data_D40 # _chem_comp.id D40 _chem_comp.name "~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2020-04-17 _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 364.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D40 _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 6K9H _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 D40 C22 C1 C 0 1 Y N N -16.835 17.203 -2.269 0.374 1.055 -0.389 C22 D40 1 D40 C27 C2 C 0 1 Y N N -16.440 18.314 -3.004 0.025 1.726 0.768 C27 D40 2 D40 C26 C3 C 0 1 Y N N -16.637 19.591 -2.512 0.255 3.085 0.874 C26 D40 3 D40 C25 C4 C 0 1 Y N N -17.227 19.776 -1.281 0.833 3.773 -0.176 C25 D40 4 D40 C24 C5 C 0 1 Y N N -17.679 18.686 -0.568 1.183 3.102 -1.332 C24 D40 5 D40 C23 C6 C 0 1 Y N N -17.500 17.407 -1.066 0.952 1.743 -1.440 C23 D40 6 D40 C20 C7 C 0 1 N N N -21.189 15.708 -4.614 -4.992 -0.455 -1.370 C20 D40 7 D40 C19 C8 C 0 1 N N N -20.183 17.975 -4.285 -4.669 1.407 0.265 C19 D40 8 D40 C18 C9 C 0 1 N N N -21.132 16.748 -2.319 -5.838 -0.686 0.970 C18 D40 9 D40 C17 C10 C 0 1 N N N -20.431 16.617 -3.660 -4.720 -0.113 0.096 C17 D40 10 D40 C14 C11 C 0 1 N N N -18.727 14.919 -3.090 -2.355 -0.285 -0.175 C14 D40 11 D40 C1 C12 C 0 1 Y N N -16.672 14.501 1.818 4.058 1.331 0.927 C1 D40 12 D40 C2 C13 C 0 1 Y N N -15.624 15.096 2.503 5.063 0.605 0.315 C2 D40 13 D40 C3 C14 C 0 1 Y N N -14.569 15.673 1.814 4.786 -0.615 -0.267 C3 D40 14 D40 C4 C15 C 0 1 Y N N -14.584 15.638 0.421 3.490 -1.125 -0.242 C4 D40 15 D40 C5 C16 C 0 1 Y N N -15.631 15.043 -0.275 2.486 -0.385 0.377 C5 D40 16 D40 C13 C17 C 0 1 N N N -15.297 13.778 -2.483 0.614 -1.541 1.596 C13 D40 17 D40 C12 C18 C 0 1 N N N -16.769 13.469 -2.767 -0.873 -1.763 1.214 C12 D40 18 D40 C6 C19 C 0 1 Y N N -16.684 14.476 0.430 2.769 0.829 0.961 C6 D40 19 D40 C8 C20 C 0 1 N N N -14.013 15.912 -1.763 1.647 -2.434 -0.516 C8 D40 20 D40 C10 C21 C 0 1 N N S -16.374 15.833 -2.719 0.130 -0.428 -0.503 C10 D40 21 D40 C9 C22 C 0 1 N N S -15.342 15.144 -1.754 1.233 -1.197 0.229 C9 D40 22 D40 N7 N1 N 0 1 N N N -13.655 16.144 -0.478 2.968 -2.316 -0.752 N7 D40 23 D40 N11 N2 N 0 1 N N N -17.404 14.796 -2.832 -1.143 -0.779 0.149 N11 D40 24 D40 O15 O1 O 0 1 N N N -19.510 14.004 -3.007 -2.460 0.524 -1.076 O15 D40 25 D40 O16 O2 O 0 1 N N N -19.030 16.186 -3.401 -3.448 -0.687 0.499 O16 D40 26 D40 O21 O3 O 0 1 N N N -13.404 16.276 -2.757 0.931 -3.358 -0.841 O21 D40 27 D40 H1 H1 H 0 1 N N N -15.975 18.179 -3.969 -0.427 1.189 1.588 H1 D40 28 D40 H2 H2 H 0 1 N N N -16.327 20.446 -3.095 -0.019 3.609 1.778 H2 D40 29 D40 H3 H3 H 0 1 N N N -17.335 20.771 -0.876 1.012 4.835 -0.093 H3 D40 30 D40 H4 H4 H 0 1 N N N -18.174 18.830 0.381 1.635 3.639 -2.153 H4 D40 31 D40 H5 H5 H 0 1 N N N -17.881 16.560 -0.515 1.225 1.219 -2.343 H5 D40 32 D40 H6 H6 H 0 1 N N N -21.355 14.731 -4.136 -4.195 -0.047 -1.992 H6 D40 33 D40 H7 H7 H 0 1 N N N -22.159 16.164 -4.862 -5.028 -1.538 -1.490 H7 D40 34 D40 H8 H8 H 0 1 N N N -20.602 15.571 -5.534 -5.946 -0.024 -1.672 H8 D40 35 D40 H9 H9 H 0 1 N N N -19.634 18.611 -3.575 -5.623 1.838 -0.038 H9 D40 36 D40 H10 H10 H 0 1 N N N -19.589 17.853 -5.203 -4.475 1.651 1.309 H10 D40 37 D40 H11 H11 H 0 1 N N N -21.146 18.447 -4.531 -3.872 1.815 -0.358 H11 D40 38 D40 H12 H12 