data_A1BSH
# 
_chem_comp.id                                    A1BSH 
_chem_comp.name                                  "(3S)-1-[(1R)-7-bromo-2,3-dihydro-1H-indene-1-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 Br N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        351.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSH 
_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        7HX6 
_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 
A1BSH N1  N1  N  0 1 N N N N N N 9.238  14.709 22.015 1.401  1.106  0.374  N1  A1BSH 1  
A1BSH C4  C1  C  0 1 N N N N N N 10.219 15.449 22.834 1.636  1.035  1.823  C4  A1BSH 2  
A1BSH C5  C2  C  0 1 N N N N N N 8.438  13.728 22.482 0.149  1.209  -0.114 C5  A1BSH 3  
A1BSH C6  C3  C  0 1 N N S N N N 8.528  13.390 23.970 -1.032 1.126  0.818  C6  A1BSH 4  
A1BSH C7  C4  C  0 1 N N N N N N 7.768  14.417 24.876 -1.476 2.540  1.247  C7  A1BSH 5  
A1BSH C8  C5  C  0 1 N N N N N N 6.428  13.775 25.244 -2.556 2.881  0.197  C8  A1BSH 6  
A1BSH C10 C6  C  0 1 Y N N N N N 5.999  11.229 25.601 -4.273 1.235  -0.929 C10 A1BSH 7  
A1BSH C13 C7  C  0 1 Y N N N N N 8.227  10.796 24.030 -2.525 -0.780 -0.216 C13 A1BSH 8  
A1BSH C15 C8  C  0 1 N N N N N N 9.167  15.140 20.616 2.557  1.069  -0.532 C15 A1BSH 9  
A1BSH BR  BR1 BR 0 0 N N N N N N 9.780  10.472 22.983 -1.329 -2.161 0.272  BR  A1BSH 10 
A1BSH C12 C9  C  0 1 Y N N N N N 7.519  9.712  24.522 -3.694 -1.086 -0.888 C12 A1BSH 11 
A1BSH C11 C10 C  0 1 Y N N N N N 6.400  9.940  25.314 -4.569 -0.077 -1.244 C11 A1BSH 12 
A1BSH C14 C11 C  0 1 Y N N N N N 7.842  12.095 24.315 -2.227 0.536  0.100  C14 A1BSH 13 
A1BSH C9  C12 C  0 1 Y N N N N N 6.710  12.306 25.090 -3.103 1.544  -0.257 C9  A1BSH 14 
A1BSH O1  O1  O  0 1 N N N N N N 7.629  13.180 21.754 -0.027 1.367  -1.303 O1  A1BSH 15 
A1BSH C3  C13 C  0 1 N N N N N N 11.610 15.406 22.243 2.484  -0.205 2.125  C3  A1BSH 16 
A1BSH C2  C14 C  0 1 N N N N N N 11.585 15.888 20.792 3.761  -0.162 1.282  C2  A1BSH 17 
A1BSH C1  C15 C  0 1 N N S N N N 10.565 15.062 19.990 3.397  -0.171 -0.209 C1  A1BSH 18 
A1BSH C   C16 C  0 1 N N N N N N 10.490 15.524 18.546 4.658  -0.161 -1.035 C   A1BSH 19 
A1BSH O   O2  O  0 1 N N N N N N 10.064 16.644 18.256 4.868  0.748  -1.809 O   A1BSH 20 
A1BSH N   N2  N  0 1 N N N N N N 10.850 14.636 17.630 5.552  -1.162 -0.912 N   A1BSH 21 
A1BSH H9  H1  H  0 1 N N N N N N 10.248 15.003 23.839 2.166  1.929  2.151  H9  A1BSH 22 
A1BSH H8  H2  H  0 1 N N N N N N 9.898  16.499 22.907 0.682  0.963  2.345  H8  A1BSH 23 
A1BSH H1  H3  H  0 1 N N N N N N 9.583  13.349 24.277 -0.781 0.527  1.694  H1  A1BSH 24 
A1BSH H10 H4  H  0 1 N N N N N N 8.351  14.624 25.785 -1.903 2.526  2.250  H10 A1BSH 25 
A1BSH H11 H5  H  0 1 N N N N N N 7.600  15.355 24.327 -0.644 3.242  1.188  H11 A1BSH 26 
A1BSH H12 H6  H  0 1 N N N N N N 6.143  14.018 26.278 -3.347 3.480  0.649  H12 A1BSH 27 
A1BSH H13 H7  H  0 1 N N N N N N 5.631  14.100 24.558 -2.111 3.413  -0.644 H13 A1BSH 28 
A1BSH H14 H8  H  0 1 N N N N N N 5.133  11.400 26.223 -4.957 2.023  -1.208 H14 A1BSH 29 
A1BSH H18 H9  H  0 1 N N N N N N 8.480  14.483 20.063 2.211  1.017  -1.564 H18 A1BSH 30 
A1BSH H17 H10 H  0 1 N N N N N N 8.801  16.176 20.569 3.159  1.967  -0.393 H17 A1BSH 31 
A1BSH H16 H11 H  0 1 N N N N N N 7.832  8.704  24.293 -3.923 -2.112 -1.133 H16 A1BSH 32 
A1BSH H15 H12 H  0 1 N N N N N N 5.841  9.104  25.707 -5.483 -0.314 -1.768 H15 A1BSH 33 
