data_E1Z # _chem_comp.id E1Z _chem_comp.name "S-Trichostatin A" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-18 _chem_comp.pdbx_modified_date 2016-07-22 _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 302.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E1Z _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 5G0H _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 E1Z O1 O1 O 0 1 N N N -16.197 2.051 -8.882 8.067 1.351 -0.605 O1 E1Z 1 E1Z O2 O2 O 0 1 N N N -16.864 -0.215 -7.605 6.264 -0.618 -0.653 O2 E1Z 2 E1Z O3 O3 O 0 1 N N N -16.526 -0.414 -0.274 -0.719 -2.151 -1.097 O3 E1Z 3 E1Z N1 N1 N 0 1 N N N -15.319 1.243 -8.198 6.712 1.517 -0.228 N1 E1Z 4 E1Z N2 N2 N 0 1 N N N -11.926 2.175 3.411 -6.020 1.155 -0.185 N2 E1Z 5 E1Z C1 C1 C 0 1 Y N N -14.386 0.141 0.596 -2.317 -0.722 -0.197 C1 E1Z 6 E1Z C2 C2 C 0 1 Y N N -14.938 1.018 1.549 -3.230 -0.962 -1.233 C2 E1Z 7 E1Z C3 C3 C 0 1 Y N N -14.137 1.707 2.470 -4.446 -0.343 -1.225 C3 E1Z 8 E1Z C4 C4 C 0 1 Y N N -12.742 1.517 2.461 -4.781 0.527 -0.189 C4 E1Z 9 E1Z C5 C5 C 0 1 Y N N -12.184 0.643 1.496 -3.876 0.769 0.842 C5 E1Z 10 E1Z C6 C6 C 0 1 Y N N -12.992 -0.028 0.573 -2.657 0.154 0.842 C6 E1Z 11 E1Z C7 C7 C 0 1 N N N -15.305 -0.577 -0.365 -1.010 -1.390 -0.199 C7 E1Z 12 E1Z C8 C8 C 0 1 N N S -14.752 -1.484 -1.444 -0.030 -1.130 0.916 C8 E1Z 13 E1Z C9 C9 C 0 1 N N N -15.335 -1.132 -2.802 1.376 -1.271 0.392 C9 E1Z 14 E1Z C10 C10 C 0 1 N N N -14.671 -0.686 -3.881 2.215 -0.235 0.445 C10 E1Z 15 E1Z C11 C11 C 0 1 N N N -15.485 -0.419 -5.071 3.615 -0.407 0.055 C11 E1Z 16 E1Z C12 C12 C 0 1 N N N -14.942 0.019 -6.210 4.465 0.642 0.108 C12 E1Z 17 E1Z C13 C13 C 0 1 N N N -15.784 0.314 -7.381 5.865 0.470 -0.281 C13 E1Z 18 E1Z C14 C14 C 0 1 N N N -15.048 -2.947 -1.122 -0.259 -2.140 2.042 C14 E1Z 19 E1Z C15 C15 C 0 1 N N N -13.191 -0.396 -3.901 1.721 1.112 0.905 C15 E1Z 20 E1Z C17 C17 C 0 1 N N N -12.509 3.011 4.468 -6.929 0.988 -1.322 C17 E1Z 21 E1Z C16 C16 C 0 1 N N N -10.473 2.024 3.424 -6.417 1.984 0.955 C16 E1Z 22 E1Z H1 H1 H 0 1 N N N -14.333 1.358 -8.318 6.394 2.384 0.068 H1 E1Z 23 E1Z H171 H171 H 0 0 N N N -11.705 3.426 5.094 -7.570 0.124 -1.150 H171 E1Z 24 E1Z H172 H172 H 0 0 N N N -13.080 3.833 4.012 -7.544 1.882 -1.429 H172 E1Z 25 E1Z H173 H173 H 0 0 N N N -13.180 2.400 5.090 -6.349 0.835 -2.232 H173 E1Z 26 E1Z H161 H161 H 0 0 N N N -10.049 2.623 4.244 -5.585 2.063 1.655 H161 E1Z 27 E1Z H162 H162 H 0 0 N N N -10.216 0.965 3.573 -6.692 2.978 0.603 H162 E1Z 28 E1Z H163 H163 H 0 0 N N N -10.060 2.370 2.465 -7.271 1.527 1.456 H163 E1Z 29 E1Z H2 H2 H 0 1 N N N -16.008 1.164 1.571 -2.971 -1.636 -2.036 H2 E1Z 30 E1Z H6 H6 H 0 1 N N N -12.542 -0.680 -0.161 -1.957 0.341 1.643 H6 E1Z 31 E1Z H3 H3 H 0 1 N N N -14.588 2.381 3.184 -5.150 -0.527 -2.023 H3 E1Z 32 E1Z H5 H5 H 0 1 N N N -11.115 