data_A1BP7
# 
_chem_comp.id                                    A1BP7 
_chem_comp.name                                  "(3S)-1-[(4R)-6-chloro-3,4-dihydro-2H-1-benzopyran-4-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 Cl 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                        322.787 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP7 
_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        7HXE 
_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 
A1BP7 N1  N1  N  0 1 N N N N N N 9.810  13.924 22.359 1.526  1.004  -0.180 N1  A1BP7 1  
A1BP7 C4  C1  C  0 1 N N N N N N 10.857 14.642 23.107 1.794  1.889  0.961  C4  A1BP7 2  
A1BP7 C5  C2  C  0 1 N N N N N N 9.024  12.931 22.833 0.265  0.796  -0.607 C5  A1BP7 3  
A1BP7 C6  C3  C  0 1 N N S N N N 9.071  12.620 24.328 -0.896 1.374  0.161  C6  A1BP7 4  
A1BP7 C7  C4  C  0 1 N N N N N N 8.076  13.529 25.098 -1.290 2.722  -0.449 C7  A1BP7 5  
A1BP7 C8  C5  C  0 1 N N N N N N 7.533  12.835 26.320 -2.637 3.145  0.150  C8  A1BP7 6  
A1BP7 C10 C6  C  0 1 Y N N N N N 7.666  9.311  25.595 -4.409 -0.024 -0.156 C10 A1BP7 7  
A1BP7 C13 C7  C  0 1 Y N N N N N 9.569  10.189 23.775 -1.830 -0.933 0.236  C13 A1BP7 8  
A1BP7 C15 C8  C  0 1 N N N N N N 9.665  14.403 20.982 2.660  0.353  -0.851 C15 A1BP7 9  
A1BP7 CL  CL1 CL 0 0 N N N N N N 10.240 7.692  23.015 -2.575 -3.532 0.361  CL  A1BP7 10 
A1BP7 C12 C9  C  0 1 Y N N N N N 9.337  8.844  23.963 -2.878 -1.832 0.183  C12 A1BP7 11 
A1BP7 C11 C10 C  0 1 Y N N N N N 8.396  8.393  24.859 -4.170 -1.376 -0.013 C11 A1BP7 12 
A1BP7 C14 C11 C  0 1 Y N N N N N 8.832  11.131 24.494 -2.065 0.425  0.093  C14 A1BP7 13 
A1BP7 C9  C12 C  0 1 Y N N N N N 7.870  10.669 25.394 -3.355 0.883  -0.106 C9  A1BP7 14 
A1BP7 O2  O1  O  0 1 N N N N N N 7.003  11.509 26.046 -3.629 2.204  -0.262 O2  A1BP7 15 
A1BP7 O1  O2  O  0 1 N N N N N N 8.252  12.328 22.106 0.064  0.145  -1.610 O1  A1BP7 16 
A1BP7 C3  C13 C  0 1 N N N N N N 12.210 14.526 22.419 2.630  1.125  1.993  C3  A1BP7 17 
A1BP7 C2  C14 C  0 1 N N N N N N 12.110 14.922 20.944 3.887  0.573  1.317  C2  A1BP7 18 
A1BP7 C1  C15 C  0 1 N N S N N N 10.978 14.163 20.238 3.488  -0.397 0.197  C1  A1BP7 19 
A1BP7 C   C16 C  0 1 N N N N N N 10.920 14.504 18.759 4.729  -0.962 -0.444 C   A1BP7 20 
A1BP7 O   O3  O  0 1 N N N N N N 11.097 13.637 17.902 4.936  -0.786 -1.626 O   A1BP7 21 
A1BP7 N   N2  N  0 1 N N N N N N 10.676 15.768 18.461 5.610  -1.664 0.296  N   A1BP7 22 
A1BP7 H8  H1  H  0 1 N N N N N N 10.932 14.215 24.118 2.345  2.766  0.622  H8  A1BP7 23 
A1BP7 H9  H2  H  0 1 N N N N N N 10.581 15.705 23.178 0.851  2.201  1.411  H9  A1BP7 24 
A1BP7 H1  H3  H  0 1 N N N N N N 10.084 12.848 24.692 -0.606 1.518  1.202  H1  A1BP7 25 
A1BP7 H10 H4  H  0 1 N N N N N N 8.596  14.447 25.409 -0.532 3.468  -0.212 H10 A1BP7 26 
A1BP7 H11 H5  H  0 1 N N N N N N 7.240  13.789 24.432 -1.384 2.622  -1.530 H11 A1BP7 27 
A1BP7 H12 H6  H  0 1 N N N N N N 8.345  12.740 27.056 -2.569 3.154  1.238  H12 A1BP7 28 
A1BP7 H13 H7  H  0 1 N N N N N N 6.726  13.452 26.741 -2.902 4.140  -0.209 H13 A1BP7 29 
A1BP7 H14 H8  H  0 1 N N N N N N 6.942  8.972  26.321 -5.418 0.331  -0.309 H14 A1BP7 30 
A1BP7 H16 H9  H  0 1 N N N N N N 10.321 10.514 23.071 -0.822 -1.290 0.389  H16 A1BP7 31 
A1BP7 H18 H10 H  0 1 N N N N N N 8.852  13.855 20.483 2.289  -0.350 -1.596 H18 A1BP7 32 
A1BP7 H17 H11 H  0 1 N N N N N N 9.434  15.478 20.987 3.279  1.108  -1.337 H17 A1BP7 33 
A1BP7 H15 H12 H  0 1 N N N N N N 8.228  7.334  24.987 -4.990 -2.077 -0.053 H15 A1BP7 34 