A1BSH H7  H13 H  0 1 N N N N N N 11.986 14.373 22.276 2.747  -0.217 3.182  H7  A1BSH 34 
A1BSH H6  H14 H  0 1 N N N N N N 12.274 16.057 22.830 1.917  -1.102 1.880  H6  A1BSH 35 
A1BSH H5  H15 H  0 1 N N N N N N 12.584 15.766 20.349 4.316  0.749  1.510  H5  A1BSH 36 
A1BSH H4  H16 H  0 1 N N N N N N 11.299 16.950 20.764 4.378  -1.030 1.513  H4  A1BSH 37 
A1BSH H   H17 H  0 1 N N N N N N 10.889 14.011 20.002 2.820  -1.067 -0.437 H   A1BSH 38 
A1BSH H2  H18 H  0 1 N N N N N N 10.781 14.864 16.659 5.384  -1.889 -0.292 H2  A1BSH 39 
A1BSH H3  H19 H  0 1 N N N N N N 11.190 13.738 17.910 6.363  -1.156 -1.443 H3  A1BSH 40 
# 
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 
A1BSH N   C   SING N N 1  
A1BSH O   C   DOUB N N 2  
A1BSH C   C1  SING N N 3  
A1BSH C1  C2  SING N N 4  
A1BSH C2  C3  SING N N 5  
A1BSH C3  C4  SING N N 6  
A1BSH C4  N1  SING N N 7  
A1BSH N1  C5  SING N N 8  
A1BSH O1  C5  DOUB N N 9  
A1BSH C5  C6  SING N N 10 
A1BSH C6  C7  SING N N 11 
A1BSH C7  C8  SING N N 12 
A1BSH C8  C9  SING N N 13 
A1BSH C9  C10 DOUB Y N 14 
A1BSH C10 C11 SING Y N 15 
A1BSH C11 C12 DOUB Y N 16 
A1BSH C12 C13 SING Y N 17 
A1BSH C13 BR  SING N N 18 
A1BSH C14 C13 DOUB Y N 19 
A1BSH C9  C14 SING Y N 20 
A1BSH C6  C14 SING N N 21 
A1BSH C15 N1  SING N N 22 
A1BSH C1  C15 SING N N 23 
A1BSH C4  H9  SING N N 24 
A1BSH C4  H8  SING N N 25 
A1BSH C6  H1  SING N N 26 
A1BSH C7  H10 SING N N 27 
A1BSH C7  H11 SING N N 28 
A1BSH C8  H12 SING N N 29 
A1BSH C8  H13 SING N N 30 
A1BSH C10 H14 SING N N 31 
A1BSH C15 H18 SING N N 32 
A1BSH C15 H17 SING N N 33 
A1BSH C12 H16 SING N N 34 
A1BSH C11 H15 SING N N 35 
A1BSH C3  H7  SING N N 36 
A1BSH C3  H6  SING N N 37 
A1BSH C2  H5  SING N N 38 
A1BSH C2  H4  SING N N 39 
A1BSH C1  H   SING N N 40 
A1BSH N   H2  SING N N 41 
A1BSH N   H3  SING N N 42 
# 
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 
A1BSH SMILES           ACDLabs              14.52   "O=C(C1CCc2cccc(Br)c21)N1CCCC(C1)C(N)=O"                                                                                                  
A1BSH InChI            InChI                1.06    "InChI=1S/C16H19BrN2O2/c17-13-5-1-3-10-6-7-12(14(10)13)16(21)19-8-2-4-11(9-19)15(18)20/h1,3,5,11-12H,2,4,6-9H2,(H2,18,20)/t11-,12?/m0/s1" 
A1BSH InChIKey         InChI                1.06    AXUVEMNCADPROP-PXYINDEMSA-N                                                                                                               
A1BSH SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCc3cccc(Br)c23"                                                                                          
A1BSH SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCc3cccc(Br)c23"                                                                                            
A1BSH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)Br)[C@H](CC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                     
A1BSH SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)Br)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 
A1BSH "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1R)-7-bromo-2,3-dihydro-1H-indene-1-carbonyl]piperidine-3-carboxamide"                
A1BSH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(1~{S})-7-bromanyl-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 
A1BSH "Create component" 2025-01-14 RCSB 
A1BSH "Initial release"  2025-02-26 RCSB 
# 
