data_A1BQM
# 
_chem_comp.id                                    A1BQM 
_chem_comp.name                                  "(3S)-N~1~-{2-[(propan-2-yl)oxy]phenyl}piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        305.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQM 
_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        7HXN 
_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 
A1BQM N1  N1  N 0 1 N N N N N N 8.750  15.490 21.667 1.775  1.297  -0.267 N1  A1BQM 1  
A1BQM C4  C1  C 0 1 Y N N N N N 6.158  11.428 24.916 -4.120 0.272  -0.066 C4  A1BQM 2  
A1BQM C5  C2  C 0 1 Y N N N N N 5.213  11.987 25.764 -4.515 1.597  -0.083 C5  A1BQM 3  
A1BQM C6  C3  C 0 1 Y N N N N N 5.005  13.356 25.780 -3.572 2.602  -0.190 C6  A1BQM 4  
A1BQM C7  C4  C 0 1 Y N N N N N 5.747  14.189 24.956 -2.229 2.288  -0.278 C7  A1BQM 5  
A1BQM C8  C5  C 0 1 Y N N N N N 6.719  13.644 24.118 -1.825 0.961  -0.262 C8  A1BQM 6  
A1BQM C10 C6  C 0 1 N N N N N N 9.731  16.115 22.572 2.795  2.339  -0.087 C10 A1BQM 7  
A1BQM C13 C7  C 0 1 N N S N N N 10.129 15.857 19.679 3.261  -0.533 0.364  C13 A1BQM 8  
A1BQM C15 C8  C 0 1 N N N N N N 8.749  16.050 20.311 2.206  -0.057 -0.640 C15 A1BQM 9  
A1BQM O2  O1  O 0 1 N N N N N N 9.671  17.424 17.914 4.995  -1.983 -0.315 O2  A1BQM 10 
A1BQM C14 C9  C 0 1 N N N N N N 10.173 16.340 18.241 3.811  -1.865 -0.079 C14 A1BQM 11 
A1BQM N2  N2  N 0 1 N N N N N N 10.758 15.520 17.374 2.988  -2.924 -0.211 N2  A1BQM 12 
A1BQM C12 C10 C 0 1 N N N N N N 11.171 16.567 20.565 4.395  0.492  0.430  C12 A1BQM 13 
A1BQM C11 C11 C 0 1 N N N N N N 11.136 16.015 21.993 3.843  1.836  0.910  C11 A1BQM 14 
A1BQM C9  C12 C 0 1 N N N N N N 7.755  14.655 22.068 0.469  1.576  -0.086 C9  A1BQM 15 
A1BQM O1  O2  O 0 1 N N N N N N 6.966  14.186 21.265 0.132  2.673  0.315  O1  A1BQM 16 
A1BQM N   N3  N 0 1 N N N N N N 7.656  14.442 23.413 -0.464 0.640  -0.352 N   A1BQM 17 
A1BQM C3  C13 C 0 1 Y N N N N N 6.897  12.253 24.087 -2.776 -0.051 -0.150 C3  A1BQM 18 
A1BQM O   O3  O 0 1 N N N N N N 7.775  11.803 23.129 -2.385 -1.354 -0.133 O   A1BQM 19 
A1BQM C1  C14 C 0 1 N N N N N N 8.941  11.040 23.525 -3.408 -2.335 0.050  C1  A1BQM 20 
A1BQM C2  C15 C 0 1 N N N N N N 9.302  10.053 22.462 -2.935 -3.676 -0.514 C2  A1BQM 21 
A1BQM C   C16 C 0 1 N N N N N N 10.035 12.013 23.795 -3.707 -2.487 1.543  C   A1BQM 22 
A1BQM H8  H1  H 0 1 N N N N N N 6.315  10.360 24.903 -4.859 -0.511 0.017  H8  A1BQM 23 
A1BQM H9  H2  H 0 1 N N N N N N 4.635  11.350 26.417 -5.563 1.847  -0.014 H9  A1BQM 24 
A1BQM H10 H3  H 0 1 N N N N N N 4.260  13.778 26.438 -3.886 3.635  -0.203 H10 A1BQM 25 
A1BQM H11 H4  H 0 1 N N N N N N 5.573  15.255 24.963 -1.494 3.075  -0.362 H11 A1BQM 26 
A1BQM H13 H5  H 0 1 N N N N N N 9.472  17.175 22.710 3.273  2.551  -1.044 H13 A1BQM 27 
A1BQM H14 H6  H 0 1 N N N N N N 9.704  15.602 23.544 2.328  3.245  0.299  H14 A1BQM 28 
A1BQM H   H7  H 0 1 N N N N N N 10.358 14.781 19.686 2.805  -0.637 1.349  H   A1BQM 29 
A1BQM H21 H8  H 0 1 N N N N N N 8.514  17.124 20.358 1.350  -0.732 -0.619 H21 A1BQM 30 
A1BQM H22 H9  H 0 1 N N N N N N 7.991  15.535 19.702 2.636  -0.041 -1.642 H22 A1BQM 31 
A1BQM H20 H10 H 0 1 N N N N N N 10.808 15.768 16.406 2.042  -2.829 -0.021 H20 A1BQM 32 
A1BQM H19 H11 H 0 1 N N N N N N 11.149 14.655 17.689 3.342  -3.781 -0.495 H19 A1BQM 33 
A1BQM H17 H12 H 0 1 N N N N N N 10.950 17.644 20.589 5.159  0.144  1.125  H17 A1BQM 34 
A1BQM H18 H13 H 0 1 N N N N N N 12.173 16.408 20.141 4.834  0.613  -0.561 H18 A1BQM 35 
A1BQM H15 H14 H 0 1 N N N N N N 11.828 16.594 22.622 4.656  2.559  0.980  H15 A1BQM 36 
A1BQM H16 H15 H 0 1 N N N N N N 11.448 14.960 21.981 3.382  1.711  1.890  H16 A1BQM 37 
