data_EZZ # _chem_comp.id EZZ _chem_comp.name "(3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2019-07-26 _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 321.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZZ _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 6GJ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 EZZ C4 C1 C 0 1 Y N N 20.599 31.984 11.636 -1.886 0.918 0.594 C4 EZZ 1 EZZ C5 C2 C 0 1 Y N N 19.947 31.174 12.560 -1.498 -0.017 -0.333 C5 EZZ 2 EZZ C6 C3 C 0 1 Y N N 20.144 29.805 12.535 -2.189 -1.228 -0.449 C6 EZZ 3 EZZ C7 C4 C 0 1 N N S 18.988 31.525 13.656 -0.394 -0.057 -1.360 C7 EZZ 4 EZZ C15 C5 C 0 1 Y N N 16.701 31.665 12.339 1.628 -1.011 0.069 C15 EZZ 5 EZZ C17 C6 C 0 1 Y N N 14.554 32.441 11.449 3.716 -1.232 1.263 C17 EZZ 6 EZZ C20 C7 C 0 1 N N N 17.974 34.465 14.452 1.438 2.448 -1.306 C20 EZZ 7 EZZ C24 C8 C 0 1 N N N 17.230 33.411 16.497 1.163 3.588 0.813 C24 EZZ 8 EZZ C1 C9 C 0 1 Y N N 20.954 29.218 11.564 -3.279 -1.480 0.388 C1 EZZ 9 EZZ C11 C10 C 0 1 Y N N 17.733 32.230 13.176 0.948 0.047 -0.683 C11 EZZ 10 EZZ C12 C11 C 0 1 Y N N 17.325 33.489 13.516 1.747 1.125 -0.654 C12 EZZ 11 EZZ C14 C12 C 0 1 Y N N 15.699 32.649 12.215 2.843 -0.454 0.510 C14 EZZ 12 EZZ C16 C13 C 0 1 Y N N 16.533 30.453 11.669 1.310 -2.331 0.391 C16 EZZ 13 EZZ C18 C14 C 0 1 Y N N 14.413 31.222 10.794 3.385 -2.536 1.562 C18 EZZ 14 EZZ C19 C15 C 0 1 Y N N 15.380 30.231 10.920 2.183 -3.079 1.129 C19 EZZ 15 EZZ C2 C16 C 0 1 Y N N 21.586 30.022 10.630 -3.665 -0.538 1.316 C2 EZZ 16 EZZ C23 C17 C 0 1 N N N 17.805 35.740 16.490 0.008 4.396 -1.156 C23 EZZ 17 EZZ C3 C18 C 0 1 Y N N 21.408 31.402 10.669 -2.969 0.660 1.429 C3 EZZ 18 EZZ C9 C19 C 0 1 N N N 19.352 29.202 13.625 -1.553 -2.022 -1.514 C9 EZZ 19 EZZ N13 N1 N 0 1 Y N N 16.098 33.752 12.948 2.884 0.845 0.054 N13 EZZ 20 EZZ N21 N2 N 0 1 N N N 17.236 34.646 15.707 0.518 3.212 -0.452 N21 EZZ 21 EZZ N8 N3 N 0 1 N N N 18.712 30.215 14.234 -0.516 -1.350 -2.043 N8 EZZ 22 EZZ O10 O1 O 0 1 N N N 19.256 28.013 13.909 -1.914 -3.129 -1.865 O10 EZZ 23 EZZ O22 O2 O 0 1 N N N 22.056 32.208 9.794 -3.354 1.583 2.345 O22 EZZ 24 EZZ H1 H1 H 0 1 N N N 20.477 33.057 11.670 -1.349 1.851 0.679 H1 EZZ 25 EZZ H2 H2 H 0 1 N N N 19.497 32.161 14.396 -0.518 0.757 -2.075 H2 EZZ 26 EZZ H3 H3 H 0 1 N N N 13.796 33.206 11.366 4.651 -0.818 1.608 H3 EZZ 27 EZZ H4 H4 H 0 1 N N N 18.984 34.101 14.691 2.361 3.011 -1.440 H4 EZZ 28 EZZ H5 H5 H 0 1 N N N 18.046 35.439 13.946 0.974 2.275 -2.277 H5 EZZ 29 EZZ H6 H6 H 0 1 N N N 16.671 33.575 17.430 2.039 4.202 0.605 H6 EZZ 30 EZZ H7 H7 H 0 1 N N N 16.750 32.608 15.918 0.460 4.152 1.426 H7 EZZ 31 EZZ H8 H8 H 0 1 N N N 18.265 33.123 16.735 1.469 2.688 1.346 H8 EZZ 32 EZZ H9 H9 H 0 1 N N N 21.087 28.147 