data_A1I70
# 
_chem_comp.id                                    A1I70 
_chem_comp.name                                  "(2~{S})-2-[[(~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]-3-phenyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-25 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        341.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I70 
_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        9QK6 
_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 
A1I70 C4  C1  C 0 1 Y N N N N N 2.652 -19.510 -1.132 4.176  -0.977 1.692  C4  A1I70 1  
A1I70 C5  C2  C 0 1 Y N N N N N 2.699 -18.614 -2.191 2.956  -0.528 1.235  C5  A1I70 2  
A1I70 C6  C3  C 0 1 Y N N N N N 3.874 -18.428 -2.923 2.870  0.133  0.005  C6  A1I70 3  
A1I70 C7  C4  C 0 1 N N N N N N 4.106 -17.415 -3.970 1.570  0.614  -0.484 C7  A1I70 4  
A1I70 C8  C5  C 0 1 N N N N N N 3.244 -16.755 -4.708 0.457  0.417  0.254  C8  A1I70 5  
A1I70 C13 C6  C 0 1 Y N N N N N 3.621 -10.586 -5.736 -4.845 -2.784 -1.415 C13 A1I70 6  
A1I70 C15 C7  C 0 1 Y N N N N N 5.200 -12.399 -5.550 -4.260 -1.079 0.161  C15 A1I70 7  
A1I70 C17 C8  C 0 1 Y N N N N N 4.120 -11.502 -3.590 -3.404 -3.299 0.426  C17 A1I70 8  
A1I70 C20 C9  C 0 1 N N N N N N 6.463 -15.163 -7.839 -3.421 2.626  0.398  C20 A1I70 9  
A1I70 C1  C10 C 0 1 Y N N N N N 5.000 -19.170 -2.569 4.026  0.336  -0.758 C1  A1I70 10 
A1I70 C12 C11 C 0 1 Y N N N N N 3.430 -10.595 -4.369 -4.080 -3.696 -0.712 C12 A1I70 11 
A1I70 C14 C12 C 0 1 Y N N N N N 4.501 -11.480 -6.324 -4.932 -1.475 -0.980 C14 A1I70 12 
A1I70 C16 C13 C 0 1 Y N N N N N 4.999 -12.398 -4.175 -3.500 -1.993 0.867  C16 A1I70 13 
A1I70 C18 C14 C 0 1 N N N N N N 6.146 -13.386 -6.187 -4.365 0.345  0.641  C18 A1I70 14 
A1I70 C19 C15 C 0 1 N N S N N N 5.443 -14.585 -6.847 -3.244 1.179  0.016  C19 A1I70 15 
A1I70 C2  C16 C 0 1 Y N N N N N 4.955 -20.059 -1.514 5.244  -0.117 -0.293 C2  A1I70 16 
A1I70 C25 C17 C 0 1 N N N N N N 7.308 -20.307 -1.517 6.217  0.760  -2.278 C25 A1I70 17 
A1I70 C3  C18 C 0 1 Y N N N N N 3.776 -20.244 -0.785 5.323  -0.771 0.937  C3  A1I70 18 
A1I70 C9  C19 C 0 1 N N N N N N 3.648 -15.750 -5.720 -0.837 0.896  -0.233 C9  A1I70 19 
A1I70 N23 N1  N 0 1 N N N N N N 4.975 -15.565 -5.871 -1.949 0.700  0.503  N23 A1I70 20 
A1I70 O10 O1  O 0 1 N N N N N N 2.821 -15.113 -6.383 -0.910 1.471  -1.303 O10 A1I70 21 
A1I70 O11 O2  O 0 1 N N N N N N 3.767 -21.169 0.226  6.522  -1.215 1.393  O11 A1I70 22 
A1I70 O21 O3  O 0 1 N N N N N N 7.344 -15.918 -7.389 -2.554 3.198  1.014  O21 A1I70 23 
A1I70 O22 O4  O 0 1 N N N N N N 6.377 -14.771 -9.030 -4.542 3.279  0.053  O22 A1I70 24 
A1I70 O24 O5  O 0 1 N N N N N N 6.036 -20.705 -1.016 6.369  0.078  -1.031 O24 A1I70 25 
A1I70 H27 H1  H 0 1 N N N N N N 1.735 -19.636 -0.575 4.241  -1.488 2.641  H27 A1I70 26 
A1I70 H28 H2  H 0 1 N N N N N N 1.814 -18.053 -2.453 2.066  -0.687 1.827  H28 A1I70 27 
A1I70 H29 H3  H 0 1 N N N N N N 5.143 -17.181 -4.158 1.505  1.124  -1.433 H29 A1I70 28 
A1I70 H30 H4  H 0 1 N N N N N N 2.191 -16.954 -4.571 0.521  -0.093 1.203  H30 A1I70 29 
A1I70 H33 H5  H 0 1 N N N N N N 3.082 -9.879  -6.350 -5.370 -3.093 -2.306 H33 A1I70 30 
A1I70 H36 H6  H 0 1 N N N N N N 3.974 -11.513 -2.520 -2.807 -4.012 0.976  H36 A1I70 31 
A1I70 H26 H7  H 0 1 N N N N N N 5.917 -19.048 -3.126 3.964  0.842  -1.710 H26 A1I70 32 
A1I70 H32 H8  H 0 1 N N N N N N 2.745 -9.897  -3.912 -4.012 -4.719 -1.051 H32 A1I70 33 
A1I70 H34 H9  H 0 1 N N N N N N 4.645 -11.463 -7.394 -5.526 -0.761 -1.532 H34 A1I70 34 
A1I70 H35 H10 H 0 1 N N N N N N 5.534 -13.103 -3.556 -2.981 -1.686 1.764  H35 A1I70 35 
