data_A1JO3
# 
_chem_comp.id                                    A1JO3 
_chem_comp.name                                  "1-[(2~{S},5~{S})-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(phenylcarbonyl)-2-(phenylmethyl)piperazin-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H30 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-12 
_chem_comp.pdbx_modified_date                    2026-07-03 
_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                        486.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JO3 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JO3 C4   C1  C 0 1 Y N N N N N ? ? ? 2.853  -2.512 -0.519 C4   A1JO3 1  
A1JO3 C5   C2  C 0 1 Y N N N N N ? ? ? 1.784  -3.211 -1.049 C5   A1JO3 2  
A1JO3 C6   C3  C 0 1 Y N N N N N ? ? ? 1.876  -4.577 -1.235 C6   A1JO3 3  
A1JO3 C7   C4  C 0 1 N N N N N N ? ? ? 2.753  -1.022 -0.316 C7   A1JO3 4  
A1JO3 C8   C5  C 0 1 N N S N N N ? ? ? 2.202  -0.734 1.082  C8   A1JO3 5  
A1JO3 C10  C6  C 0 1 N N N N N N ? ? ? -0.209 -0.585 0.330  C10  A1JO3 6  
A1JO3 N12  N1  N 0 1 N N N N N N ? ? ? 1.191  1.407  0.495  N12  A1JO3 7  
A1JO3 C13  C7  C 0 1 N N N N N N ? ? ? 2.215  0.777  1.340  C13  A1JO3 8  
A1JO3 C15  C8  C 0 1 Y N N N N N ? ? ? -2.479 1.155  -0.354 C15  A1JO3 9  
A1JO3 C17  C9  C 0 1 Y N N N N N ? ? ? -4.646 1.301  0.665  C17  A1JO3 10 
A1JO3 C20  C10 C 0 1 Y N N N N N ? ? ? -2.929 0.139  -1.176 C20  A1JO3 11 
A1JO3 C22  C11 C 0 1 N N N N N N ? ? ? -6.869 1.195  0.854  C22  A1JO3 12 
A1JO3 C26  C12 C 0 1 N N N N N N ? ? ? 1.516  2.406  -0.349 C26  A1JO3 13 
A1JO3 C28  C13 C 0 1 Y N N N N N ? ? ? 2.885  2.966  -0.339 C28  A1JO3 14 
A1JO3 C1   C14 C 0 1 Y N N N N N ? ? ? 3.037  -5.245 -0.892 C1   A1JO3 15 
A1JO3 C11  C15 C 0 1 N N S N N N ? ? ? -0.196 0.927  0.587  C11  A1JO3 16 
A1JO3 C14  C16 C 0 1 N N N N N N ? ? ? -1.054 1.635  -0.463 C14  A1JO3 17 
A1JO3 C16  C17 C 0 1 Y N N N N N ? ? ? -3.333 1.735  0.565  C16  A1JO3 18 
A1JO3 C18  C18 C 0 1 Y N N N N N ? ? ? -5.103 0.279  -0.160 C18  A1JO3 19 
A1JO3 C19  C19 C 0 1 Y N N N N N ? ? ? -4.240 -0.302 -1.082 C19  A1JO3 20 
A1JO3 C2   C20 C 0 1 Y N N N N N ? ? ? 4.106  -4.547 -0.363 C2   A1JO3 21 
A1JO3 C25  C21 C 0 1 N N N N N N ? ? ? -3.741 -1.852 -2.816 C25  A1JO3 22 
A1JO3 C29  C22 C 0 1 N N N N N N ? ? ? 0.490  -2.213 2.018  C29  A1JO3 23 
A1JO3 C3   C23 C 0 1 Y N N N N N ? ? ? 4.012  -3.181 -0.171 C3   A1JO3 24 
A1JO3 C31  C24 C 0 1 N N N N N N ? ? ? -0.936 -2.695 2.102  C31  A1JO3 25 
A1JO3 C32  C25 C 0 1 Y N N N N N ? ? ? 3.502  3.330  -1.536 C32  A1JO3 26 
A1JO3 C33  C26 C 0 1 Y N N N N N ? ? ? 4.779  3.853  -1.520 C33  A1JO3 27 
A1JO3 C34  C27 C 0 1 Y N N N N N ? ? ? 5.447  4.016  -0.319 C34  A1JO3 28 
A1JO3 C35  C28 C 0 1 Y N N N N N ? ? ? 4.840  3.657  0.872  C35  A1JO3 29 
A1JO3 C36  C29 C 0 1 Y N N N N N ? ? ? 3.562  3.139  0.869  C36  A1JO3 30 
A1JO3 N9   N2  N 0 1 N N N N N N ? ? ? 0.816  -1.214 1.174  N9   A1JO3 31 
A1JO3 O21  O1  O 0 1 N N N N N N ? ? ? -5.671 1.701  1.474  O21  A1JO3 32 
A1JO3 O23  O2  O 0 1 N N N N N N ? ? ? -6.415 0.037  0.130  O23  A1JO3 33 
A1JO3 O24  O3  O 0 1 N N N N N N ? ? ? -4.682 -1.301 -1.892 O24  A1JO3 34 
