data_A1CD7
# 
_chem_comp.id                                    A1CD7 
_chem_comp.name                                  advantame 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-26 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        458.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CD7 
_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        9OQ6 
_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 
A1CD7 C8  C1  C 0 1 Y N N N N N 176.208 169.176 92.490 -6.748  1.582  -0.833 C8  A1CD7 1  
A1CD7 C5  C2  C 0 1 Y N N N N N 176.613 169.553 95.204 -5.984  -0.506 0.821  C5  A1CD7 2  
A1CD7 C6  C3  C 0 1 Y N N N N N 177.271 168.485 94.589 -5.159  0.593  0.663  C6  A1CD7 3  
A1CD7 C4  C4  C 0 1 Y N N N N N 175.774 170.414 94.483 -7.195  -0.564 0.151  C4  A1CD7 4  
A1CD7 C1  C5  C 0 1 N N N N N N 174.667 170.925 90.989 -9.095  1.544  -2.175 C1  A1CD7 5  
A1CD7 C10 C6  C 0 1 N N N N N N 177.452 166.685 96.407 -2.748  0.029  0.525  C10 A1CD7 6  
A1CD7 C11 C7  C 0 1 N N N N N N 176.097 166.061 95.943 -1.411  0.092  1.266  C11 A1CD7 7  
A1CD7 C13 C8  C 0 1 N N S N N N 174.027 164.602 96.647 0.959   -0.357 1.059  C13 A1CD7 8  
A1CD7 C14 C9  C 0 1 N N N N N N 173.696 163.339 97.411 1.222   -1.544 1.987  C14 A1CD7 9  
A1CD7 C15 C10 C 0 1 N N N N N N 172.543 162.506 96.662 1.302   -2.810 1.173  C15 A1CD7 10 
A1CD7 C18 C11 C 0 1 N N N N N N 173.103 165.799 97.072 2.020   -0.310 -0.010 C18 A1CD7 11 
A1CD7 C21 C12 C 0 1 N N S N N N 170.828 166.926 96.897 4.348   -0.129 -0.706 C21 A1CD7 12 
A1CD7 C22 C13 C 0 1 N N N N N N 171.176 168.389 96.403 5.572   0.622  -0.177 C22 A1CD7 13 
A1CD7 C23 C14 C 0 1 Y N N N N N 171.204 168.672 94.898 5.205   2.060  0.084  C23 A1CD7 14 
A1CD7 C24 C15 C 0 1 Y N N N N N 170.149 169.269 94.196 4.726   2.437  1.324  C24 A1CD7 15 
A1CD7 C25 C16 C 0 1 Y N N N N N 170.220 169.521 92.819 4.389   3.756  1.564  C25 A1CD7 16 
A1CD7 C26 C17 C 0 1 Y N N N N N 171.361 169.186 92.098 4.531   4.698  0.562  C26 A1CD7 17 
A1CD7 C27 C18 C 0 1 Y N N N N N 172.425 168.597 92.779 5.011   4.321  -0.678 C27 A1CD7 18 
A1CD7 C28 C19 C 0 1 Y N N N N N 172.342 168.351 94.151 5.353   3.003  -0.916 C28 A1CD7 19 
A1CD7 C29 C20 C 0 1 N N N N N N 169.465 166.431 96.449 4.745   -1.533 -1.082 C29 A1CD7 20 
A1CD7 C3  C21 C 0 1 Y N N N N N 175.554 170.246 93.118 -7.579  0.484  -0.680 C3  A1CD7 21 
A1CD7 C32 C22 C 0 1 N N N N N N 168.048 164.595 96.052 6.012   -3.116 -2.334 C32 A1CD7 22 
A1CD7 C7  C23 C 0 1 Y N N N N N 177.043 168.322 93.215 -5.540  1.634  -0.162 C7  A1CD7 23 
A1CD7 C9  C24 C 0 1 N N N N N N 178.188 167.528 95.337 -3.842  0.655  1.393  C9  A1CD7 24 
A1CD7 N12 N1  N 0 1 N N N N N N 175.568 164.962 96.900 -0.361  -0.508 0.433  N12 A1CD7 25 
A1CD7 N20 N2  N 0 1 N N N N N N 171.811 165.853 96.564 3.317   -0.174 0.333  N20 A1CD7 26 
A1CD7 O16 O1  O 0 1 N N N N N N 171.816 163.245 95.937 1.059   -2.784 -0.010 O16 A1CD7 27 
A1CD7 O17 O2  O 0 1 N N N N N N 172.507 161.316 96.874 1.642   -3.967 1.763  O17 A1CD7 28 
A1CD7 O19 O3  O 0 1 N N N N N N 173.563 166.651 97.837 1.708   -0.394 -1.178 O19 A1CD7 29 
A1CD7 O2  O4  O 0 1 N N N N N N 174.726 171.090 92.393 -8.767  0.432  -1.340 O2  A1CD7 30 
A1CD7 O30 O5  O 0 1 N N N N N N 168.622 167.145 95.919 4.219   -2.476 -0.539 O30 A1CD7 31 
A1CD7 O31 O6  O 0 1 N N N N N N 169.206 165.116 96.671 5.681   -1.737 -2.022 O31 A1CD7 32 
A1CD7 O33 O7  O 0 1 N N N N N N 175.159 171.445 95.153 -8.007  -1.644 0.304  O33 A1CD7 33 
A1CD7 H1  H1  H 0 1 N N N N N N 176.064 169.010 91.433 -7.041  2.395  -1.481 H1  A1CD7 34 
