data_A1B4E
# 
_chem_comp.id                                    A1B4E 
_chem_comp.name                                  "(3S)-6-oxo-1-{[(2P)-2-(pyridin-3-yl)phenyl]methyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        309.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4E 
_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        7I69 
_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 
A1B4E N1  N1  N 0 1 N N N N N N 10.350 13.606 22.668 -1.114 0.314  0.530  N1  A1B4E 1  
A1B4E C4  C1  C 0 1 N N N N N N 11.500 13.829 23.347 -1.440 -0.069 1.765  C4  A1B4E 2  
A1B4E C5  C2  C 0 1 N N N N N N 9.180  13.111 23.403 0.307  0.487  0.218  C5  A1B4E 3  
A1B4E C6  C3  C 0 1 Y N N N N N 9.180  11.611 23.611 0.899  -0.841 -0.180 C6  A1B4E 4  
A1B4E C7  C4  C 0 1 Y N N N N N 10.153 10.828 22.985 0.084  -1.945 -0.327 C7  A1B4E 5  
A1B4E C8  C5  C 0 1 Y N N N N N 10.197 9.459  23.175 0.626  -3.164 -0.691 C8  A1B4E 6  
A1B4E C10 C6  C 0 1 Y N N N N N 8.320  9.601  24.639 2.810  -2.185 -0.771 C10 A1B4E 7  
A1B4E C13 C7  C 0 1 Y N N N N N 6.987  11.534 26.541 4.241  0.198  0.619  C13 A1B4E 8  
A1B4E C15 C8  C 0 1 Y N N N N N 4.967  12.766 26.410 4.720  2.445  -0.031 C15 A1B4E 9  
A1B4E C17 C9  C 0 1 N N N N N N 10.103 13.839 21.235 -2.082 0.567  -0.530 C17 A1B4E 10 
A1B4E O1  O1  O 0 1 N N N N N N 11.574 13.694 24.573 -0.544 -0.295 2.551  O1  A1B4E 11 
A1B4E C3  C10 C 0 1 N N N N N N 12.695 14.291 22.539 -2.857 -0.237 2.234  C3  A1B4E 12 
A1B4E C2  C11 C 0 1 N N N N N N 12.404 14.813 21.125 -3.795 -0.339 1.029  C2  A1B4E 13 
A1B4E C1  C12 C 0 1 N N S N N N 11.395 13.899 20.406 -3.474 0.797  0.060  C1  A1B4E 14 
A1B4E C   C13 C 0 1 N N N N N N 11.111 14.375 18.988 -4.499 0.824  -1.044 C   A1B4E 15 
A1B4E O   O2  O 0 1 N N N N N N 10.592 15.478 18.776 -4.152 0.681  -2.198 O   A1B4E 16 
A1B4E N   N2  N 0 1 N N N N N N 11.396 13.524 18.016 -5.801 1.009  -0.751 N   A1B4E 17 
A1B4E C11 C14 C 0 1 Y N N N N N 8.247  10.983 24.452 2.270  -0.955 -0.404 C11 A1B4E 18 
A1B4E C9  C15 C 0 1 Y N N N N N 9.279  8.850  23.989 1.987  -3.284 -0.910 C9  A1B4E 19 
A1B4E C12 C16 C 0 1 Y N N N N N 7.169  11.712 25.176 3.150  0.230  -0.254 C12 A1B4E 20 
A1B4E C16 C17 C 0 1 Y N N N N N 6.194  12.452 24.509 2.902  1.393  -0.979 C16 A1B4E 21 
A1B4E N2  N3  N 0 1 Y N N N N N 5.111  12.971 25.096 3.683  2.446  -0.846 N2  A1B4E 22 
A1B4E C14 C18 C 0 1 Y N N N N N 5.876  12.065 27.169 5.032  1.329  0.724  C14 A1B4E 23 
A1B4E H7  H1  H 0 1 N N N N N N 9.158  13.598 24.389 0.415  1.194  -0.605 H7  A1B4E 24 
A1B4E H8  H2  H 0 1 N N N N N N 8.275  13.383 22.839 0.828  0.869  1.095  H8  A1B4E 25 
A1B4E H9  H3  H 0 1 N N N N N N 10.882 11.299 22.343 -0.979 -1.856 -0.157 H9  A1B4E 26 
A1B4E H10 H4  H 0 1 N N N N N N 10.956 8.870  22.681 -0.015 -4.026 -0.804 H10 A1B4E 27 
A1B4E H12 H5  H 0 1 N N N N N N 7.618  9.114  25.300 3.872  -2.279 -0.947 H12 A1B4E 28 
A1B4E H13 H6  H 0 1 N N N N N N 7.715  10.979 27.114 4.459  -0.686 1.200  H13 A1B4E 29 
A1B4E H15 H7  H 0 1 N N N N N N 4.094  13.171 26.900 5.335  3.329  0.048  H15 A1B4E 30 
A1B4E H18 H8  H 0 1 N N N N N N 9.477  13.021 20.850 -1.778 1.450  -1.092 H18 A1B4E 31 
A1B4E H17 H9  H 0 1 N N N N N N 9.569  14.794 21.122 -2.115 -0.292 -1.200 H17 A1B4E 32 
A1B4E H6  H10 H 0 1 N N N N N N 13.385 13.439 22.446 -2.935 -1.145 2.832  H6  A1B4E 33 
A1B4E H5  H11 H 0 1 N N N N N N 13.185 15.100 23.100 -3.141 0.623  2.841  H5  A1B4E 34 
A1B4E H4  H12 H 0 1 N N N N N N 13.341 14.840 20.550 -3.645 -1.295 0.527  H4  A1B4E 35 
A1B4E H3  H13 H 0 1 N N N N N N 11.987 15.828 21.193 -4.830 -0.258 1.362  H3  A1B4E 36 
