1cc(Cl)ccc1OC"                                                                                            
A1B3W InChI            InChI                1.06    "InChI=1S/C14H17ClN2O4/c1-20-11-5-4-10(15)7-12(11)21-14(19)17-6-2-3-9(8-17)13(16)18/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,18)/t9-/m0/s1" 
A1B3W InChIKey         InChI                1.06    RWZFWMWMIABRNY-VIFPVBQESA-N                                                                                                       
A1B3W SMILES_CANONICAL CACTVS               3.385   "COc1ccc(Cl)cc1OC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                       
A1B3W SMILES           CACTVS               3.385   "COc1ccc(Cl)cc1OC(=O)N2CCC[CH](C2)C(N)=O"                                                                                         
A1B3W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1OC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                       
A1B3W SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1OC(=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 
A1B3W "SYSTEMATIC NAME" ACDLabs              14.52   "5-chloro-2-methoxyphenyl (3S)-3-carbamoylpiperidine-1-carboxylate"              
A1B3W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5-chloranyl-2-methoxy-phenyl) (3~{S})-3-aminocarbonylpiperidine-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3W "Create component" 2025-03-21 RCSB 
A1B3W "Initial release"  2025-04-02 RCSB 
# 
