data_A1BN3
# 
_chem_comp.id                                    A1BN3 
_chem_comp.name                                  "(3S)-1-({3-[(cyclopropylmethyl)(ethyl)carbamoyl]phenyl}acetyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H29 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        371.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN3 
_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        7HWJ 
_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 
A1BN3 N1  N1  N 0 1 N N N N N N 10.197 14.046 22.245 3.108  0.485  0.325  N1  A1BN3 1  
A1BN3 C4  C1  C 0 1 N N N N N N 7.892  12.384 30.340 -7.528 -0.084 -0.751 C4  A1BN3 2  
A1BN3 C5  C2  C 0 1 N N N N N N 6.906  12.908 31.338 -7.872 1.371  -0.428 C5  A1BN3 3  
A1BN3 C6  C3  C 0 1 N N N N N N 6.107  14.001 26.705 -3.606 -0.489 -0.622 C6  A1BN3 4  
A1BN3 C7  C4  C 0 1 Y N N N N N 6.943  12.833 26.274 -2.459 -1.112 0.072  C7  A1BN3 5  
A1BN3 C8  C5  C 0 1 Y N N N N N 6.679  11.530 26.684 -2.496 -2.465 0.413  C8  A1BN3 6  
A1BN3 C10 C6  C 0 1 Y N N N N N 8.461  10.720 25.298 -0.310 -2.279 1.373  C10 A1BN3 7  
A1BN3 C13 C7  C 0 1 N N N N N N 9.430  13.010 22.654 1.938  -0.179 0.240  C13 A1BN3 8  
A1BN3 C15 C8  C 0 1 N N N N N N 12.606 14.669 22.212 4.793  0.815  2.059  C15 A1BN3 9  
A1BN3 C17 C9  C 0 1 N N S N N N 11.248 14.513 20.096 5.435  -0.022 -0.208 C17 A1BN3 10 
A1BN3 C20 C10 C 0 1 Y N N N N N 7.980  13.064 25.370 -1.331 -0.351 0.385  C20 A1BN3 11 
A1BN3 O2  O1  O 0 1 N N N N N N 10.653 16.108 18.396 7.449  0.756  -1.160 O2  A1BN3 12 
A1BN3 C18 C11 C 0 1 N N N N N N 11.077 14.975 18.659 6.478  0.041  -1.293 C18 A1BN3 13 
A1BN3 N2  N2  N 0 1 N N N N N N 11.381 14.081 17.734 6.333  -0.696 -2.412 N2  A1BN3 14 
A1BN3 C16 C12 C 0 1 N N N N N N 12.384 15.253 20.815 5.836  0.904  0.942  C16 A1BN3 15 
A1BN3 C14 C13 C 0 1 N N N N N N 11.301 14.645 23.017 3.435  1.274  1.520  C14 A1BN3 16 
A1BN3 C19 C14 C 0 1 N N N N N N 9.975  14.653 20.930 4.083  0.428  -0.772 C19 A1BN3 17 
A1BN3 O1  O2  O 0 1 N N N N N N 8.427  12.671 22.050 1.680  -0.828 -0.752 O1  A1BN3 18 
A1BN3 C12 C15 C 0 1 N N N N N N 9.876  12.278 23.907 0.951  -0.116 1.377  C12 A1BN3 19 
A1BN3 C11 C16 C 0 1 Y N N N N N 8.743  12.012 24.872 -0.264 -0.938 1.033  C11 A1BN3 20 
A1BN3 C9  C17 C 0 1 Y N N N N N 7.442  10.481 26.204 -1.422 -3.040 1.061  C9  A1BN3 21 
A1BN3 O   O3  O 0 1 N N N N N N 6.012  14.956 25.950 -4.126 -1.055 -1.564 O   A1BN3 22 
A1BN3 N   N3  N 0 1 N N N N N N 5.534  13.998 27.937 -4.075 0.705  -0.211 N   A1BN3 23 
A1BN3 C1  C18 C 0 1 N N N N N N 4.676  15.129 28.330 -3.372 1.446  0.840  C1  A1BN3 24 
A1BN3 C   C19 C 0 1 N N N N N N 3.266  14.980 27.822 -2.461 2.496  0.202  C   A1BN3 25 
A1BN3 C2  C20 C 0 1 N N N N N N 5.734  12.993 28.986 -5.287 1.264  -0.815 C2  A1BN3 26 
A1BN3 C3  C21 C 0 1 N N N N N N 6.871  13.400 29.923 -6.511 0.799  -0.025 C3  A1BN3 27 
A1BN3 H10 H1  H 0 1 N N N N N N 7.814  11.347 29.982 -8.027 -0.860 -0.170 H10 A1BN3 28 