A1BP7 H7  H13 H  0 1 N N N N N N 12.562 13.486 22.489 2.916  1.798  2.800  H7  A1BP7 35 
A1BP7 H6  H14 H  0 1 N N N N N N 12.928 15.191 22.922 2.043  0.301  2.398  H6  A1BP7 36 
A1BP7 H5  H15 H  0 1 N N N N N N 13.063 14.690 20.445 4.461  1.396  0.891  H5  A1BP7 37 
A1BP7 H4  H16 H  0 1 N N N N N N 11.914 16.002 20.876 4.496  0.049  2.054  H4  A1BP7 38 
A1BP7 H   H17 H  0 1 N N N N N N 11.207 13.090 20.319 2.892  -1.209 0.614  H   A1BP7 39 
A1BP7 H2  H18 H  0 1 N N N N N N 10.628 16.056 17.505 5.445  -1.806 1.241  H2  A1BP7 40 
A1BP7 H3  H19 H  0 1 N N N N N N 10.539 16.437 19.192 6.409  -2.028 -0.117 H3  A1BP7 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 
A1BP7 N   C   SING N N 1  
A1BP7 O   C   DOUB N N 2  
A1BP7 C   C1  SING N N 3  
A1BP7 C1  C2  SING N N 4  
A1BP7 C2  C3  SING N N 5  
A1BP7 C3  C4  SING N N 6  
A1BP7 C4  N1  SING N N 7  
A1BP7 N1  C5  SING N N 8  
A1BP7 O1  C5  DOUB N N 9  
A1BP7 C5  C6  SING N N 10 
A1BP7 C6  C7  SING N N 11 
A1BP7 C7  C8  SING N N 12 
A1BP7 C8  O2  SING N N 13 
A1BP7 O2  C9  SING N N 14 
A1BP7 C9  C10 DOUB Y N 15 
A1BP7 C10 C11 SING Y N 16 
A1BP7 C11 C12 DOUB Y N 17 
A1BP7 C12 CL  SING N N 18 
A1BP7 C13 C12 SING Y N 19 
A1BP7 C14 C13 DOUB Y N 20 
A1BP7 C9  C14 SING Y N 21 
A1BP7 C6  C14 SING N N 22 
A1BP7 C15 N1  SING N N 23 
A1BP7 C1  C15 SING N N 24 
A1BP7 C4  H8  SING N N 25 
A1BP7 C4  H9  SING N N 26 
A1BP7 C6  H1  SING N N 27 
A1BP7 C7  H10 SING N N 28 
A1BP7 C7  H11 SING N N 29 
A1BP7 C8  H12 SING N N 30 
A1BP7 C8  H13 SING N N 31 
A1BP7 C10 H14 SING N N 32 
A1BP7 C13 H16 SING N N 33 
A1BP7 C15 H18 SING N N 34 
A1BP7 C15 H17 SING N N 35 
A1BP7 C11 H15 SING N N 36 
A1BP7 C3  H7  SING N N 37 
A1BP7 C3  H6  SING N N 38 
A1BP7 C2  H5  SING N N 39 
A1BP7 C2  H4  SING N N 40 
A1BP7 C1  H   SING N N 41 
A1BP7 N   H2  SING N N 42 
A1BP7 N   H3  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 
A1BP7 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)C1CCOc2ccc(Cl)cc21"                                                                                                      
A1BP7 InChI            InChI                1.06    "InChI=1S/C16H19ClN2O3/c17-11-3-4-14-13(8-11)12(5-7-22-14)16(21)19-6-1-2-10(9-19)15(18)20/h3-4,8,10,12H,1-2,5-7,9H2,(H2,18,20)/t10-,12+/m0/s1" 
A1BP7 InChIKey         InChI                1.06    BPTVIAUUXZRLLA-CMPLNLGQSA-N                                                                                                                    
A1BP7 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCOc3ccc(Cl)cc23"                                                                                              
A1BP7 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCOc3ccc(Cl)cc23"                                                                                                
A1BP7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1Cl)[C@H](CCO2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                           
A1BP7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1Cl)C(CCO2)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 
A1BP7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4R)-6-chloro-3,4-dihydro-2H-1-benzopyran-4-carbonyl]piperidine-3-carboxamide"            
A1BP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(4~{S})-6-chloranyl-3,4-dihydro-2~{H}-chromen-4-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 
A1BP7 "Create component" 2025-01-13 RCSB 
A1BP7 "Initial release"  2025-02-26 RCSB 
# 