A1JO3 O27  O4  O 0 1 N N N N N N ? ? ? 0.685  2.846  -1.119 O27  A1JO3 35 
A1JO3 O30  O5  O 0 1 N N N N N N ? ? ? 1.344  -2.725 2.710  O30  A1JO3 36 
A1JO3 H5   H1  H 0 1 N N N N N N ? ? ? 0.877  -2.689 -1.316 H5   A1JO3 37 
A1JO3 H6   H2  H 0 1 N N N N N N ? ? ? 1.041  -5.123 -1.649 H6   A1JO3 38 
A1JO3 H7A  H3  H 0 1 N N N N N N ? ? ? 3.742  -0.575 -0.416 H7A  A1JO3 39 
A1JO3 H7B  H4  H 0 1 N N N N N N ? ? ? 2.084  -0.598 -1.064 H7B  A1JO3 40 
A1JO3 H8   H5  H 0 1 N N N N N N ? ? ? 2.816  -1.238 1.829  H8   A1JO3 41 
A1JO3 H10A H6  H 0 0 N N N N N N ? ? ? -1.189 -0.989 0.581  H10A A1JO3 42 
A1JO3 H10B H7  H 0 0 N N N N N N ? ? ? 0.010  -0.781 -0.720 H10B A1JO3 43 
A1JO3 H13A H8  H 0 0 N N N N N N ? ? ? 1.994  0.972  2.389  H13A A1JO3 44 
A1JO3 H13B H9  H 0 0 N N N N N N ? ? ? 3.196  1.182  1.089  H13B A1JO3 45 
A1JO3 H20  H10 H 0 1 N N N N N N ? ? ? -2.258 -0.312 -1.893 H20  A1JO3 46 
A1JO3 H22A H11 H 0 0 N N N N N N ? ? ? -7.601 0.912  1.611  H22A A1JO3 47 
A1JO3 H22B H12 H 0 0 N N N N N N ? ? ? -7.291 1.933  0.172  H22B A1JO3 48 
A1JO3 H1   H13 H 0 1 N N N N N N ? ? ? 3.110  -6.312 -1.043 H1   A1JO3 49 
A1JO3 H11  H14 H 0 1 N N N N N N ? ? ? -0.588 1.133  1.583  H11  A1JO3 50 
A1JO3 H14A H15 H 0 0 N N N N N N ? ? ? -0.671 1.410  -1.458 H14A A1JO3 51 
A1JO3 H14B H16 H 0 0 N N N N N N ? ? ? -1.020 2.711  -0.296 H14B A1JO3 52 
A1JO3 H16  H17 H 0 1 N N N N N N ? ? ? -2.977 2.529  1.205  H16  A1JO3 53 
A1JO3 H2   H18 H 0 1 N N N N N N ? ? ? 5.013  -5.069 -0.095 H2   A1JO3 54 
A1JO3 H25A H19 H 0 0 N N N N N N ? ? ? -3.388 -1.067 -3.485 H25A A1JO3 55 
A1JO3 H25B H20 H 0 0 N N N N N N ? ? ? -2.896 -2.270 -2.268 H25B A1JO3 56 
A1JO3 H25C H21 H 0 0 N N N N N N ? ? ? -4.221 -2.637 -3.399 H25C A1JO3 57 
A1JO3 H3   H22 H 0 1 N N N N N N ? ? ? 4.847  -2.635 0.243  H3   A1JO3 58 
A1JO3 H31A H23 H 0 0 N N N N N N ? ? ? -1.005 -3.501 2.832  H31A A1JO3 59 
A1JO3 H31B H24 H 0 0 N N N N N N ? ? ? -1.580 -1.871 2.408  H31B A1JO3 60 
A1JO3 H31C H25 H 0 0 N N N N N N ? ? ? -1.253 -3.060 1.125  H31C A1JO3 61 
A1JO3 H32  H26 H 0 1 N N N N N N ? ? ? 2.982  3.203  -2.474 H32  A1JO3 62 
A1JO3 H33  H27 H 0 1 N N N N N N ? ? ? 5.258  4.135  -2.445 H33  A1JO3 63 
A1JO3 H34  H28 H 0 1 N N N N N N ? ? ? 6.446  4.425  -0.311 H34  A1JO3 64 
A1JO3 H35  H29 H 0 1 N N N N N N ? ? ? 5.367  3.787  1.805  H35  A1JO3 65 
A1JO3 H36  H30 H 0 1 N N N N N N ? ? ? 3.088  2.863  1.800  H36  A1JO3 66 
# 
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 
A1JO3 C1  C2   DOUB Y N 1  
A1JO3 C1  C6   SING Y N 2  
A1JO3 C2  C3   SING Y N 3  
A1JO3 C3  C4   DOUB Y N 4  
A1JO3 C4  C5   SING Y N 5  
A1JO3 C4  C7   SING N N 6  
A1JO3 C5  C6   DOUB Y N 7  
A1JO3 C8  C7   SING N N 8  
A1JO3 N9  C8   SING N N 9  
A1JO3 C8  C13  SING N N 10 
A1JO3 N9  C10  SING N N 11 
A1JO3 N9  C29  SING N N 12 
A1JO3 C11 C10  SING N N 13 
A1JO3 N12 C11  SING N N 14 
A1JO3 C11 C14  SING N N 15 
A1JO3 C13 N12  SING N N 16 
A1JO3 N12 C26  SING N N 17 
A1JO3 C14 C15  SING N N 18 
A1JO3 C15 C16  DOUB Y N 19 
A1JO3 C20 C15  SING Y N 20 
A1JO3 C16 C17  SING Y N 21 
A1JO3 C17 C18  DOUB Y N 22 
