data_ELZ # _chem_comp.id ELZ _chem_comp.name "10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-29 _chem_comp.pdbx_modified_date 2018-06-29 _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 493.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ELZ _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 6G4Y _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 ELZ C4 C1 C 0 1 N N N 156.078 44.468 -3.512 -6.756 1.328 -1.613 C4 ELZ 1 ELZ C14 C2 C 0 1 N N N 164.775 42.002 -7.165 1.772 -2.726 0.527 C14 ELZ 2 ELZ C5 C3 C 0 1 N N R 157.435 45.058 -3.200 -6.777 -0.115 -1.056 C5 ELZ 3 ELZ C11 C4 C 0 1 Y N N 162.818 41.932 -4.331 -1.572 -2.903 1.074 C11 ELZ 4 ELZ C7 C5 C 0 1 N N N 158.552 44.224 -3.656 -5.427 -0.523 -0.632 C7 ELZ 5 ELZ C8 C6 C 0 1 N N N 159.562 43.662 -4.010 -4.351 -0.848 -0.295 C8 ELZ 6 ELZ C9 C7 C 0 1 Y N N 160.734 43.058 -4.562 -3.038 -1.245 0.117 C9 ELZ 7 ELZ C10 C8 C 0 1 Y N N 161.707 42.511 -3.759 -2.829 -2.518 0.653 C10 ELZ 8 ELZ C12 C9 C 0 1 Y N N 162.959 41.895 -5.704 -0.506 -2.031 0.956 C12 ELZ 9 ELZ N2 N1 N 0 1 N N N 156.169 46.673 -4.271 -7.891 1.241 0.498 N2 ELZ 10 ELZ C3 C10 C 0 1 N N N 155.235 45.623 -4.002 -7.127 2.154 -0.361 C3 ELZ 11 ELZ C1 C11 C 0 1 N N N 155.787 47.888 -4.938 -8.742 1.671 1.610 C1 ELZ 12 ELZ O6 O1 O 0 1 N N N 157.504 45.322 -1.805 -7.288 -1.022 -2.035 O6 ELZ 13 ELZ O13 O2 O 0 1 N N N 164.122 41.274 -6.137 0.727 -2.339 1.421 O13 ELZ 14 ELZ C15 C12 C 0 1 N N N 164.263 41.426 -8.459 1.820 -1.794 -0.686 C15 ELZ 15 ELZ N16 N2 N 0 1 Y N N 162.966 41.969 -8.831 1.663 -0.404 -0.262 N16 ELZ 16 ELZ C17 C13 C 0 1 Y N N 161.985 42.411 -7.979 0.486 0.105 0.222 C17 ELZ 17 ELZ N18 N3 N 0 1 Y N N 160.954 42.825 -8.680 0.641 1.373 0.490 N18 ELZ 18 ELZ C19 C14 C 0 1 Y N N 161.263 42.664 -9.997 1.905 1.735 0.215 C19 ELZ 19 ELZ C20 C15 C 0 1 N N N 160.320 43.048 -11.019 2.483 3.086 0.388 C20 ELZ 20 ELZ N21 N4 N 0 1 N N N 159.252 43.739 -10.499 1.718 4.090 0.862 N21 ELZ 21 ELZ O22 O3 O 0 1 N N N 160.461 42.800 -12.207 3.646 3.291 0.102 O22 ELZ 22 ELZ C23 C16 C 0 1 Y N N 162.523 42.119 -10.121 2.574 0.611 -0.263 C23 ELZ 23 ELZ C24 C17 C 0 1 N N N 163.236 41.803 -11.321 3.982 0.534 -0.683 C24 ELZ 24 ELZ O25 O4 O 0 1 N N N 164.299 42.349 -11.579 4.291 0.812 -1.826 O25 ELZ 25 ELZ N26 N5 N 0 1 N N N 162.542 40.986 -12.184 4.928 0.154 0.198 N26 ELZ 26 ELZ C27 C18 C 0 1 N N N 162.974 40.863 -13.557 6.342 0.186 -0.186 C27 ELZ 27 ELZ C28 C19 C 0 1 N N N 164.253 40.093 -13.775 7.210 0.325 1.068 C28 ELZ 28 ELZ C29 C20 C 0 1 N N N 164.607 40.245 -15.242 8.686 0.279 0.664 