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 #