data_A1AZJ
# 
_chem_comp.id                                    A1AZJ 
_chem_comp.name                                  "(3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-18 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        505.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZJ 
_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        9CP4 
_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 
A1AZJ C17 C1  C 0 1 N N S N N N 165.993 166.786 154.201 -4.598 0.516  0.618  C17 A1AZJ 1  
A1AZJ C11 C2  C 0 1 N N N N N N 169.967 166.439 155.747 -0.691 -1.003 1.562  C11 A1AZJ 2  
A1AZJ C12 C3  C 0 1 N N N N N N 169.411 165.110 155.127 -1.723 -0.790 2.671  C12 A1AZJ 3  
A1AZJ C14 C4  C 0 1 N N N N N N 168.019 165.023 153.096 -3.563 0.643  3.321  C14 A1AZJ 4  
A1AZJ C01 C5  C 0 1 N N N N N N 175.852 165.381 159.898 -0.594 -1.643 -5.646 C01 A1AZJ 5  
A1AZJ C03 C6  C 0 1 Y N N N N N 173.685 166.270 160.095 -0.834 -0.763 -3.451 C03 A1AZJ 6  
A1AZJ C04 C7  C 0 1 Y N N N N N 173.175 167.539 160.358 -1.577 -0.183 -2.433 C04 A1AZJ 7  
A1AZJ C05 C8  C 0 1 Y N N N N N 172.014 167.956 159.715 -0.980 0.104  -1.221 C05 A1AZJ 8  
A1AZJ C06 C9  C 0 1 Y N N N N N 171.332 167.149 158.773 0.357  -0.186 -1.021 C06 A1AZJ 9  
A1AZJ C07 C10 C 0 1 Y N N N N N 171.890 165.882 158.561 1.100  -0.765 -2.034 C07 A1AZJ 10 
A1AZJ C08 C11 C 0 1 Y N N N N N 173.046 165.443 159.194 0.506  -1.059 -3.247 C08 A1AZJ 11 
A1AZJ C09 C12 C 0 1 N N N N N N 169.987 167.603 158.021 1.006  0.127  0.302  C09 A1AZJ 12 
A1AZJ C15 C13 C 0 1 N N N N N N 166.623 165.089 152.500 -4.540 1.705  2.812  C15 A1AZJ 13 
A1AZJ C16 C14 C 0 1 N N N N N N 165.994 166.452 152.722 -5.455 1.084  1.752  C16 A1AZJ 14 
A1AZJ C18 C15 C 0 1 N N N N N N 167.377 166.634 154.807 -3.619 -0.512 1.191  C18 A1AZJ 15 
A1AZJ C19 C16 C 0 1 N N N N N N 165.572 168.282 154.324 -5.488 -0.150 -0.400 C19 A1AZJ 16 
A1AZJ C22 C17 C 0 1 Y N N N N N 168.871 167.744 159.099 1.977  -0.969 0.658  C22 A1AZJ 17 
A1AZJ C23 C18 C 0 1 Y N N N N N 167.899 166.763 159.269 3.202  -0.652 1.214  C23 A1AZJ 18 
A1AZJ C24 C19 C 0 1 Y N N N N N 166.895 166.876 160.225 4.094  -1.655 1.542  C24 A1AZJ 19 
A1AZJ C25 C20 C 0 1 Y N N N N N 166.844 167.996 161.037 3.759  -2.981 1.312  C25 A1AZJ 20 
A1AZJ C27 C21 C 0 1 N N N N N N 164.899 169.106 161.769 4.222  -5.312 1.370  C27 A1AZJ 21 
A1AZJ C28 C22 C 0 1 Y N N N N N 167.791 169.003 160.905 2.528  -3.297 0.754  C28 A1AZJ 22 
A1AZJ C29 C23 C 0 1 Y N N N N N 168.786 168.868 159.942 1.638  -2.290 0.433  C29 A1AZJ 23 
A1AZJ C30 C24 C 0 1 Y N N N N N 170.115 168.929 157.146 1.743  1.438  0.201  C30 A1AZJ 24 
A1AZJ C31 C25 C 0 1 Y N N N N N 169.004 169.638 156.656 1.428  2.475  1.060  C31 A1AZJ 25 
