data_A1BTB
# 
_chem_comp.id                                    A1BTB 
_chem_comp.name                                  "(3S)-N~1~-(3-methylphenyl)-N~1~-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        386.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTB 
_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        7HWC 
_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 
A1BTB N1  N1  N 0 1 N N N N N N 6.974  16.968 26.177 1.607  2.749  0.021  N1  A1BTB 1  
A1BTB N3  N2  N 0 1 N N N N N N 10.836 15.548 17.235 -5.313 -2.593 -0.208 N3  A1BTB 2  
A1BTB C4  C1  C 0 1 Y N N N N N 6.673  13.278 24.702 3.280  -0.958 0.125  C4  A1BTB 3  
A1BTB C5  C2  C 0 1 Y N N N N N 7.560  13.671 23.710 2.052  -1.593 0.253  C5  A1BTB 4  
A1BTB C6  C3  C 0 1 N N N N N N 6.864  16.055 23.899 1.004  0.542  0.960  C6  A1BTB 5  
A1BTB C7  C4  C 0 1 N N N N N N 7.645  16.376 25.173 1.440  1.426  -0.179 C7  A1BTB 6  
A1BTB C8  C5  C 0 1 N N N N N N 7.558  17.059 27.521 2.033  3.624  -1.080 C8  A1BTB 7  
A1BTB C10 C6  C 0 1 N N N N N N 5.275  16.273 28.247 0.909  5.487  0.142  C10 A1BTB 8  
A1BTB C13 C7  C 0 1 N N N N N N 7.751  15.179 21.800 -0.319 -1.391 0.287  C13 A1BTB 9  
A1BTB C15 C8  C 0 1 N N N N N N 11.284 16.194 21.651 -2.331 1.350  -0.664 C15 A1BTB 10 
A1BTB C17 C9  C 0 1 N N S N N N 10.113 16.202 19.436 -3.707 -0.726 -0.448 C17 A1BTB 11 
A1BTB C20 C10 C 0 1 Y N N N N N 8.408  12.733 23.126 1.974  -2.975 0.147  C20 A1BTB 12 
A1BTB O2  O1  O 0 1 N N N N N N 9.877  17.568 17.474 -6.007 -0.499 0.030  O2  A1BTB 13 
A1BTB C18 C11 C 0 1 N N N N N N 10.266 16.500 17.954 -5.092 -1.263 -0.192 C18 A1BTB 14 
A1BTB C16 C12 C 0 1 N N N N N N 11.242 16.828 20.264 -3.730 0.802  -0.371 C16 A1BTB 15 
A1BTB C14 C13 C 0 1 N N N N N N 9.935  16.316 22.360 -1.351 0.827  0.391  C14 A1BTB 16 
A1BTB C19 C14 C 0 1 N N N N N N 8.811  16.582 20.138 -2.743 -1.273 0.609  C19 A1BTB 17 
A1BTB N2  N3  N 0 1 N N N N N N 8.789  16.000 21.485 -1.430 -0.640 0.424  N2  A1BTB 18 
A1BTB O1  O2  O 0 1 N N N N N N 7.072  14.630 20.955 -0.412 -2.563 -0.022 O1  A1BTB 19 
A1BTB N   N4  N 0 1 N N N N N N 7.506  14.979 23.150 0.895  -0.842 0.490  N   A1BTB 20 
A1BTB C3  C15 C 0 1 Y N N N N N 6.585  11.944 25.042 4.418  -1.701 -0.115 C3  A1BTB 21 
A1BTB C2  C16 C 0 1 Y N N N N N 7.370  11.010 24.392 4.337  -3.078 -0.226 C2  A1BTB 22 
A1BTB C1  C17 C 0 1 Y N N N N N 8.313  11.390 23.452 3.117  -3.714 -0.087 C1  A1BTB 23 
A1BTB C   C18 C 0 1 N N N N N N 9.239  10.377 22.824 3.032  -5.214 -0.209 C   A1BTB 24 
A1BTB O   O3  O 0 1 N N N N N N 8.817  16.058 25.282 1.640  0.948  -1.276 O   A1BTB 25 
A1BTB C12 C19 C 0 1 N N N N N N 5.617  17.524 26.087 1.362  3.343  1.342  C12 A1BTB 26 
A1BTB C11 C20 C 0 1 N N N N N N 4.916  17.516 27.441 0.374  4.503  1.185  C11 A1BTB 27 
A1BTB C9  C21 C 0 1 N N N N N N 6.777  16.195 28.501 1.035  4.780  -1.204 C9  A1BTB 28 
A1BTB H26 H1  H 0 1 N N N N N N 10.970 15.676 16.252 -4.581 -3.204 -0.386 H26 A1BTB 29 