C29 ELZ 29 ELZ O30 O5 O 0 1 N N N 163.590 39.633 -16.035 8.952 -0.943 -0.027 O30 ELZ 30 ELZ C31 C21 C 0 1 N N N 162.330 40.277 -15.841 8.203 -1.107 -1.233 C31 ELZ 31 ELZ C32 C22 C 0 1 N N N 161.910 40.196 -14.388 6.707 -1.115 -0.907 C32 ELZ 32 ELZ C33 C23 C 0 1 Y N N 161.978 42.432 -6.528 -0.703 -0.758 0.383 C33 ELZ 33 ELZ C34 C24 C 0 1 Y N N 160.873 43.011 -5.929 -1.967 -0.361 -0.018 C34 ELZ 34 ELZ C35 C25 C 0 1 N N N 157.435 46.412 -3.847 -7.708 -0.040 0.134 C35 ELZ 35 ELZ O36 O6 O 0 1 N N N 158.412 47.136 -3.955 -8.216 -0.996 0.680 O36 ELZ 36 ELZ H1 H1 H 0 1 N N N 155.635 44.026 -2.608 -5.762 1.592 -1.974 H1 ELZ 37 ELZ H2 H2 H 0 1 N N N 156.165 43.698 -4.292 -7.501 1.453 -2.399 H2 ELZ 38 ELZ H3 H3 H 0 1 N N N 165.865 41.874 -7.093 2.727 -2.682 1.051 H3 ELZ 39 ELZ H4 H4 H 0 1 N N N 164.526 43.071 -7.096 1.595 -3.747 0.189 H4 ELZ 40 ELZ H5 H5 H 0 1 N N N 163.584 41.504 -3.701 -1.422 -3.886 1.496 H5 ELZ 41 ELZ H6 H6 H 0 1 N N N 161.600 42.535 -2.685 -3.657 -3.206 0.739 H6 ELZ 42 ELZ H7 H7 H 0 1 N N N 154.516 45.933 -3.229 -6.225 2.488 0.151 H7 ELZ 43 ELZ H8 H8 H 0 1 N N N 154.692 45.345 -4.917 -7.741 3.009 -0.643 H8 ELZ 44 ELZ H9 H9 H 0 1 N N N 156.664 48.545 -5.035 -9.755 1.846 1.245 H9 ELZ 45 ELZ H10 H10 H 0 1 N N N 155.395 47.650 -5.938 -8.760 0.896 2.375 H10 ELZ 46 ELZ H11 H11 H 0 1 N N N 155.009 48.399 -4.352 -8.346 2.593 2.036 H11 ELZ 47 ELZ H12 H12 H 0 1 N N N 157.890 46.178 -1.663 -7.324 -1.941 -1.738 H12 ELZ 48 ELZ H13 H13 H 0 1 N N N 164.171 40.335 -8.349 2.778 -1.911 -1.193 H13 ELZ 49 ELZ H14 H14 H 0 1 N N N 164.984 41.654 -9.258 1.014 -2.054 -1.373 H14 ELZ 50 ELZ H15 H15 H 0 1 N N N 158.529 44.072 -11.105 0.790 3.927 1.090 H15 ELZ 51 ELZ H16 H16 H 0 1 N N N 159.197 43.908 -9.515 2.097 4.976 0.975 H16 ELZ 52 ELZ H17 H17 H 0 1 N N N 161.742 40.480 -11.862 4.674 -0.140 1.086 H17 ELZ 53 ELZ H18 H18 H 0 1 N N N 163.125 41.874 -13.963 6.520 1.033 -0.849 H18 ELZ 54 ELZ H19 H19 H 0 1 N N N 164.103 39.031 -13.529 6.996 1.276 1.556 H19 ELZ 55 ELZ H20 H20 H 0 1 N N N 165.056 40.505 -13.146 6.994 -0.494 1.754 H20 ELZ 56 ELZ H21 H21 H 0 1 N N N 165.572 39.756 -15.440 8.911 1.122 0.011 H21 ELZ 57 ELZ H22 H22 H 0 1 N N N 164.678 41.313 -15.495 9.309 0.335 1.557 H22 ELZ 58 ELZ H23 H23 H 0 1 N N N 162.415 41.334 -16.135 8.421 -0.282 -1.911 H23 ELZ 59 ELZ H24 H24 H 0 1 N N N 161.571 39.783 -16.465 8.477 -2.049 -1.706 H24 ELZ 60 ELZ H25 H25 H 0 1 N N N 160.949 40.712 -14.248 6.479 -1.963 -0.262 H25 ELZ 61 ELZ H26 H26 H 0 1 N N N 161.807 39.143 -14.087 6.134 -1.195 -1.831 H26 ELZ 62 ELZ H27 H27 H 0 1 N N N 