A1AZJ C32 C26 C 0 1 Y N N N N N 169.149 170.789 155.883 2.102  3.677  0.971  C32 A1AZJ 26 
A1AZJ C33 C27 C 0 1 Y N N N N N 170.422 171.252 155.588 3.097  3.844  0.018  C33 A1AZJ 27 
A1AZJ C35 C28 C 0 1 N N N N N N 169.809 173.487 155.122 4.773  5.126  -1.077 C35 A1AZJ 28 
A1AZJ C36 C29 C 0 1 Y N N N N N 171.544 170.580 156.052 3.411  2.802  -0.843 C36 A1AZJ 29 
A1AZJ C37 C30 C 0 1 Y N N N N N 171.382 169.435 156.820 2.737  1.600  -0.745 C37 A1AZJ 30 
A1AZJ N13 N1  N 0 1 N N N N N N 168.000 165.273 154.550 -2.766 0.131  2.199  N13 A1AZJ 31 
A1AZJ O02 O1  O 0 1 N N N N N N 174.824 165.858 160.728 -1.420 -1.046 -4.644 O02 A1AZJ 32 
A1AZJ O10 O2  O 0 1 N N N N N N 169.658 166.465 157.173 0.002  0.222  1.314  O10 A1AZJ 33 
A1AZJ O20 O3  O 0 1 N N N N N N 165.117 168.651 155.427 -6.429 0.564  -1.037 O20 A1AZJ 34 
A1AZJ O21 O4  O 0 1 N N N N N N 165.729 168.998 153.313 -5.353 -1.326 -0.643 O21 A1AZJ 35 
A1AZJ O26 O5  O 0 1 N N N N N N 165.854 168.103 161.980 4.634  -3.970 1.634  O26 A1AZJ 36 
A1AZJ O34 O6  O 0 1 N N N N N N 170.608 172.380 154.828 3.761  5.026  -0.073 O34 A1AZJ 37 
A1AZJ H1  H1  H 0 1 N N N N N N 165.271 166.152 154.736 -4.041 1.323  0.143  H1  A1AZJ 38 
A1AZJ H2  H2  H 0 1 N N N N N N 171.057 166.484 155.605 0.022  -1.768 1.871  H2  A1AZJ 39 
A1AZJ H3  H3  H 0 1 N N N N N N 169.497 167.302 155.252 -1.197 -1.324 0.651  H3  A1AZJ 40 
A1AZJ H4  H4  H 0 1 N N N N N N 169.384 164.340 155.912 -2.175 -1.746 2.935  H4  A1AZJ 41 
A1AZJ H5  H5  H 0 1 N N N N N N 170.086 164.788 154.321 -1.233 -0.365 3.547  H5  A1AZJ 42 
A1AZJ H6  H6  H 0 1 N N N N N N 168.440 164.024 152.911 -2.901 1.085  4.065  H6  A1AZJ 43 
A1AZJ H7  H7  H 0 1 N N N N N N 168.651 165.782 152.611 -4.122 -0.177 3.773  H7  A1AZJ 44 
A1AZJ H8  H8  H 0 1 N N N N N N 176.712 165.080 160.514 -1.183 -1.817 -6.546 H8  A1AZJ 45 
A1AZJ H9  H9  H 0 1 N N N N N N 175.489 164.514 159.327 0.236  -0.975 -5.878 H9  A1AZJ 46 
A1AZJ H10 H10 H 0 1 N N N N N N 176.160 166.175 159.202 -0.204 -2.592 -5.278 H10 A1AZJ 47 
A1AZJ H11 H11 H 0 1 N N N N N N 173.677 168.194 161.055 -2.622 0.044  -2.588 H11 A1AZJ 48 
A1AZJ H12 H12 H 0 1 N N N N N N 171.617 168.934 159.944 -1.558 0.556  -0.428 H12 A1AZJ 49 
A1AZJ H13 H13 H 0 1 N N N N N N 171.397 165.213 157.871 2.144  -0.990 -1.877 H13 A1AZJ 50 
A1AZJ H14 H14 H 0 1 N N N N N N 173.442 164.461 158.982 1.086  -1.510 -4.037 H14 A1AZJ 51 
A1AZJ H15 H15 H 0 1 N N N N N N 165.994 164.322 152.975 -5.142 2.074  3.642  H15 A1AZJ 52 
A1AZJ H16 H16 H 0 1 N N N N N N 166.685 164.894 151.419 -3.982 2.531  2.371  H16 A1AZJ 53 
A1AZJ H17 H17 H 0 1 N N N N N N 166.571 167.213 152.177 -6.124 1.848  1.356  H17 A1AZJ 54 
A1AZJ H18 H18 H 0 1 N N N N N N 164.959 166.441 152.350 -6.042 0.283  2.202  H18 A1AZJ 55 
