data_E0D
# 
_chem_comp.id                                    E0D 
_chem_comp.name                                  "(3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-07 
_chem_comp.pdbx_modified_date                    2018-06-08 
_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                        328.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0D 
_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        5XXH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
E0D OAW O1  O 0 1 N N N 13.602 0.875  0.312  -5.028 0.487  -2.491 OAW E0D 1  
E0D CAV C1  C 0 1 N N N 12.736 0.598  -0.523 -5.279 0.232  -1.197 CAV E0D 2  
E0D OAX O2  O 0 1 N N N 11.964 1.435  -1.061 -6.400 -0.047 -0.843 OAX E0D 3  
E0D CAR C2  C 0 1 N N S 12.602 -0.905 -0.885 -4.163 0.293  -0.186 CAR E0D 4  
E0D CAQ C3  C 0 1 N N N 13.881 -1.332 -1.533 -3.080 -0.724 -0.559 CAQ E0D 5  
E0D CAS C4  C 0 1 N N N 11.365 -1.171 -1.788 -4.714 -0.039 1.203  CAS E0D 6  
E0D CAT C5  C 0 1 N N N 11.332 -2.678 -2.162 -3.588 0.055  2.235  CAT E0D 7  
E0D CAU C6  C 0 1 N N N 12.627 -3.052 -2.827 -2.498 -0.965 1.891  CAU E0D 8  
E0D NAO N1  N 0 1 N N N 13.747 -2.781 -1.878 -2.065 -0.744 0.503  NAO E0D 9  
E0D C   C7  C 0 1 N N N 14.583 -3.728 -1.372 -0.761 -0.563 0.212  C   E0D 10 
E0D O   O3  O 0 1 N N N 15.506 -3.468 -0.601 -0.417 -0.382 -0.937 O   E0D 11 
E0D CA  C8  C 0 1 N N N 14.328 -5.161 -1.829 0.268  -0.588 1.312  CA  E0D 12 
E0D N   N2  N 0 1 Y N N 15.269 -6.107 -1.135 1.599  -0.370 0.741  N   E0D 13 
E0D CAH C9  C 0 1 Y N N 14.955 -6.842 -0.056 2.453  -1.351 0.394  CAH E0D 14 
E0D CAE C10 C 0 1 Y N N 16.515 -6.413 -1.494 2.147  0.870  0.479  CAE E0D 15 
E0D CAF C11 C 0 1 Y N N 17.260 -5.948 -2.526 1.680  2.170  0.648  CAF E0D 16 
E0D CAA C12 C 0 1 Y N N 18.555 -6.404 -2.724 2.472  3.237  0.286  CAA E0D 17 
E0D CAB C13 C 0 1 Y N N 19.078 -7.345 -1.848 3.736  3.032  -0.247 CAB E0D 18 
E0D CAC C14 C 0 1 Y N N 18.254 -7.787 -0.804 4.216  1.752  -0.422 CAC E0D 19 
E0D CAD C15 C 0 1 Y N N 16.993 -7.336 -0.634 3.426  0.664  -0.060 CAD E0D 20 
E0D CAG C16 C 0 1 Y N N 16.014 -7.599 0.282  3.612  -0.799 -0.110 CAG E0D 21 
E0D CAK C17 C 0 1 N N N 16.054 -8.482 1.351  4.751  -1.497 -0.582 CAK E0D 22 
E0D OAM O4  O 0 1 N N N 16.999 -9.239 1.595  5.710  -0.881 -1.002 OAM E0D 23 
E0D CAL C18 C 0 1 N N N 14.866 -8.527 2.318  4.773  -3.004 -0.564 CAL E0D 24 
E0D H1  H1  H 0 1 N N N 13.592 1.810  0.481  -5.775 0.435  -3.102 H1  E0D 25 
E0D H2  H2  H 0 1 N N N 12.471 -1.471 0.049  -3.735 1.295  -0.178 H2  E0D 26 
E0D H3  H3  H 0 1 N N N 14.721 -1.187 -0.838 -3.526 -1.714 -0.657 H3  E0D 27 
E0D H4  H4  H 0 1 N N N 14.055 -0.743 -2.446 -2.618 -0.436 -1.503 H4  E0D 28 
E0D H5  H5  H 0 1 N N N 11.438 -0.565 -2.703 -5.502 0.669  1.459  H5  E0D 29 
E0D H6  H6  H 0 1 N N N 10.447 -0.905 -1.244 -5.120 -1.050 1.200  H6  E0D 30 
E0D H7  H7  H 0 1 N N N 10.496 -2.867 -2.852 -3.164 1.059  2.221  H7  E0D 31 
E0D H8  H8  H 0 1 N N N 11.199 -3.280 -1.251 -3.985 -0.157 3.227  H8  E0D 32 
E0D H9  H9  H 0 1 N N N 12.614 -4.120 -3.089 -1.650 -0.835 2.563  H9  E0D 33 
E0D H10 H10 H 0 1 N N N 12.761 -2.452 -3.739 -2.897 -1.974 1.993  H10 E0D 34 
E0D H11 H11 H 0 1 N N N 13.291 -5.439 -1.588 0.048  0.200  2.033  H11 E0D 35 
