data_A1BQB
# 
_chem_comp.id                                    A1BQB 
_chem_comp.name                                  "(3S)-1-[(1R)-7-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 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                        288.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQB 
_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        7HZ2 
_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 
A1BQB N1  N1  N 0 1 N N N N N N 25.280 13.843 10.578 1.082  0.056  -0.549 N1  A1BQB 1  
A1BQB C4  C1  C 0 1 N N N N N N 24.268 14.596 9.813  1.310  1.152  -1.500 C4  A1BQB 2  
A1BQB C5  C2  C 0 1 N N N N N N 25.947 12.757 10.148 -0.147 -0.171 -0.044 C5  A1BQB 3  
A1BQB C6  C3  C 0 1 N N R N N N 25.516 12.138 8.822  -1.280 0.768  -0.370 C6  A1BQB 4  
A1BQB C7  C4  C 0 1 N N N N N N 24.352 11.112 9.032  -1.279 1.966  0.604  C7  A1BQB 5  
A1BQB C8  C5  C 0 1 N N N N N N 25.020 9.750  9.183  -2.786 2.256  0.773  C8  A1BQB 6  
A1BQB C10 C6  C 0 1 Y N N N N N 27.117 8.928  7.866  -4.759 0.516  0.813  C10 A1BQB 7  
A1BQB C13 C7  C 0 1 Y N N N N N 27.756 11.613 7.534  -3.033 -1.196 -0.499 C13 A1BQB 8  
A1BQB C15 C8  C 0 1 N N N N N N 25.419 14.285 11.967 2.218  -0.793 -0.163 C15 A1BQB 9  
A1BQB O1  O1  O 0 1 N N N N N N 26.826 12.256 10.812 -0.341 -1.131 0.671  O1  A1BQB 10 
A1BQB C3  C9  C 0 1 N N N N N N 22.906 14.539 10.489 2.451  2.030  -0.976 C3  A1BQB 11 
A1BQB C2  C10 C 0 1 N N N N N N 23.012 15.007 11.947 3.681  1.159  -0.715 C2  A1BQB 12 
A1BQB C1  C11 C 0 1 N N S N N N 24.075 14.152 12.683 3.350  0.103  0.349  C1  A1BQB 13 
A1BQB C   C12 C 0 1 N N N N N N 24.238 14.592 14.126 4.574  -0.732 0.627  C   A1BQB 14 
A1BQB O   O2  O 0 1 N N N N N N 24.715 15.694 14.408 4.547  -1.929 0.436  O   A1BQB 15 
A1BQB N   N2  N 0 1 N N N N N N 23.861 13.702 15.048 5.698  -0.148 1.087  N   A1BQB 16 
A1BQB C14 C13 C 0 1 Y N N N N N 26.601 11.257 8.228  -2.611 0.081  -0.151 C14 A1BQB 17 
A1BQB C9  C14 C 0 1 Y N N N N N 26.288 9.912  8.393  -3.476 0.935  0.506  C9  A1BQB 18 
A1BQB O2  O3  O 0 1 N N N N N N 28.074 12.931 7.429  -2.184 -2.039 -1.145 O2  A1BQB 19 
A1BQB C12 C15 C 0 1 Y N N N N N 28.568 10.628 6.977  -4.319 -1.612 -0.190 C12 A1BQB 20 
A1BQB C11 C16 C 0 1 Y N N N N N 28.251 9.286  7.153  -5.180 -0.754 0.466  C11 A1BQB 21 
A1BQB H9  H1  H 0 1 N N N N N N 24.186 14.163 8.805  1.582  0.742  -2.473 H9  A1BQB 22 
A1BQB H8  H2  H 0 1 N N N N N N 24.586 15.646 9.736  0.402  1.748  -1.596 H8  A1BQB 23 
A1BQB H1  H3  H 0 1 N N N N N N 25.211 12.918 8.109  -1.198 1.117  -1.399 H1  A1BQB 24 
A1BQB H10 H4  H 0 1 N N N N N N 23.781 11.361 9.939  -0.828 1.690  1.557  H10 A1BQB 25 
A1BQB H11 H5  H 0 1 N N N N N N 23.678 11.114 8.162  -0.767 2.822  0.164  H11 A1BQB 26 
A1BQB H12 H6  H 0 1 N N N N N N 25.236 9.530  10.239 -2.994 2.592  1.789  H12 A1BQB 27 
A1BQB H13 H7  H 0 1 N N N N N N 24.391 8.951  8.763  -3.110 3.005  0.051  H13 A1BQB 28 
A1BQB H14 H8  H 0 1 N N N N N N 26.878 7.885  8.012  -5.435 1.184  1.326  H14 A1BQB 29 
A1BQB H19 H9  H 0 1 N N N N N N 26.169 13.662 12.476 1.910  -1.479 0.626  H19 A1BQB 30 
A1BQB H18 H10 H 0 1 N N N N N N 25.742 15.336 11.986 2.561  -1.360 -1.028 H18 A1BQB 31 
A1BQB H7  H11 H 0 1 N N N N N N 22.533 13.504 10.467 2.695  2.791  -1.718 H7  A1BQB 32 
A1BQB H6  H12 H 0 1 N N N N N N 22.206 15.193 9.949  2.142  2.512  -0.049 H6  A1BQB 33 
A1BQB H5  H13 H 0 1 N N N N N N 22.037 14.888 12.443 3.974  0.658  -1.637 H5  A1BQB 34 