11.540 -3.820 -2.412 0.306 H9 EZZ 33 EZZ H10 H10 H 0 1 N N N 17.294 29.690 11.731 0.376 -2.760 0.058 H10 EZZ 34 EZZ H11 H11 H 0 1 N N N 13.542 31.043 10.180 4.065 -3.140 2.144 H11 EZZ 35 EZZ H12 H12 H 0 1 N N N 15.235 29.279 10.432 1.939 -4.102 1.372 H12 EZZ 36 EZZ H13 H13 H 0 1 N N N 22.216 29.579 9.873 -4.505 -0.736 1.965 H13 EZZ 37 EZZ H14 H14 H 0 1 N N N 17.237 35.857 17.425 -0.526 4.084 -2.053 H14 EZZ 38 EZZ H15 H15 H 0 1 N N N 18.856 35.514 16.726 -0.670 4.943 -0.501 H15 EZZ 39 EZZ H16 H16 H 0 1 N N N 17.752 36.673 15.909 0.842 5.040 -1.434 H16 EZZ 40 EZZ H17 H17 H 0 1 N N N 15.580 34.602 13.049 3.610 1.468 0.212 H17 EZZ 41 EZZ H19 H19 H 0 1 N N N 18.101 30.082 15.014 0.057 -1.667 -2.759 H19 EZZ 42 EZZ H20 H20 H 0 1 N N N 21.820 33.113 9.962 -2.928 1.483 3.207 H20 EZZ 43 # # 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 EZZ O22 C3 SING N N 1 EZZ C2 C3 DOUB Y N 2 EZZ C2 C1 SING Y N 3 EZZ C3 C4 SING Y N 4 EZZ C18 C19 DOUB Y N 5 EZZ C18 C17 SING Y N 6 EZZ C19 C16 SING Y N 7 EZZ C17 C14 DOUB Y N 8 EZZ C1 C6 DOUB Y N 9 EZZ C4 C5 DOUB Y N 10 EZZ C16 C15 DOUB Y N 11 EZZ C14 C15 SING Y N 12 EZZ C14 N13 SING Y N 13 EZZ C15 C11 SING Y N 14 EZZ C6 C5 SING Y N 15 EZZ C6 C9 SING N N 16 EZZ C5 C7 SING N N 17 EZZ N13 C12 SING Y N 18 EZZ C11 C12 DOUB Y N 19 EZZ C11 C7 SING N N 20 EZZ C12 C20 SING N N 21 EZZ C9 O10 DOUB N N 22 EZZ C9 N8 SING N N 23 EZZ C7 N8 SING N N 24 EZZ C20 N21 SING N N 25 EZZ N21 C23 SING N N 26 EZZ N21 C24 SING N N 27 EZZ C4 H1 SING N N 28 EZZ C7 H2 SING N N 29 EZZ C17 H3 SING N N 30 EZZ C20 H4 SING N N 31 EZZ C20 H5 SING N N 32 EZZ C24 H6 SING N N 33 EZZ C24 H7 SING N N 34 EZZ C24 H8 SING N N 35 EZZ C1 H9 SING N N 36 EZZ C16 H10 SING N N 37 EZZ C18 H11 SING N N 38 EZZ C19 H12 SING N N 39 EZZ C2 H13 SING N N 40 EZZ C23 H14 SING N N 41 EZZ C23 H15 SING N N 42 EZZ C23 H16 SING N N 43 EZZ N13 H17 SING N N 44 EZZ N8 H19 SING N N 45 EZZ O22 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 EZZ InChI InChI 1.03 "InChI=1S/C19H19N3O2/c1-22(2)10-16-17(13-5-3-4-6-15(13)20-16)18-14-9-11(23)7-8-12(14)19(24)21-18/h3-9,18,20,23H,10H2,1-2H3,(H,21,24)/t18-/m0/s1" EZZ InChIKey InChI 1.03 MPCMVISHWIWVIQ-SFHVURJKSA-N EZZ SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(O)cc34" EZZ SMILES CACTVS 3.385 "CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O)c4ccc(O)cc34" EZZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1c(c2ccccc2[nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O" EZZ SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1c(c2ccccc2[nH]1)C3c4cc(ccc4C(=O)N3)O" # _pdbx_chem_comp_identifier.comp_id EZZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZZ "Create component" 2018-05-16 EBI EZZ "Initial release" 2019-07-31 RCSB ##