160.100 43.437 -6.551 -2.124 0.625 -0.431 H27 ELZ 63 # 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 ELZ O30 C31 SING N N 1 ELZ O30 C29 SING N N 2 ELZ C31 C32 SING N N 3 ELZ C29 C28 SING N N 4 ELZ C32 C27 SING N N 5 ELZ C28 C27 SING N N 6 ELZ C27 N26 SING N N 7 ELZ O22 C20 DOUB N N 8 ELZ N26 C24 SING N N 9 ELZ O25 C24 DOUB N N 10 ELZ C24 C23 SING N N 11 ELZ C20 N21 SING N N 12 ELZ C20 C19 SING N N 13 ELZ C23 C19 DOUB Y N 14 ELZ C23 N16 SING Y N 15 ELZ C19 N18 SING Y N 16 ELZ N16 C15 SING N N 17 ELZ N16 C17 SING Y N 18 ELZ N18 C17 DOUB Y N 19 ELZ C15 C14 SING N N 20 ELZ C17 C33 SING N N 21 ELZ C14 O13 SING N N 22 ELZ C33 C34 DOUB Y N 23 ELZ C33 C12 SING Y N 24 ELZ O13 C12 SING N N 25 ELZ C34 C9 SING Y N 26 ELZ C12 C11 DOUB Y N 27 ELZ C1 N2 SING N N 28 ELZ C9 C8 SING N N 29 ELZ C9 C10 DOUB Y N 30 ELZ C11 C10 SING Y N 31 ELZ N2 C3 SING N N 32 ELZ N2 C35 SING N N 33 ELZ C8 C7 TRIP N N 34 ELZ C3 C4 SING N N 35 ELZ O36 C35 DOUB N N 36 ELZ C35 C5 SING N N 37 ELZ C7 C5 SING N N 38 ELZ C4 C5 SING N N 39 ELZ C5 O6 SING N N 40 ELZ C4 H1 SING N N 41 ELZ C4 H2 SING N N 42 ELZ C14 H3 SING N N 43 ELZ C14 H4 SING N N 44 ELZ C11 H5 SING N N 45 ELZ C10 H6 SING N N 46 ELZ C3 H7 SING N N 47 ELZ C3 H8 SING N N 48 ELZ C1 H9 SING N N 49 ELZ C1 H10 SING N N 50 ELZ C1 H11 SING N N 51 ELZ O6 H12 SING N N 52 ELZ C15 H13 SING N N 53 ELZ C15 H14 SING N N 54 ELZ N21 H15 SING N N 55 ELZ N21 H16 SING N N 56 ELZ N26 H17 SING N N 57 ELZ C27 H18 SING N N 58 ELZ C28 H19 SING N N 59 ELZ C28 H20 SING N N 60 ELZ C29 H21 SING N N 61 ELZ C29 H22 SING N N 62 ELZ C31 H23 SING N N 63 ELZ C31 H24 SING N N 64 ELZ C32 H25 SING N N 65 ELZ C32 H26 SING N N 66 ELZ C34 H27 SING N N 67 # 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 ELZ InChI InChI 1.03 "InChI=1S/C25H27N5O6/c1-29-9-8-25(34,24(29)33)7-4-15-2-3-18-17(14-15)22-28-19(21(26)31)20(30(22)10-13-36-18)23(32)27-16-5-11-35-12-6-16/h2-3,14,16,34H,5-6,8-13H2,1H3,(H2,26,31)(H,27,32)/t25-/m0/s1" ELZ InChIKey InChI 1.03 ZGTZKIXFBFZCBL-VWLOTQADSA-N ELZ SMILES_CANONICAL CACTVS 3.385 "CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O" ELZ SMILES CACTVS 3.385 "CN1CC[C](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O" ELZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CC[C@](C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O" ELZ SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)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 ELZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ELZ "Create component" 2018-03-29 EBI ELZ "Initial release" 2018-07-04 RCSB #