A1BQB H4  H14 H 0 1 N N N N N N 23.310 16.066 11.972 4.502  1.785  -0.364 H4  A1BQB 35 
A1BQB H   H15 H 0 1 N N N N N N 23.759 13.099 12.660 3.031  0.598  1.266  H   A1BQB 36 
A1BQB H3  H16 H 0 1 N N N N N N 23.960 13.916 16.020 5.720  0.810  1.240  H3  A1BQB 37 
A1BQB H2  H17 H 0 1 N N N N N N 23.479 12.822 14.766 6.485  -0.685 1.266  H2  A1BQB 38 
A1BQB H17 H18 H 0 1 N N N N N N 27.411 13.453 7.865  -1.709 -2.644 -0.558 H17 A1BQB 39 
A1BQB H16 H19 H 0 1 N N N N N N 29.443 10.907 6.409  -4.646 -2.605 -0.460 H16 A1BQB 40 
A1BQB H15 H20 H 0 1 N N N N N N 28.889 8.522  6.734  -6.182 -1.076 0.708  H15 A1BQB 41 
# 
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 
A1BQB N   C   SING N N 1  
A1BQB O   C   DOUB N N 2  
A1BQB C   C1  SING N N 3  
A1BQB C1  C2  SING N N 4  
A1BQB C2  C3  SING N N 5  
A1BQB C3  C4  SING N N 6  
A1BQB C4  N1  SING N N 7  
A1BQB N1  C5  SING N N 8  
A1BQB C5  O1  DOUB N N 9  
A1BQB C6  C5  SING N N 10 
A1BQB C6  C7  SING N N 11 
A1BQB C7  C8  SING N N 12 
A1BQB C8  C9  SING N N 13 
A1BQB C9  C10 DOUB Y N 14 
A1BQB C10 C11 SING Y N 15 
A1BQB C11 C12 DOUB Y N 16 
A1BQB C12 C13 SING Y N 17 
A1BQB O2  C13 SING N N 18 
A1BQB C13 C14 DOUB Y N 19 
A1BQB C9  C14 SING Y N 20 
A1BQB C14 C6  SING N N 21 
A1BQB C15 N1  SING N N 22 
A1BQB C1  C15 SING N N 23 
A1BQB C4  H9  SING N N 24 
A1BQB C4  H8  SING N N 25 
A1BQB C6  H1  SING N N 26 
A1BQB C7  H10 SING N N 27 
A1BQB C7  H11 SING N N 28 
A1BQB C8  H12 SING N N 29 
A1BQB C8  H13 SING N N 30 
A1BQB C10 H14 SING N N 31 
A1BQB C15 H19 SING N N 32 
A1BQB C15 H18 SING N N 33 
A1BQB C3  H7  SING N N 34 
A1BQB C3  H6  SING N N 35 
A1BQB C2  H5  SING N N 36 
A1BQB C2  H4  SING N N 37 
A1BQB C1  H   SING N N 38 
A1BQB N   H3  SING N N 39 
A1BQB N   H2  SING N N 40 
A1BQB O2  H17 SING N N 41 
A1BQB C12 H16 SING N N 42 
A1BQB C11 H15 SING N N 43 
# 
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 
A1BQB SMILES           ACDLabs              14.52   "O=C(C1CCc2cccc(O)c21)N1CCCC(C1)C(N)=O"                                                                                                    
A1BQB InChI            InChI                1.06    "InChI=1S/C16H20N2O3/c17-15(20)11-4-2-8-18(9-11)16(21)12-7-6-10-3-1-5-13(19)14(10)12/h1,3,5,11-12,19H,2,4,6-9H2,(H2,17,20)/t11-,12+/m0/s1" 
A1BQB InChIKey         InChI                1.06    ICZSVGPDCFQROW-NWDGAFQWSA-N                                                                                                                
A1BQB SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCc3cccc(O)c23"                                                                                           
A1BQB SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCc3cccc(O)c23"                                                                                              
A1BQB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)O)[C@@H](CC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                      
A1BQB SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)O)C(CC2)C(=O)N3CCCC(C3)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 
A1BQB "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1R)-7-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]piperidine-3-carboxamide"              
A1BQB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(1~{R})-7-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]carbonyl]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 
A1BQB "Create component" 2025-01-13 RCSB 
A1BQB "Initial release"  2025-02-26 RCSB 
# 