A1BN3 H9  H2  H 0 1 N N N N N N 8.952  12.668 30.413 -7.324 -0.334 -1.793 H9  A1BN3 29 
A1BN3 H12 H3  H 0 1 N N N N N N 6.104  12.255 31.713 -7.894 2.079  -1.257 H12 A1BN3 30 
A1BN3 H11 H4  H 0 1 N N N N N N 7.242  13.576 32.144 -8.597 1.553  0.365  H11 A1BN3 31 
A1BN3 H13 H5  H 0 1 N N N N N N 5.876  11.337 27.379 -3.364 -3.060 0.171  H13 A1BN3 32 
A1BN3 H15 H6  H 0 1 N N N N N N 9.043  9.893  24.918 0.528  -2.734 1.880  H15 A1BN3 33 
A1BN3 H20 H7  H 0 1 N N N N N N 13.345 15.285 22.745 4.718  -0.216 2.405  H20 A1BN3 34 
A1BN3 H21 H8  H 0 1 N N N N N N 12.987 13.642 22.115 5.093  1.456  2.888  H21 A1BN3 35 
A1BN3 H   H9  H 0 1 N N N N N N 11.513 13.446 20.073 5.353  -1.045 0.159  H   A1BN3 36 
A1BN3 H28 H10 H 0 1 N N N N N N 8.194  14.074 25.052 -1.294 0.696  0.120  H28 A1BN3 37 
A1BN3 H25 H11 H 0 1 N N N N N N 11.272 14.306 16.766 5.556  -1.267 -2.520 H25 A1BN3 38 
A1BN3 H24 H12 H 0 1 N N N N N N 11.720 13.179 18.002 7.005  -0.655 -3.111 H24 A1BN3 39 
A1BN3 H22 H13 H 0 1 N N N N N N 12.122 16.318 20.905 5.894  1.930  0.579  H22 A1BN3 40 
A1BN3 H23 H14 H 0 1 N N N N N N 13.310 15.152 20.229 6.809  0.601  1.329  H23 A1BN3 41 
A1BN3 H18 H15 H 0 1 N N N N N N 11.029 15.676 23.287 3.484  2.331  1.258  H18 A1BN3 42 
A1BN3 H19 H16 H 0 1 N N N N N N 11.457 14.055 23.932 2.669  1.120  2.281  H19 A1BN3 43 
A1BN3 H26 H17 H 0 1 N N N N N N 9.729  15.718 21.052 3.745  -0.285 -1.525 H26 A1BN3 44 
A1BN3 H27 H18 H 0 1 N N N N N N 9.144  14.141 20.423 4.185  1.416  -1.222 H27 A1BN3 45 
A1BN3 H16 H19 H 0 1 N N N N N N 10.635 12.888 24.418 1.413  -0.512 2.281  H16 A1BN3 46 
A1BN3 H17 H20 H 0 1 N N N N N N 10.318 11.315 23.612 0.654  0.919  1.543  H17 A1BN3 47 
A1BN3 H14 H21 H 0 1 N N N N N N 7.242  9.473  26.537 -1.450 -4.087 1.325  H14 A1BN3 48 
A1BN3 H5  H22 H 0 1 N N N N N N 5.103  16.056 27.921 -4.100 1.939  1.485  H5  A1BN3 49 
A1BN3 H4  H23 H 0 1 N N N N N N 4.652  15.190 29.428 -2.772 0.755  1.432  H4  A1BN3 50 
A1BN3 H2  H24 H 0 1 N N N N N N 2.667  15.846 28.141 -1.817 2.931  0.967  H2  A1BN3 51 
A1BN3 H1  H25 H 0 1 N N N N N N 3.276  14.925 26.723 -1.847 2.026  -0.566 H1  A1BN3 52 
A1BN3 H3  H26 H 0 1 N N N N N N 2.825  14.059 28.231 -3.070 3.280  -0.249 H3  A1BN3 53 
A1BN3 H6  H27 H 0 1 N N N N N N 4.806  12.891 29.569 -5.234 2.352  -0.796 H6  A1BN3 54 
A1BN3 H7  H28 H 0 1 N N N N N N 5.981  12.029 28.518 -5.369 0.922  -1.847 H7  A1BN3 55 
A1BN3 H8  H29 H 0 1 N N N N N N 7.256  14.419 29.768 -6.341 0.604  1.034  H8  A1BN3 56 
# 
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 
A1BN3 C   C1  SING N N 1  
A1BN3 C1  N   SING N N 2  
A1BN3 C2  N   SING N N 3  
A1BN3 C3  C2  SING N N 4  
A1BN3 C3  C4  SING N N 5  
A1BN3 C4  C5  SING N N 6  
A1BN3 C5  C3  SING N N 7  
A1BN3 N   C6  SING N N 8  
A1BN3 O   C6  DOUB N N 9  
A1BN3 C6  C7  SING N N 10 
A1BN3 C7  C8  DOUB Y N 11 
A1BN3 C8  C9  SING Y N 12 
A1BN3 C9  C10 DOUB Y N 13 
A1BN3 C10 C11 SING Y N 14 
A1BN3 C11 C12 SING N N 15 
A1BN3 C12 C13 SING N N 16 
A1BN3 O1  C13 DOUB N N 17 