0.492 1.473 -4.140 1.444 1.643 H5 E1Z 33 E1Z H8 H8 H 0 1 N N N -13.661 -1.352 -1.488 -0.175 -0.119 1.299 H8 E1Z 34 E1Z H9 H9 H 0 1 N N N -16.402 -1.254 -2.912 1.704 -2.211 -0.026 H9 E1Z 35 E1Z H141 H141 H 0 0 N N N -14.639 -3.588 -1.917 0.450 -1.952 2.849 H141 E1Z 36 E1Z H142 H142 H 0 0 N N N -14.583 -3.212 -0.161 -1.276 -2.037 2.421 H142 E1Z 37 E1Z H143 H143 H 0 0 N N N -16.136 -3.095 -1.056 -0.114 -3.150 1.660 H143 E1Z 38 E1Z H11 H11 H 0 1 N N N -16.552 -0.581 -5.025 3.969 -1.373 -0.275 H11 E1Z 39 E1Z H151 H151 H 0 0 N N N -12.899 -0.045 -4.902 1.750 1.157 1.994 H151 E1Z 40 E1Z H152 H152 H 0 0 N N N -12.960 0.381 -3.158 2.358 1.893 0.492 H152 E1Z 41 E1Z H153 H153 H 0 0 N N N -12.634 -1.313 -3.658 0.697 1.260 0.563 H153 E1Z 42 E1Z H12 H12 H 0 1 N N N -13.873 0.158 -6.273 4.111 1.608 0.438 H12 E1Z 43 E1Z HO1 HO1 H 0 1 N N N -17.071 1.683 -8.832 8.597 2.157 -0.534 HO1 E1Z 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 E1Z O1 N1 SING N N 1 E1Z O1 HO1 SING N N 2 E1Z O2 C13 DOUB N N 3 E1Z O3 C7 DOUB N N 4 E1Z N1 C13 SING N N 5 E1Z N2 C4 SING N N 6 E1Z N2 C17 SING N N 7 E1Z N2 C16 SING N N 8 E1Z C1 C2 SING Y N 9 E1Z C1 C6 DOUB Y N 10 E1Z C1 C7 SING N N 11 E1Z C2 C3 DOUB Y N 12 E1Z C3 C4 SING Y N 13 E1Z C4 C5 DOUB Y N 14 E1Z C5 C6 SING Y N 15 E1Z C7 C8 SING N N 16 E1Z C8 C9 SING N N 17 E1Z C8 C14 SING N N 18 E1Z C9 C10 DOUB N E 19 E1Z C10 C11 SING N N 20 E1Z C10 C15 SING N N 21 E1Z C11 C12 DOUB N E 22 E1Z C12 C13 SING N N 23 E1Z N1 H1 SING N N 24 E1Z C17 H171 SING N N 25 E1Z C17 H172 SING N N 26 E1Z C17 H173 SING N N 27 E1Z C16 H161 SING N N 28 E1Z C16 H162 SING N N 29 E1Z C16 H163 SING N N 30 E1Z C2 H2 SING N N 31 E1Z C6 H6 SING N N 32 E1Z C3 H3 SING N N 33 E1Z C5 H5 SING N N 34 E1Z C8 H8 SING N N 35 E1Z C9 H9 SING N N 36 E1Z C14 H141 SING N N 37 E1Z C14 H142 SING N N 38 E1Z C14 H143 SING N N 39 E1Z C11 H11 SING N N 40 E1Z C15 H151 SING N N 41 E1Z C15 H152 SING N N 42 E1Z C15 H153 SING N N 43 E1Z C12 H12 SING N N 44 # 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 E1Z InChI InChI 1.03 "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m0/s1" E1Z InChIKey InChI 1.03 RTKIYFITIVXBLE-LEJRBOCMSA-N E1Z SMILES_CANONICAL CACTVS 3.385 "C[C@@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C" E1Z SMILES CACTVS 3.385 "C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C" E1Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C" E1Z SMILES "OpenEye OEToolkits" 1.7.6 "CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C" # 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 E1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-N-oxidanyl-7-oxidanylidene-hepta-2,4-dienamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E1Z "Create component" 2016-03-18 EBI E1Z "Modify name" 2016-05-05 EBI E1Z "Initial release" 2016-07-27 RCSB #