A1AZJ H19 H19 H 0 1 N N N N N N 168.033 167.405 154.377 -4.177 -1.326 1.654  H19 A1AZJ 56 
A1AZJ H20 H20 H 0 1 N N N N N N 167.300 166.783 155.894 -2.997 -0.909 0.389  H20 A1AZJ 57 
A1AZJ H21 H21 H 0 1 N N N N N N 167.925 165.886 158.639 3.463  0.381  1.392  H21 A1AZJ 58 
A1AZJ H22 H22 H 0 1 N N N N N N 166.159 166.093 160.333 5.051  -1.406 1.976  H22 A1AZJ 59 
A1AZJ H23 H23 H 0 1 N N N N N N 164.164 169.091 162.587 5.011  -6.001 1.672  H23 A1AZJ 60 
A1AZJ H24 H24 H 0 1 N N N N N N 165.397 170.086 161.742 3.314  -5.531 1.932  H24 A1AZJ 61 
A1AZJ H25 H25 H 0 1 N N N N N N 164.386 168.929 160.812 4.026  -5.429 0.304  H25 A1AZJ 62 
A1AZJ H26 H26 H 0 1 N N N N N N 167.756 169.876 161.539 2.265  -4.329 0.575  H26 A1AZJ 63 
A1AZJ H27 H27 H 0 1 N N N N N N 169.519 169.654 159.838 0.678  -2.536 0.003  H27 A1AZJ 64 
A1AZJ H28 H28 H 0 1 N N N N N N 168.011 169.281 156.885 0.653  2.345  1.802  H28 A1AZJ 65 
A1AZJ H29 H29 H 0 1 N N N N N N 168.279 171.314 155.518 1.855  4.487  1.641  H29 A1AZJ 66 
A1AZJ H30 H30 H 0 1 N N N N N N 170.062 174.313 154.442 5.223  6.118  -1.041 H30 A1AZJ 67 
A1AZJ H31 H31 H 0 1 N N N N N N 168.750 173.219 154.995 5.539  4.372  -0.897 H31 A1AZJ 68 
A1AZJ H32 H32 H 0 1 N N N N N N 169.986 173.801 156.161 4.327  4.964  -2.059 H32 A1AZJ 69 
A1AZJ H33 H33 H 0 1 N N N N N N 172.533 170.944 155.818 4.185  2.930  -1.585 H33 A1AZJ 70 
A1AZJ H34 H34 H 0 1 N N N N N N 172.260 168.917 157.178 2.982  0.789  -1.415 H34 A1AZJ 71 
A1AZJ H36 H36 H 0 1 N N N N N N 164.902 169.575 155.388 -6.975 0.094  -1.681 H36 A1AZJ 72 
# 
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 
A1AZJ C15 C16 SING N N 1  
A1AZJ C15 C14 SING N N 2  
A1AZJ C16 C17 SING N N 3  
A1AZJ C14 N13 SING N N 4  
A1AZJ O21 C19 DOUB N N 5  
A1AZJ C17 C19 SING N N 6  
A1AZJ C17 C18 SING N N 7  
A1AZJ C19 O20 SING N N 8  
A1AZJ N13 C18 SING N N 9  
A1AZJ N13 C12 SING N N 10 
A1AZJ O34 C35 SING N N 11 
A1AZJ O34 C33 SING N N 12 
A1AZJ C12 C11 SING N N 13 
A1AZJ C33 C32 DOUB Y N 14 
A1AZJ C33 C36 SING Y N 15 
A1AZJ C11 O10 SING N N 16 
A1AZJ C32 C31 SING Y N 17 
A1AZJ C36 C37 DOUB Y N 18 
A1AZJ C31 C30 DOUB Y N 19 
A1AZJ C37 C30 SING Y N 20 
A1AZJ C30 C09 SING N N 21 
A1AZJ O10 C09 SING N N 22 
A1AZJ C09 C06 SING N N 23 
A1AZJ C09 C22 SING N N 24 
A1AZJ C07 C06 DOUB Y N 25 
A1AZJ C07 C08 SING Y N 26 
A1AZJ C06 C05 SING Y N 27 
A1AZJ C22 C23 DOUB Y N 28 
A1AZJ C22 C29 SING Y N 29 
A1AZJ C08 C03 DOUB Y N 30 
A1AZJ C23 C24 SING Y N 31 
A1AZJ C05 C04 DOUB Y N 32 
A1AZJ C01 O02 SING N N 33 
A1AZJ C29 C28 DOUB Y N 34 
A1AZJ C03 C04 SING Y N 35 
A1AZJ C03 O02 SING N N 36 
A1AZJ C24 C25 DOUB Y N 37 
A1AZJ C28 C25 SING Y N 38 
A1AZJ C25 O26 SING N N 39 
A1AZJ C27 O26 SING N N 40 
A1AZJ C17 H1  SING N N 41 
A1AZJ C11 H2  SING N N 42 
A1AZJ C11 H3  SING N N 43 