A1BN3 C13 N1  SING N N 18 
A1BN3 N1  C14 SING N N 19 
A1BN3 C14 C15 SING N N 20 
A1BN3 C15 C16 SING N N 21 
A1BN3 C16 C17 SING N N 22 
A1BN3 C17 C18 SING N N 23 
A1BN3 N2  C18 SING N N 24 
A1BN3 C18 O2  DOUB N N 25 
A1BN3 C19 C17 SING N N 26 
A1BN3 N1  C19 SING N N 27 
A1BN3 C20 C11 DOUB Y N 28 
A1BN3 C7  C20 SING Y N 29 
A1BN3 C4  H10 SING N N 30 
A1BN3 C4  H9  SING N N 31 
A1BN3 C5  H12 SING N N 32 
A1BN3 C5  H11 SING N N 33 
A1BN3 C8  H13 SING N N 34 
A1BN3 C10 H15 SING N N 35 
A1BN3 C15 H20 SING N N 36 
A1BN3 C15 H21 SING N N 37 
A1BN3 C17 H   SING N N 38 
A1BN3 C20 H28 SING N N 39 
A1BN3 N2  H25 SING N N 40 
A1BN3 N2  H24 SING N N 41 
A1BN3 C16 H22 SING N N 42 
A1BN3 C16 H23 SING N N 43 
A1BN3 C14 H18 SING N N 44 
A1BN3 C14 H19 SING N N 45 
A1BN3 C19 H26 SING N N 46 
A1BN3 C19 H27 SING N N 47 
A1BN3 C12 H16 SING N N 48 
A1BN3 C12 H17 SING N N 49 
A1BN3 C9  H14 SING N N 50 
A1BN3 C1  H5  SING N N 51 
A1BN3 C1  H4  SING N N 52 
A1BN3 C   H2  SING N N 53 
A1BN3 C   H1  SING N N 54 
A1BN3 C   H3  SING N N 55 
A1BN3 C2  H6  SING N N 56 
A1BN3 C2  H7  SING N N 57 
A1BN3 C3  H8  SING N N 58 
# 
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 
A1BN3 SMILES           ACDLabs              14.52   "O=C(Cc1cccc(c1)C(=O)N(CC)CC1CC1)N1CCCC(C1)C(N)=O"                                                                                                                  
A1BN3 InChI            InChI                1.06    "InChI=1S/C21H29N3O3/c1-2-23(13-15-8-9-15)21(27)17-6-3-5-16(11-17)12-19(25)24-10-4-7-18(14-24)20(22)26/h3,5-6,11,15,18H,2,4,7-10,12-14H2,1H3,(H2,22,26)/t18-/m0/s1" 
A1BN3 InChIKey         InChI                1.06    ATECCQSBFXQPQB-SFHVURJKSA-N                                                                                                                                         
A1BN3 SMILES_CANONICAL CACTVS               3.385   "CCN(CC1CC1)C(=O)c2cccc(CC(=O)N3CCC[C@@H](C3)C(N)=O)c2"                                                                                                             
A1BN3 SMILES           CACTVS               3.385   "CCN(CC1CC1)C(=O)c2cccc(CC(=O)N3CCC[CH](C3)C(N)=O)c2"                                                                                                               
A1BN3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCN(CC1CC1)C(=O)c2cccc(c2)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                             
A1BN3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCN(CC1CC1)C(=O)c2cccc(c2)CC(=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 
A1BN3 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-({3-[(cyclopropylmethyl)(ethyl)carbamoyl]phenyl}acetyl)piperidine-3-carboxamide"      
A1BN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[3-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]ethanoyl]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 
A1BN3 "Create component" 2025-01-10 RCSB 
A1BN3 "Initial release"  2025-02-26 RCSB 
# 