A1BTB H25 H2  H 0 1 N N N N N N 11.134 14.700 17.674 -6.204 -2.938 -0.043 H25 A1BTB 30 
A1BTB H6  H3  H 0 1 N N N N N N 6.057  14.010 25.203 3.344  0.117  0.207  H6  A1BTB 31 
A1BTB H7  H4  H 0 1 N N N N N N 6.819  16.955 23.268 1.738  0.596  1.764  H7  A1BTB 32 
A1BTB H8  H5  H 0 1 N N N N N N 5.844  15.746 24.171 0.035  0.877  1.330  H8  A1BTB 33 
A1BTB H10 H6  H 0 1 N N N N N N 8.602  16.714 27.486 3.026  4.020  -0.869 H10 A1BTB 34 
A1BTB H9  H7  H 0 1 N N N N N N 7.529  18.106 27.858 2.053  3.057  -2.011 H9  A1BTB 35 
A1BTB H14 H8  H 0 1 N N N N N N 4.959  15.380 27.689 0.220  6.326  0.047  H14 A1BTB 36 
A1BTB H13 H9  H 0 1 N N N N N N 4.749  16.307 29.213 1.886  5.854  0.457  H13 A1BTB 37 
A1BTB H21 H10 H 0 1 N N N N N N 12.052 16.701 22.253 -2.011 1.021  -1.653 H21 A1BTB 38 
A1BTB H22 H11 H 0 1 N N N N N N 11.541 15.129 21.550 -2.353 2.439  -0.632 H22 A1BTB 39 
A1BTB H   H12 H 0 1 N N N N N N 10.218 15.113 19.547 -3.375 -1.036 -1.439 H   A1BTB 40 
A1BTB H29 H13 H 0 1 N N N N N N 9.149  13.057 22.410 1.020  -3.472 0.246  H29 A1BTB 41 
A1BTB H23 H14 H 0 1 N N N N N N 11.065 17.909 20.363 -4.039 1.111  0.627  H23 A1BTB 42 
A1BTB H24 H15 H 0 1 N N N N N N 12.203 16.659 19.757 -4.434 1.192  -1.106 H24 A1BTB 43 
A1BTB H19 H16 H 0 1 N N N N N N 9.823  17.348 22.724 -0.337 1.132  0.132  H19 A1BTB 44 
A1BTB H20 H17 H 0 1 N N N N N N 9.925  15.623 23.214 -1.616 1.231  1.368  H20 A1BTB 45 
A1BTB H27 H18 H 0 1 N N N N N N 8.741  17.677 20.211 -3.123 -1.042 1.604  H27 A1BTB 46 
A1BTB H28 H19 H 0 1 N N N N N N 7.958  16.198 19.560 -2.649 -2.353 0.495  H28 A1BTB 47 
A1BTB H5  H20 H 0 1 N N N N N N 5.902  11.629 25.817 5.374  -1.208 -0.215 H5  A1BTB 48 
A1BTB H4  H21 H 0 1 N N N N N N 7.245  9.962  24.622 5.228  -3.657 -0.414 H4  A1BTB 49 
A1BTB H2  H22 H 0 1 N N N N N N 8.781  9.980  21.906 3.086  -5.662 0.782  H2  A1BTB 50 
A1BTB H3  H23 H 0 1 N N N N N N 10.196 10.859 22.577 2.089  -5.487 -0.682 H3  A1BTB 51 
A1BTB H1  H24 H 0 1 N N N N N N 9.415  9.553  23.531 3.861  -5.576 -0.818 H1  A1BTB 52 
A1BTB H18 H25 H 0 1 N N N N N N 5.031  16.921 25.378 0.941  2.591  2.009  H18 A1BTB 53 
A1BTB H17 H26 H 0 1 N N N N N N 5.679  18.560 25.723 2.300  3.713  1.755  H17 A1BTB 54 
A1BTB H16 H27 H 0 1 N N N N N N 3.828  17.536 27.281 0.261  5.012  2.142  H16 A1BTB 55 
A1BTB H15 H28 H 0 1 N N N N N N 5.220  18.409 28.007 -0.594 4.120  0.860  H15 A1BTB 56 
A1BTB H12 H29 H 0 1 N N N N N N 7.103  15.150 28.394 1.390  5.488  -1.953 H12 A1BTB 57 
A1BTB H11 H30 H 0 1 N N N N N N 6.984  16.540 29.525 0.062  4.390  -1.504 H11 A1BTB 58 
# 
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 
A1BTB C   C1  SING N N 1  
A1BTB C1  C2  DOUB Y N 2  
A1BTB C2  C3  SING Y N 3  
A1BTB C3  C4  DOUB Y N 4  
A1BTB C4  C5  SING Y N 5  
A1BTB C5  N   SING N N 6  
A1BTB C6  N   SING N N 7  
A1BTB C7  C6  SING N N 8  
A1BTB O   C7  DOUB N N 9  
A1BTB N1  C7  SING N N 10 
A1BTB N1  C8  SING N N 11 
A1BTB C8  C9  SING N N 12 
A1BTB C9  C10 SING N N 13 
A1BTB C10 C11 SING N N 14 