A1AZJ C12 H4  SING N N 44 
A1AZJ C12 H5  SING N N 45 
A1AZJ C14 H6  SING N N 46 
A1AZJ C14 H7  SING N N 47 
A1AZJ C01 H8  SING N N 48 
A1AZJ C01 H9  SING N N 49 
A1AZJ C01 H10 SING N N 50 
A1AZJ C04 H11 SING N N 51 
A1AZJ C05 H12 SING N N 52 
A1AZJ C07 H13 SING N N 53 
A1AZJ C08 H14 SING N N 54 
A1AZJ C15 H15 SING N N 55 
A1AZJ C15 H16 SING N N 56 
A1AZJ C16 H17 SING N N 57 
A1AZJ C16 H18 SING N N 58 
A1AZJ C18 H19 SING N N 59 
A1AZJ C18 H20 SING N N 60 
A1AZJ C23 H21 SING N N 61 
A1AZJ C24 H22 SING N N 62 
A1AZJ C27 H23 SING N N 63 
A1AZJ C27 H24 SING N N 64 
A1AZJ C27 H25 SING N N 65 
A1AZJ C28 H26 SING N N 66 
A1AZJ C29 H27 SING N N 67 
A1AZJ C31 H28 SING N N 68 
A1AZJ C32 H29 SING N N 69 
A1AZJ C35 H30 SING N N 70 
A1AZJ C35 H31 SING N N 71 
A1AZJ C35 H32 SING N N 72 
A1AZJ C36 H33 SING N N 73 
A1AZJ C37 H34 SING N N 74 
A1AZJ O20 H36 SING N N 75 
# 
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 
A1AZJ SMILES           ACDLabs              12.01 "COc1ccc(cc1)C(OCCN1CCCC(C1)C(=O)O)(c1ccc(OC)cc1)c1ccc(OC)cc1"                                                                                                                           
A1AZJ InChI            InChI                1.06  "InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1" 
A1AZJ InChIKey         InChI                1.06  VDLDUZLDZBVOAS-QFIPXVFZSA-N                                                                                                                                                              
A1AZJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C(OCCN2CCC[C@@H](C2)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4"                                                                                                                      
A1AZJ SMILES           CACTVS               3.385 "COc1ccc(cc1)C(OCCN2CCC[CH](C2)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4"                                                                                                                        
A1AZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(c2ccc(cc2)OC)(c3ccc(cc3)OC)OCCN4CCC[C@@H](C4)C(=O)O"                                                                                                                      
A1AZJ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(c2ccc(cc2)OC)(c3ccc(cc3)OC)OCCN4CCCC(C4)C(=O)O"                                                                                                                           
# 
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 
A1AZJ "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid"    
A1AZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZJ "Create component" 2024-07-18 RCSB 
A1AZJ "Initial release"  2025-05-07 RCSB 
# 