E0D H12 H12 H 0 1 N N N 14.483 -5.228 -2.916 0.241  -1.555 1.813  H12 E0D 36 
E0D H13 H13 H 0 1 N N N 14.005 -6.828 0.458  2.261  -2.409 0.496  H13 E0D 37 
E0D H14 H14 H 0 1 N N N 16.842 -5.216 -3.201 0.697  2.341  1.062  H14 E0D 38 
E0D H15 H15 H 0 1 N N N 19.147 -6.032 -3.547 2.105  4.245  0.419  H15 E0D 39 
E0D H16 H16 H 0 1 N N N 20.083 -7.723 -1.966 4.346  3.878  -0.526 H16 E0D 40 
E0D H17 H17 H 0 1 N N N 18.643 -8.516 -0.109 5.200  1.594  -0.838 H17 E0D 41 
E0D H18 H18 H 0 1 N N N 15.064 -9.265 3.109  3.833  -3.376 -0.157 H18 E0D 42 
E0D H19 H19 H 0 1 N N N 14.723 -7.534 2.770  4.903  -3.378 -1.580 H19 E0D 43 
E0D H20 H20 H 0 1 N N N 13.957 -8.814 1.769  5.600  -3.348 0.057  H20 E0D 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 
E0D CAU CAT SING N N 1  
E0D CAU NAO SING N N 2  
E0D CAA CAF DOUB Y N 3  
E0D CAA CAB SING Y N 4  
E0D CAF CAE SING Y N 5  
E0D CAT CAS SING N N 6  
E0D NAO CAQ SING N N 7  
E0D NAO C   SING N N 8  
E0D CAB CAC DOUB Y N 9  
E0D CA  C   SING N N 10 
E0D CA  N   SING N N 11 
E0D CAS CAR SING N N 12 
E0D CAQ CAR SING N N 13 
E0D CAE N   SING Y N 14 
E0D CAE CAD DOUB Y N 15 
E0D C   O   DOUB N N 16 
E0D N   CAH SING Y N 17 
E0D OAX CAV DOUB N N 18 
E0D CAR CAV SING N N 19 
E0D CAC CAD SING Y N 20 
E0D CAD CAG SING Y N 21 
E0D CAV OAW SING N N 22 
E0D CAH CAG DOUB Y N 23 
E0D CAG CAK SING N N 24 
E0D CAK OAM DOUB N N 25 
E0D CAK CAL SING N N 26 
E0D OAW H1  SING N N 27 
E0D CAR H2  SING N N 28 
E0D CAQ H3  SING N N 29 
E0D CAQ H4  SING N N 30 
E0D CAS H5  SING N N 31 
E0D CAS H6  SING N N 32 
E0D CAT H7  SING N N 33 
E0D CAT H8  SING N N 34 
E0D CAU H9  SING N N 35 
E0D CAU H10 SING N N 36 
E0D CA  H11 SING N N 37 
E0D CA  H12 SING N N 38 
E0D CAH H13 SING N N 39 
E0D CAF H14 SING N N 40 
E0D CAA H15 SING N N 41 
E0D CAB H16 SING N N 42 
E0D CAC H17 SING N N 43 
E0D CAL H18 SING N N 44 
E0D CAL H19 SING N N 45 
E0D CAL H20 SING N N 46 
# 
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 
E0D InChI            InChI                1.03  "InChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1" 
E0D InChIKey         InChI                1.03  ZYTILVPFRSHVDL-ZDUSSCGKSA-N                                                                                                                          
E0D SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1cn(CC(=O)N2CCC[C@@H](C2)C(O)=O)c3ccccc13"                                                                                                   
E0D SMILES           CACTVS               3.385 "CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3ccccc13"                                                                                                     
E0D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCC[C@@H](C3)C(=O)O"                                                                                                   
E0D SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCCC(C3)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 
E0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-1-[2-(3-ethanoylindol-1-yl)ethanoyl]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 
E0D "Create component" 2017-07-07 PDBJ 
E0D "Initial release"  2018-06-13 RCSB 
# 