A1BTB C11 C12 SING N N 15 
A1BTB C12 N1  SING N N 16 
A1BTB N   C13 SING N N 17 
A1BTB O1  C13 DOUB N N 18 
A1BTB C13 N2  SING N N 19 
A1BTB N2  C14 SING N N 20 
A1BTB C14 C15 SING N N 21 
A1BTB C15 C16 SING N N 22 
A1BTB C16 C17 SING N N 23 
A1BTB C17 C18 SING N N 24 
A1BTB N3  C18 SING N N 25 
A1BTB C18 O2  DOUB N N 26 
A1BTB C19 C17 SING N N 27 
A1BTB N2  C19 SING N N 28 
A1BTB C20 C5  DOUB Y N 29 
A1BTB C1  C20 SING Y N 30 
A1BTB N3  H26 SING N N 31 
A1BTB N3  H25 SING N N 32 
A1BTB C4  H6  SING N N 33 
A1BTB C6  H7  SING N N 34 
A1BTB C6  H8  SING N N 35 
A1BTB C8  H10 SING N N 36 
A1BTB C8  H9  SING N N 37 
A1BTB C10 H14 SING N N 38 
A1BTB C10 H13 SING N N 39 
A1BTB C15 H21 SING N N 40 
A1BTB C15 H22 SING N N 41 
A1BTB C17 H   SING N N 42 
A1BTB C20 H29 SING N N 43 
A1BTB C16 H23 SING N N 44 
A1BTB C16 H24 SING N N 45 
A1BTB C14 H19 SING N N 46 
A1BTB C14 H20 SING N N 47 
A1BTB C19 H27 SING N N 48 
A1BTB C19 H28 SING N N 49 
A1BTB C3  H5  SING N N 50 
A1BTB C2  H4  SING N N 51 
A1BTB C   H2  SING N N 52 
A1BTB C   H3  SING N N 53 
A1BTB C   H1  SING N N 54 
A1BTB C12 H18 SING N N 55 
A1BTB C12 H17 SING N N 56 
A1BTB C11 H16 SING N N 57 
A1BTB C11 H15 SING N N 58 
A1BTB C9  H12 SING N N 59 
A1BTB C9  H11 SING N N 60 
# 
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 
A1BTB SMILES           ACDLabs              14.52   "O=C(N(CC(=O)N1CCCCC1)c1cc(C)ccc1)N1CCCC(C1)C(N)=O"                                                                                                                      
A1BTB InChI            InChI                1.06    "InChI=1S/C21H30N4O3/c1-16-7-5-9-18(13-16)25(15-19(26)23-10-3-2-4-11-23)21(28)24-12-6-8-17(14-24)20(22)27/h5,7,9,13,17H,2-4,6,8,10-12,14-15H2,1H3,(H2,22,27)/t17-/m0/s1" 
A1BTB InChIKey         InChI                1.06    WURIVKYKRXTGMF-KRWDZBQOSA-N                                                                                                                                              
A1BTB SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                                 
A1BTB SMILES           CACTVS               3.385   "Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[CH](C3)C(N)=O"                                                                                                                   
A1BTB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                                 
A1BTB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)N(CC(=O)N2CCCCC2)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 
A1BTB "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(3-methylphenyl)-N~1~-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-1,3-dicarboxamide"               
A1BTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(3-methylphenyl)-~{N}1-(2-oxidanylidene-2-piperidin-1-yl-ethyl)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 
A1BTB "Create component" 2025-01-15 RCSB 
A1BTB "Initial release"  2025-02-26 RCSB 
# 
