data_PL7
# 
_chem_comp.id                                    PL7 
_chem_comp.name                                  "(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PHENYLACETYL LACTIVICIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        382.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PL7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  RCSB 
# 
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.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 
PL7 O16  O16  O 0 1 N N N 50.733 58.967 33.611 2.150  3.334  -5.276 O16  PL7 1  
PL7 C9   C9   C 0 1 N N N 50.296 60.127 33.903 2.807  3.503  -4.098 C9   PL7 2  
PL7 O17  O17  O 0 1 N N N 50.964 61.208 33.932 4.024  3.438  -4.000 O17  PL7 3  
PL7 C10  C10  C 0 1 N N N 48.843 60.282 34.288 1.841  3.771  -2.963 C10  PL7 4  
PL7 C11  C11  C 0 1 N N N 48.607 59.314 35.427 2.530  3.876  -1.604 C11  PL7 5  
PL7 C8   C8   C 0 1 N N N 47.130 59.372 35.616 1.521  4.091  -0.499 C8   PL7 6  
PL7 C12  C12  C 0 1 N N N 46.266 58.275 35.197 1.251  5.509  -0.095 C12  PL7 7  
PL7 O19  O19  O 0 1 N N N 46.647 57.145 35.447 0.384  6.180  -0.616 O19  PL7 8  
PL7 O18  O18  O 0 1 N N N 45.208 58.515 34.577 2.076  5.850  0.904  O18  PL7 9  
PL7 N1   N1   N 0 1 N N N 46.530 60.353 36.124 0.833  3.186  0.121  N1   PL7 10 
PL7 O13  O13  O 0 1 N N N 46.927 61.543 36.643 1.147  1.906  -0.351 O13  PL7 11 
PL7 C5   C5   C 0 1 N N N 45.841 62.390 36.973 0.364  0.965  0.366  C5   PL7 12 
PL7 C3   C3   C 0 1 N N S 45.128 61.817 38.220 0.687  -0.436 -0.130 C3   PL7 13 
PL7 C4   C4   C 0 1 N N N 44.216 60.673 37.914 0.353  -0.571 -1.601 C4   PL7 14 
PL7 O14  O14  O 0 1 N N N 44.394 59.491 38.274 1.100  -0.271 -2.523 O14  PL7 15 
PL7 N2   N2   N 0 1 N N N 46.104 61.479 39.267 2.088  -0.745 0.023  N2   PL7 16 
PL7 C6   C6   C 0 1 N N N 46.975 62.348 39.783 2.612  -1.357 1.152  C6   PL7 17 
PL7 O15  O15  O 0 1 N N N 47.092 63.508 39.355 1.968  -1.706 2.138  O15  PL7 18 
PL7 C7   C7   C 0 1 N N N 47.806 61.794 40.916 4.108  -1.559 1.038  C7   PL7 19 
PL7 O34  O34  O 0 1 N N N 49.189 62.182 40.976 4.615  -2.196 2.192  O34  PL7 20 
PL7 C35  C35  C 0 1 Y N N 50.105 61.519 40.142 5.910  -1.906 2.551  C35  PL7 21 
PL7 C40  C40  C 0 1 Y N N 51.321 61.000 40.682 6.834  -1.577 1.569  C40  PL7 22 
PL7 C39  C39  C 0 1 Y N N 52.204 60.343 39.803 8.148  -1.283 1.934  C39  PL7 23 
PL7 C38  C38  C 0 1 Y N N 51.904 60.192 38.441 8.524  -1.321 3.277  C38  PL7 24 
PL7 C37  C37  C 0 1 Y N N 50.722 60.718 37.905 7.587  -1.652 4.255  C37  PL7 25 
PL7 C36  C36  C 0 1 Y N N 49.849 61.382 38.752 6.273  -1.946 3.890  C36  PL7 26 
PL7 OXT  OXT  O 0 1 N N N 43.057 61.006 37.124 -0.913 -1.024 -1.794 OXT  PL7 27 
PL7 H16  H16  H 0 1 N N N 50.234 58.159 33.589 2.726  3.156  -6.050 H16  PL7 28 
PL7 H101 1H10 H 0 0 N N N 48.140 60.144 33.434 1.281  4.684  -3.194 H101 PL7 29 
PL7 H102 2H10 H 0 0 N N N 48.557 61.332 34.530 1.145  2.925  -2.933 H102 PL7 30 
PL7 H111 1H11 H 0 0 N N N 49.202 59.523 36.346 3.277  4.677  -1.586 H111 PL7 31 
PL7 H112 2H11 H 0 0 N N N 49.015 58.290 35.259 3.070  2.946  -1.396 H112 PL7 32 
PL7 H18  H18  H 0 1 N N N 44.645 57.800 34.304 1.920  6.766  1.219  H18  PL7 33 
PL7 H5C1 1H5C H 0 0 N N N 45.144 62.544 36.116 0.602  1.071  1.429  H5C1 PL7 34 
PL7 H5C2 2H5C H 0 0 N N N 46.154 63.451 37.110 -0.695 1.209  0.223  H5C2 PL7 35 
PL7 H3   H3   H 0 1 N N N 44.463 62.624 38.607 0.158  -1.203 0.446  H3   PL7 36 
PL7 H2   H2   H 0 1 N N N 46.185 60.548 39.676 2.722  -0.501 -0.734 H2   PL7 37 
PL7 HOT  HOT  H 0 1 N N N 42.477 60.279 36.930 -1.192 -1.097 -2.732 HOT  PL7 38 