H 0 1 N N N -20.550 17.412 -1.664 -5.874 -1.768 0.850 H12 D40 39 D40 H13 H13 H 0 1 N N N -22.136 17.170 -2.470 -5.644 -0.442 2.014 H13 D40 40 D40 H14 H14 H 0 1 N N N -21.218 15.756 -1.852 -6.792 -0.254 0.667 H14 D40 41 D40 H15 H15 H 0 1 N N N -17.486 14.053 2.369 4.280 2.285 1.382 H15 D40 42 D40 H16 H16 H 0 1 N N N -15.630 15.110 3.583 6.070 0.995 0.291 H16 D40 43 D40 H17 H17 H 0 1 N N N -13.753 16.140 2.345 5.576 -1.176 -0.743 H17 D40 44 D40 H18 H18 H 0 1 N N N -14.851 13.005 -1.840 0.719 -0.709 2.293 H18 D40 45 D40 H19 H19 H 0 1 N N N -14.724 13.852 -3.419 1.053 -2.450 2.007 H19 D40 46 D40 H20 H20 H 0 1 N N N -17.205 12.866 -1.957 -1.021 -2.776 0.841 H20 D40 47 D40 H21 H21 H 0 1 N N N -16.879 12.935 -3.722 -1.516 -1.579 2.075 H21 D40 48 D40 H22 H22 H 0 1 N N N -17.507 14.018 -0.098 1.983 1.394 1.439 H22 D40 49 D40 H23 H23 H 0 1 N N N -15.882 15.945 -3.696 0.105 -0.721 -1.553 H23 D40 50 D40 H24 H24 H 0 1 N N N -12.820 16.623 -0.208 3.496 -2.981 -1.221 H24 D40 51 # # 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 D40 C20 C17 SING N N 1 D40 C19 C17 SING N N 2 D40 C17 O16 SING N N 3 D40 C17 C18 SING N N 4 D40 O16 C14 SING N N 5 D40 C14 O15 DOUB N N 6 D40 C14 N11 SING N N 7 D40 C27 C26 DOUB Y N 8 D40 C27 C22 SING Y N 9 D40 N11 C12 SING N N 10 D40 N11 C10 SING N N 11 D40 C12 C13 SING N N 12 D40 O21 C8 DOUB N N 13 D40 C10 C22 SING N N 14 D40 C10 C9 SING N N 15 D40 C26 C25 SING Y N 16 D40 C13 C9 SING N N 17 D40 C22 C23 DOUB Y N 18 D40 C8 C9 SING N N 19 D40 C8 N7 SING N N 20 D40 C9 C5 SING N N 21 D40 C25 C24 DOUB Y N 22 D40 C23 C24 SING Y N 23 D40 N7 C4 SING N N 24 D40 C5 C4 DOUB Y N 25 D40 C5 C6 SING Y N 26 D40 C4 C3 SING Y N 27 D40 C6 C1 DOUB Y N 28 D40 C3 C2 DOUB Y N 29 D40 C1 C2 SING Y N 30 D40 C27 H1 SING N N 31 D40 C26 H2 SING N N 32 D40 C25 H3 SING N N 33 D40 C24 H4 SING N N 34 D40 C23 H5 SING N N 35 D40 C20 H6 SING N N 36 D40 C20 H7 SING N N 37 D40 C20 H8 SING N N 38 D40 C19 H9 SING N N 39 D40 C19 H10 SING N N 40 D40 C19 H11 SING N N 41 D40 C18 H12 SING N N 42 D40 C18 H13 SING N N 43 D40 C18 H14 SING N N 44 D40 C1 H15 SING N N 45 D40 C2 H16 SING N N 46 D40 C3 H17 SING N N 47 D40 C13 H18 SING N N 48 D40 C13 H19 SING N N 49 D40 C12 H20 SING N N 50 D40 C12 H21 SING N N 51 D40 C6 H22 SING N N 52 D40 C10 H23 SING N N 53 D40 N7 H24 SING N N 54 # # 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 D40 InChI InChI 1.03 "InChI=1S/C22H24N2O3/c1-21(2,3)27-20(26)24-14-13-22(18(24)15-9-5-4-6-10-15)16-11-7-8-12-17(16)23-19(22)25/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-,22-/m0/s1" D40 InChIKey InChI 1.03 FXVLEOBGAHQNAI-AVRDEDQJSA-N D40 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N1CC[C@]2([C@@H]1c3ccccc3)C(=O)Nc4ccccc24" D40 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccccc3)C(=O)Nc4ccccc24" D40 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N1CC[C@@]2([C@@H]1c3ccccc3)c4ccccc4NC2=O" D40 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N1CCC2(C1c3ccccc3)c4ccccc4NC2=O" # _pdbx_chem_comp_identifier.comp_id D40 _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 "~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D40 "Create component" 2019-06-20 PDBJ D40 "Initial release" 2020-04-22 RCSB ##