A1B4E H   H14 H 0 1 N N N N N N 11.821 12.886 20.356 -3.482 1.747  0.594  H   A1B4E 37 
A1B4E H1  H15 H 0 1 N N N N N N 11.192 13.763 17.067 -6.079 1.123  0.172  H1  A1B4E 38 
A1B4E H2  H16 H 0 1 N N N N N N 11.816 12.642 18.231 -6.461 1.027  -1.462 H2  A1B4E 39 
A1B4E H11 H17 H 0 1 N N N N N N 9.305  7.779  24.123 2.405  -4.239 -1.193 H11 A1B4E 40 
A1B4E H16 H18 H 0 1 N N N N N N 6.322  12.617 23.449 2.063  1.432  -1.658 H16 A1B4E 41 
A1B4E H14 H19 H 0 1 N N N N N N 5.725  11.933 28.230 5.880  1.342  1.393  H14 A1B4E 42 
# 
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 
A1B4E N   C   SING N N 1  
A1B4E O   C   DOUB N N 2  
A1B4E C   C1  SING N N 3  
A1B4E C1  C2  SING N N 4  
A1B4E C2  C3  SING N N 5  
A1B4E C3  C4  SING N N 6  
A1B4E C4  O1  DOUB N N 7  
A1B4E N1  C4  SING N N 8  
A1B4E C5  N1  SING N N 9  
A1B4E C6  C5  SING N N 10 
A1B4E C6  C7  DOUB Y N 11 
A1B4E C7  C8  SING Y N 12 
A1B4E C8  C9  DOUB Y N 13 
A1B4E C9  C10 SING Y N 14 
A1B4E C10 C11 DOUB Y N 15 
A1B4E C11 C6  SING Y N 16 
A1B4E C12 C11 SING N N 17 
A1B4E C12 C13 DOUB Y N 18 
A1B4E C13 C14 SING Y N 19 
A1B4E C14 C15 DOUB Y N 20 
A1B4E C15 N2  SING Y N 21 
A1B4E N2  C16 DOUB Y N 22 
A1B4E C16 C12 SING Y N 23 
A1B4E C17 N1  SING N N 24 
A1B4E C1  C17 SING N N 25 
A1B4E C5  H7  SING N N 26 
A1B4E C5  H8  SING N N 27 
A1B4E C7  H9  SING N N 28 
A1B4E C8  H10 SING N N 29 
A1B4E C10 H12 SING N N 30 
A1B4E C13 H13 SING N N 31 
A1B4E C15 H15 SING N N 32 
A1B4E C17 H18 SING N N 33 
A1B4E C17 H17 SING N N 34 
A1B4E C3  H6  SING N N 35 
A1B4E C3  H5  SING N N 36 
A1B4E C2  H4  SING N N 37 
A1B4E C2  H3  SING N N 38 
A1B4E C1  H   SING N N 39 
A1B4E N   H1  SING N N 40 
A1B4E N   H2  SING N N 41 
A1B4E C9  H11 SING N N 42 
A1B4E C16 H16 SING N N 43 
A1B4E C14 H14 SING N N 44 
# 
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 
A1B4E SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2ccccc2c2cccnc2)C1"                                                                                                     
A1B4E InChI            InChI                1.06    "InChI=1S/C18H19N3O2/c19-18(23)15-7-8-17(22)21(12-15)11-14-4-1-2-6-16(14)13-5-3-9-20-10-13/h1-6,9-10,15H,7-8,11-12H2,(H2,19,23)/t15-/m0/s1" 
A1B4E InChIKey         InChI                1.06    BENGMPPJNGGMDU-HNNXBMFYSA-N                                                                                                                 
A1B4E SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccccc2c3cccnc3"                                                                                                 
A1B4E SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2ccccc2c3cccnc3"                                                                                                  
A1B4E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CN2C[C@H](CCC2=O)C(=O)N)c3cccnc3"                                                                                               
A1B4E SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CN2CC(CCC2=O)C(=O)N)c3cccnc3"                                                                                                   
# 
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 
A1B4E "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-6-oxo-1-{[(2P)-2-(pyridin-3-yl)phenyl]methyl}piperidine-3-carboxamide"       
A1B4E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-6-oxidanylidene-1-[(2-pyridin-3-ylphenyl)methyl]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 
A1B4E "Create component" 2025-03-24 RCSB 
A1B4E "Initial release"  2025-04-02 RCSB 
# 