A1JO3 C17 O21  SING N N 23 
A1JO3 C18 C19  SING Y N 24 
A1JO3 O23 C18  SING N N 25 
A1JO3 C20 C19  DOUB Y N 26 
A1JO3 C19 O24  SING N N 27 
A1JO3 O21 C22  SING N N 28 
A1JO3 C22 O23  SING N N 29 
A1JO3 O24 C25  SING N N 30 
A1JO3 C26 O27  DOUB N N 31 
A1JO3 C26 C28  SING N N 32 
A1JO3 C28 C32  DOUB Y N 33 
A1JO3 C28 C36  SING Y N 34 
A1JO3 C29 O30  DOUB N N 35 
A1JO3 C29 C31  SING N N 36 
A1JO3 C32 C33  SING Y N 37 
A1JO3 C33 C34  DOUB Y N 38 
A1JO3 C34 C35  SING Y N 39 
A1JO3 C35 C36  DOUB Y N 40 
A1JO3 C5  H5   SING N N 41 
A1JO3 C6  H6   SING N N 42 
A1JO3 C7  H7A  SING N N 43 
A1JO3 C7  H7B  SING N N 44 
A1JO3 C8  H8   SING N N 45 
A1JO3 C10 H10A SING N N 46 
A1JO3 C10 H10B SING N N 47 
A1JO3 C13 H13A SING N N 48 
A1JO3 C13 H13B SING N N 49 
A1JO3 C20 H20  SING N N 50 
A1JO3 C22 H22A SING N N 51 
A1JO3 C22 H22B SING N N 52 
A1JO3 C1  H1   SING N N 53 
A1JO3 C11 H11  SING N N 54 
A1JO3 C14 H14A SING N N 55 
A1JO3 C14 H14B SING N N 56 
A1JO3 C16 H16  SING N N 57 
A1JO3 C2  H2   SING N N 58 
A1JO3 C25 H25A SING N N 59 
A1JO3 C25 H25B SING N N 60 
A1JO3 C25 H25C SING N N 61 
A1JO3 C3  H3   SING N N 62 
A1JO3 C31 H31A SING N N 63 
A1JO3 C31 H31B SING N N 64 
A1JO3 C31 H31C SING N N 65 
A1JO3 C32 H32  SING N N 66 
A1JO3 C33 H33  SING N N 67 
A1JO3 C34 H34  SING N N 68 
A1JO3 C35 H35  SING N N 69 
A1JO3 C36 H36  SING N N 70 
# 
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 
A1JO3 InChI            InChI                1.06  "InChI=1S/C29H30N2O5/c1-20(32)30-17-25(14-22-15-26(34-2)28-27(16-22)35-19-36-28)31(29(33)23-11-7-4-8-12-23)18-24(30)13-21-9-5-3-6-10-21/h3-12,15-16,24-25H,13-14,17-19H2,1-2H3/t24-,25-/m0/s1" 
A1JO3 InChIKey         InChI                1.06  FAJQATXXQQHVIW-DQEYMECFSA-N                                                                                                                                                                    
A1JO3 SMILES_CANONICAL CACTVS               3.385 "COc1cc(C[C@H]2CN([C@H](CN2C(=O)c3ccccc3)Cc4ccccc4)C(C)=O)cc5OCOc15"                                                                                                                           
A1JO3 SMILES           CACTVS               3.385 "COc1cc(C[CH]2CN([CH](CN2C(=O)c3ccccc3)Cc4ccccc4)C(C)=O)cc5OCOc15"                                                                                                                             
A1JO3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1C[C@@H](N(C[C@@H]1Cc2ccccc2)C(=O)c3ccccc3)Cc4cc5c(c(c4)OC)OCO5"                                                                                                                       
A1JO3 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CC(N(CC1Cc2ccccc2)C(=O)c3ccccc3)Cc4cc5c(c(c4)OC)OCO5"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JO3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[(2~{S},5~{S})-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(phenylcarbonyl)-2-(phenylmethyl)piperazin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JO3 "Create component"   2025-09-12 PDBE 
A1JO3 "Modify coordinates" 2026-07-01 RCSB 
A1JO3 "Initial release"    2026-07-08 RCSB 
# 