PL7 H7C1 1H7C H 0 0 N N N 47.735 60.681 40.916 4.322  -2.191 0.171  H7C1 PL7 39 
PL7 H7C2 2H7C H 0 0 N N N 47.313 62.035 41.887 4.609  -0.594 0.909  H7C2 PL7 40 
PL7 H40  H40  H 0 1 N N N 51.572 61.104 41.751 6.547  -1.546 0.522  H40  PL7 41 
PL7 H36  H36  H 0 1 N N N 48.933 61.810 38.311 5.547  -2.204 4.657  H36  PL7 42 
PL7 H39  H39  H 0 1 N N N 53.153 59.937 40.191 8.878  -1.025 1.173  H39  PL7 43 
PL7 H38  H38  H 0 1 N N N 52.606 59.653 37.783 9.548  -1.091 3.560  H38  PL7 44 
PL7 H37  H37  H 0 1 N N N 50.483 60.611 36.834 7.880  -1.681 5.300  H37  PL7 45 
# 
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 
PL7 O16 C9   SING N N 1  
PL7 O16 H16  SING N N 2  
PL7 C9  O17  DOUB N N 3  
PL7 C9  C10  SING N N 4  
PL7 C10 C11  SING N N 5  
PL7 C10 H101 SING N N 6  
PL7 C10 H102 SING N N 7  
PL7 C11 C8   SING N N 8  
PL7 C11 H111 SING N N 9  
PL7 C11 H112 SING N N 10 
PL7 C8  C12  SING N N 11 
PL7 C8  N1   DOUB N E 12 
PL7 C12 O19  DOUB N N 13 
PL7 C12 O18  SING N N 14 
PL7 O18 H18  SING N N 15 
PL7 N1  O13  SING N N 16 
PL7 O13 C5   SING N N 17 
PL7 C5  C3   SING N N 18 
PL7 C5  H5C1 SING N N 19 
PL7 C5  H5C2 SING N N 20 
PL7 C3  C4   SING N N 21 
PL7 C3  N2   SING N N 22 
PL7 C3  H3   SING N N 23 
PL7 C4  O14  DOUB N N 24 
PL7 C4  OXT  SING N N 25 
PL7 N2  C6   SING N N 26 
PL7 N2  H2   SING N N 27 
PL7 C6  O15  DOUB N N 28 
PL7 C6  C7   SING N N 29 
PL7 C7  O34  SING N N 30 
PL7 C7  H7C1 SING N N 31 
PL7 C7  H7C2 SING N N 32 
PL7 O34 C35  SING N N 33 
PL7 C35 C40  SING Y N 34 
PL7 C35 C36  DOUB Y N 35 
PL7 C40 C39  DOUB Y N 36 
PL7 C40 H40  SING N N 37 
PL7 C39 C38  SING Y N 38 
PL7 C39 H39  SING N N 39 
PL7 C38 C37  DOUB Y N 40 
PL7 C38 H38  SING N N 41 
PL7 C37 C36  SING Y N 42 
PL7 C37 H37  SING N N 43 
PL7 C36 H36  SING N N 44 
PL7 OXT HOT  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 
PL7 SMILES           ACDLabs              10.04 O=C(O)CCC(=N\OCC(C(=O)O)NC(=O)COc1ccccc1)/C(=O)O                                                                                                                                      
PL7 InChI            InChI                1.02b InChI=1/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1/f/h17,20,22,24H 
PL7 InChIKey         InChI                1.02b LDNKNKRRFZRLIG-PAQFPQHADA                                                                                                                                                             
PL7 SMILES_CANONICAL CACTVS               3.341 OC(=O)CC\C(=N/OC[C@H](NC(=O)COc1ccccc1)C(O)=O)C(O)=O                                                                                                                                  
PL7 SMILES           CACTVS               3.341 OC(=O)CCC(=NOC[CH](NC(=O)COc1ccccc1)C(O)=O)C(O)=O                                                                                                                                     
PL7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)OCC(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C(=O)O                                                                                                                              
PL7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)OCC(=O)NC(CON=C(CCC(=O)O)C(=O)O)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 
PL7 "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-2-({(2S)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid"        
PL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E)-2-[(2S)-3-hydroxy-3-oxo-2-(2-phenoxyethanoylamino)propoxy]iminopentanedioic acid" 
# 