A1CD7 H2  H2  H 0 1 N N N N N N 176.754 169.719 96.262 -5.684  -1.319 1.465  H2  A1CD7 35 
A1CD7 H3  H3  H 0 1 N N N N N N 173.972 171.663 90.561 -9.134  2.452  -1.572 H3  A1CD7 36 
A1CD7 H4  H4  H 0 1 N N N N N N 175.669 171.073 90.560 -8.335  1.654  -2.948 H4  A1CD7 37 
A1CD7 H5  H5  H 0 1 N N N N N N 174.314 169.910 90.754 -10.066 1.375  -2.641 H5  A1CD7 38 
A1CD7 H6  H6  H 0 1 N N N N N N 178.118 165.865 96.712 -2.670  0.579  -0.413 H6  A1CD7 39 
A1CD7 H7  H7  H 0 1 N N N N N N 177.250 167.334 97.272 -3.000  -1.011 0.317  H7  A1CD7 40 
A1CD7 H8  H8  H 0 1 N N N N N N 175.346 166.863 95.883 -1.160  1.132  1.474  H8  A1CD7 41 
A1CD7 H9  H9  H 0 1 N N N N N N 176.240 165.617 94.947 -1.489  -0.457 2.204  H9  A1CD7 42 
A1CD7 H10 H10 H 0 1 N N N N N N 173.890 164.421 95.571 0.984   0.567  1.637  H10 A1CD7 43 
A1CD7 H11 H11 H 0 1 N N N N N N 174.599 162.716 97.487 2.164   -1.392 2.515  H11 A1CD7 44 
A1CD7 H12 H12 H 0 1 N N N N N N 173.350 163.608 98.420 0.411   -1.628 2.710  H12 A1CD7 45 
A1CD7 H13 H13 H 0 1 N N N N N N 170.789 166.986 97.995 3.957   0.386  -1.584 H13 A1CD7 46 
A1CD7 H14 H14 H 0 1 N N N N N N 172.173 168.635 96.797 5.910   0.159  0.750  H14 A1CD7 47 
A1CD7 H15 H15 H 0 1 N N N N N N 170.430 169.066 96.845 6.372   0.579  -0.916 H15 A1CD7 48 
A1CD7 H16 H16 H 0 1 N N N N N N 169.253 169.544 94.733 4.615   1.701  2.107  H16 A1CD7 49 
A1CD7 H17 H17 H 0 1 N N N N N N 169.382 169.979 92.314 4.014   4.050  2.533  H17 A1CD7 50 
A1CD7 H18 H18 H 0 1 N N N N N N 171.421 169.377 91.037 4.264   5.728  0.748  H18 A1CD7 51 
A1CD7 H19 H19 H 0 1 N N N N N N 173.322 168.328 92.241 5.122   5.058  -1.461 H19 A1CD7 52 
A1CD7 H20 H20 H 0 1 N N N N N N 173.185 167.898 94.652 5.728   2.709  -1.885 H20 A1CD7 53 
A1CD7 H21 H21 H 0 1 N N N N N N 167.945 163.529 96.304 6.384   -3.612 -1.437 H21 A1CD7 54 
A1CD7 H22 H22 H 0 1 N N N N N N 167.164 165.143 96.409 5.122   -3.632 -2.692 H22 A1CD7 55 
A1CD7 H23 H23 H 0 1 N N N N N N 168.133 164.707 94.961 6.781   -3.139 -3.107 H23 A1CD7 56 
A1CD7 H24 H24 H 0 1 N N N N N N 177.530 167.508 92.699 -4.893  2.491  -0.282 H24 A1CD7 57 
A1CD7 H25 H25 H 0 1 N N N N N N 178.647 166.844 94.609 -3.591  1.695  1.601  H25 A1CD7 58 
A1CD7 H26 H26 H 0 1 N N N N N N 178.974 168.115 95.835 -3.920  0.105  2.331  H26 A1CD7 59 
A1CD7 H27 H27 H 0 1 N N N N N N 176.114 164.135 96.769 -0.561  -1.478 0.242  H27 A1CD7 60 
A1CD7 H29 H29 H 0 1 N N N N N N 171.522 165.129 95.937 3.567   -0.107 1.268  H29 A1CD7 61 
A1CD7 H30 H30 H 0 1 N N N N N N 171.791 160.928 96.385 1.679   -4.752 1.200  H30 A1CD7 62 
A1CD7 H31 H31 H 0 1 N N N N N N 175.410 171.422 96.069 -8.639  -1.561 1.032  H31 A1CD7 63 
# 
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 
A1CD7 C1  O2  SING N N 1  
A1CD7 C26 C27 DOUB Y N 2  
A1CD7 C26 C25 SING Y N 3  
A1CD7 O2  C3  SING N N 4  
A1CD7 C8  C3  DOUB Y N 5  
A1CD7 C8  C7  SING Y N 6  
A1CD7 C27 C28 SING Y N 7  
A1CD7 C25 C24 DOUB Y N 8  
A1CD7 C3  C4  SING Y N 9  
A1CD7 C7  C6  DOUB Y N 10 
A1CD7 C28 C23 DOUB Y N 11 
A1CD7 C24 C23 SING Y N 12 
A1CD7 C4  O33 SING N N 13 
A1CD7 C4  C5  DOUB Y N 14 
A1CD7 C6  C5  SING Y N 15 
A1CD7 C6  C9  SING N N 16 
A1CD7 C23 C22 SING N N 17 
A1CD7 C9  C10 SING N N 18 
A1CD7 O30 C29 DOUB N N 19 
A1CD7 O16 C15 DOUB N N 20 
A1CD7 C11 C10 SING N N 21 
A1CD7 C11 N12 SING N N 22 
A1CD7 C32 O31 SING N N 23 
A1CD7 C22 C21 SING N N 24 
A1CD7 C29 O31 SING N N 25 
A1CD7 C29 C21 SING N N 26 
A1CD7 N20 C21 SING N N 27 
A1CD7 N20 C18 SING N N 28 