A1I70 H38 H11 H 0 1 N N N N N N 6.729 -12.860 -6.957 -5.330 0.757  0.349  H38 A1I70 36 
A1I70 H37 H12 H 0 1 N N N N N N 6.824 -13.767 -5.410 -4.273 0.370  1.727  H37 A1I70 37 
A1I70 H39 H13 H 0 1 N N N N N N 4.584 -14.206 -7.419 -3.282 1.082  -1.069 H39 A1I70 38 
A1I70 H44 H14 H 0 1 N N N N N N 8.096 -20.905 -1.035 5.539  0.196  -2.920 H44 A1I70 39 
A1I70 H42 H15 H 0 1 N N N N N N 7.340 -20.467 -2.605 5.806  1.754  -2.101 H42 A1I70 40 
A1I70 H43 H16 H 0 1 N N N N N N 7.471 -19.241 -1.298 7.188  0.849  -2.765 H43 A1I70 41 
A1I70 H41 H17 H 0 1 N N N N N N 5.627 -16.090 -5.324 -1.891 0.241  1.356  H41 A1I70 42 
A1I70 H31 H18 H 0 1 N N N N N N 2.908 -21.188 0.631  7.004  -0.570 1.928  H31 A1I70 43 
A1I70 H1  H19 H 0 1 N N N N N N 7.090 -15.140 -9.538 -4.610 4.206  0.321  H1  A1I70 44 
# 
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 
A1I70 C1  C2  DOUB Y N 1  
A1I70 C1  C6  SING Y N 2  
A1I70 C2  C3  SING Y N 3  
A1I70 C2  O24 SING N N 4  
A1I70 C3  C4  DOUB Y N 5  
A1I70 C3  O11 SING N N 6  
A1I70 C4  C5  SING Y N 7  
A1I70 C5  C6  DOUB Y N 8  
A1I70 C6  C7  SING N N 9  
A1I70 C7  C8  DOUB N E 10 
A1I70 C8  C9  SING N N 11 
A1I70 C9  O10 DOUB N N 12 
A1I70 C9  N23 SING N N 13 
A1I70 C12 C13 SING Y N 14 
A1I70 C12 C17 DOUB Y N 15 
A1I70 C13 C14 DOUB Y N 16 
A1I70 C14 C15 SING Y N 17 
A1I70 C15 C16 DOUB Y N 18 
A1I70 C15 C18 SING N N 19 
A1I70 C16 C17 SING Y N 20 
A1I70 C18 C19 SING N N 21 
A1I70 C19 C20 SING N N 22 
A1I70 C19 N23 SING N N 23 
A1I70 C20 O21 DOUB N N 24 
A1I70 C20 O22 SING N N 25 
A1I70 O24 C25 SING N N 26 
A1I70 C4  H27 SING N N 27 
A1I70 C5  H28 SING N N 28 
A1I70 C7  H29 SING N N 29 
A1I70 C8  H30 SING N N 30 
A1I70 C13 H33 SING N N 31 
A1I70 C17 H36 SING N N 32 
A1I70 C1  H26 SING N N 33 
A1I70 C12 H32 SING N N 34 
A1I70 C14 H34 SING N N 35 
A1I70 C16 H35 SING N N 36 
A1I70 C18 H38 SING N N 37 
A1I70 C18 H37 SING N N 38 
A1I70 C19 H39 SING N N 39 
A1I70 C25 H44 SING N N 40 
A1I70 C25 H42 SING N N 41 
A1I70 C25 H43 SING N N 42 
A1I70 N23 H41 SING N N 43 
A1I70 O11 H31 SING N N 44 
A1I70 O22 H1  SING N N 45 
# 
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 
A1I70 InChI            InChI                1.06  "InChI=1S/C19H19NO5/c1-25-17-12-14(7-9-16(17)21)8-10-18(22)20-15(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,15,21H,11H2,1H3,(H,20,22)(H,23,24)/b10-8+/t15-/m0/s1" 
A1I70 InChIKey         InChI                1.06  LGXSIEAJQHZERP-HQPKTYMTSA-N                                                                                                                                 
A1I70 SMILES_CANONICAL CACTVS               3.385 "COc1cc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(O)=O)ccc1O"                                                                                                           
A1I70 SMILES           CACTVS               3.385 "COc1cc(C=CC(=O)N[CH](Cc2ccccc2)C(O)=O)ccc1O"                                                                                                               
A1I70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O"                                                                                                           
A1I70 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C=CC(=O)NC(Cc2ccccc2)C(=O)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I70 
_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        "(2~{S})-2-[[(~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]-3-phenyl-propanoic 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 
A1I70 "Create component" 2025-03-25 PDBE 
A1I70 "Initial release"  2025-07-02 RCSB 
# 