A1BQM H12 H16 H 0 1 N N N N N N 8.335  14.912 23.977 -0.192 -0.256 -0.605 H12 A1BQM 38 
A1BQM H4  H17 H 0 1 N N N N N N 8.719  10.492 24.453 -4.312 -2.020 -0.471 H4  A1BQM 39 
A1BQM H6  H18 H 0 1 N N N N N N 8.462  9.361  22.303 -2.031 -3.991 0.007  H6  A1BQM 40 
A1BQM H5  H19 H 0 1 N N N N N N 9.520  10.587 21.525 -3.715 -4.425 -0.375 H5  A1BQM 41 
A1BQM H7  H20 H 0 1 N N N N N N 10.190 9.485  22.775 -2.721 -3.568 -1.578 H7  A1BQM 42 
A1BQM H1  H21 H 0 1 N N N N N N 9.718  12.713 24.582 -2.803 -2.803 2.064  H1  A1BQM 43 
A1BQM H2  H22 H 0 1 N N N N N N 10.933 11.472 24.126 -4.044 -1.532 1.945  H2  A1BQM 44 
A1BQM H3  H23 H 0 1 N N N N N N 10.263 12.573 22.876 -4.487 -3.236 1.683  H3  A1BQM 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 
A1BQM C   C1  SING N N 1  
A1BQM C2  C1  SING N N 2  
A1BQM C1  O   SING N N 3  
A1BQM O   C3  SING N N 4  
A1BQM C3  C4  DOUB Y N 5  
A1BQM C4  C5  SING Y N 6  
A1BQM C5  C6  DOUB Y N 7  
A1BQM C6  C7  SING Y N 8  
A1BQM C7  C8  DOUB Y N 9  
A1BQM C3  C8  SING Y N 10 
A1BQM C8  N   SING N N 11 
A1BQM N   C9  SING N N 12 
A1BQM O1  C9  DOUB N N 13 
A1BQM C9  N1  SING N N 14 
A1BQM N1  C10 SING N N 15 
A1BQM C10 C11 SING N N 16 
A1BQM C11 C12 SING N N 17 
A1BQM C12 C13 SING N N 18 
A1BQM C13 C14 SING N N 19 
A1BQM N2  C14 SING N N 20 
A1BQM C14 O2  DOUB N N 21 
A1BQM C15 C13 SING N N 22 
A1BQM N1  C15 SING N N 23 
A1BQM C4  H8  SING N N 24 
A1BQM C5  H9  SING N N 25 
A1BQM C6  H10 SING N N 26 
A1BQM C7  H11 SING N N 27 
A1BQM C10 H13 SING N N 28 
A1BQM C10 H14 SING N N 29 
A1BQM C13 H   SING N N 30 
A1BQM C15 H21 SING N N 31 
A1BQM C15 H22 SING N N 32 
A1BQM N2  H20 SING N N 33 
A1BQM N2  H19 SING N N 34 
A1BQM C12 H17 SING N N 35 
A1BQM C12 H18 SING N N 36 
A1BQM C11 H15 SING N N 37 
A1BQM C11 H16 SING N N 38 
A1BQM N   H12 SING N N 39 
A1BQM C1  H4  SING N N 40 
A1BQM C2  H6  SING N N 41 
A1BQM C2  H5  SING N N 42 
A1BQM C2  H7  SING N N 43 
A1BQM C   H1  SING N N 44 
A1BQM C   H2  SING N N 45 
A1BQM C   H3  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 
A1BQM SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1OC(C)C)N1CCCC(C1)C(N)=O"                                                                                                                
A1BQM InChI            InChI                1.06    "InChI=1S/C16H23N3O3/c1-11(2)22-14-8-4-3-7-13(14)18-16(21)19-9-5-6-12(10-19)15(17)20/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H2,17,20)(H,18,21)/t12-/m0/s1" 
A1BQM InChIKey         InChI                1.06    LHHFKNNKVNZWBU-LBPRGKRZSA-N                                                                                                                           
A1BQM SMILES_CANONICAL CACTVS               3.385   "CC(C)Oc1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                                           
A1BQM SMILES           CACTVS               3.385   "CC(C)Oc1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                                             
A1BQM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)Oc1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                           
A1BQM SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)Oc1ccccc1NC(=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 
A1BQM "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-{2-[(propan-2-yl)oxy]phenyl}piperidine-1,3-dicarboxamide" 
A1BQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-propan-2-yloxyphenyl)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 
A1BQM "Create component" 2025-01-13 RCSB 
A1BQM "Initial release"  2025-02-26 RCSB 
# 