A1CD7 C13 N12 SING N N 29 
A1CD7 C13 C18 SING N N 30 
A1CD7 C13 C14 SING N N 31 
A1CD7 C15 O17 SING N N 32 
A1CD7 C15 C14 SING N N 33 
A1CD7 C18 O19 DOUB N N 34 
A1CD7 C8  H1  SING N N 35 
A1CD7 C5  H2  SING N N 36 
A1CD7 C1  H3  SING N N 37 
A1CD7 C1  H4  SING N N 38 
A1CD7 C1  H5  SING N N 39 
A1CD7 C10 H6  SING N N 40 
A1CD7 C10 H7  SING N N 41 
A1CD7 C11 H8  SING N N 42 
A1CD7 C11 H9  SING N N 43 
A1CD7 C13 H10 SING N N 44 
A1CD7 C14 H11 SING N N 45 
A1CD7 C14 H12 SING N N 46 
A1CD7 C21 H13 SING N N 47 
A1CD7 C22 H14 SING N N 48 
A1CD7 C22 H15 SING N N 49 
A1CD7 C24 H16 SING N N 50 
A1CD7 C25 H17 SING N N 51 
A1CD7 C26 H18 SING N N 52 
A1CD7 C27 H19 SING N N 53 
A1CD7 C28 H20 SING N N 54 
A1CD7 C32 H21 SING N N 55 
A1CD7 C32 H22 SING N N 56 
A1CD7 C32 H23 SING N N 57 
A1CD7 C7  H24 SING N N 58 
A1CD7 C9  H25 SING N N 59 
A1CD7 C9  H26 SING N N 60 
A1CD7 N12 H27 SING N N 61 
A1CD7 N20 H29 SING N N 62 
A1CD7 O17 H30 SING N N 63 
A1CD7 O33 H31 SING N N 64 
# 
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 
A1CD7 SMILES           ACDLabs              14.52   "Oc1cc(ccc1OC)CCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC"                                                                                                                                                       
A1CD7 InChI            InChI                1.06    "InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1" 
A1CD7 InChIKey         InChI                1.06    YTKBWWKAVMSYHE-OALUTQOASA-N                                                                                                                                                                                  
A1CD7 SMILES_CANONICAL CACTVS               3.385   "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCCc2ccc(OC)c(O)c2"                                                                                                                                             
A1CD7 SMILES           CACTVS               3.385   "COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NCCCc2ccc(OC)c(O)c2"                                                                                                                                               
A1CD7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1O)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC"                                                                                                                                             
A1CD7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1O)CCCNC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)OC"                                                                                                                                                       
# 
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 
A1CD7 "SYSTEMATIC NAME" ACDLabs              14.52   "methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate"                                                                      
A1CD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-4-[[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[3-(4-methoxy-3-oxidanyl-phenyl)propylamino]-4-oxidanylidene-butanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1CD7 
_pdbx_chem_comp_synonyms.name         "methyl N-[3-(3-hydroxy-4-methoxyphenyl)propyl]-L-alpha-aspartyl-L-phenylalaninate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CD7 "Create component" 2025-05-26 RCSB 
A1CD7 "Initial release"  2025-09-03 RCSB 
# 
