data_PZS # _chem_comp.id PZS _chem_comp.name "(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-06 _chem_comp.pdbx_modified_date 2016-04-15 _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 399.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZS _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 5F8B _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 PZS C10 C1 C 0 1 N N N 59.697 9.274 6.134 -5.262 1.003 -0.275 C10 PZS 1 PZS C14 C2 C 0 1 N N N 59.495 10.431 5.199 -6.774 1.188 -0.421 C14 PZS 2 PZS C15 C3 C 0 1 N N N 60.382 10.094 4.016 -7.153 2.620 -0.040 C15 PZS 3 PZS C9 C4 C 0 1 N N N 60.992 9.607 6.896 -4.884 -0.429 -0.656 C9 PZS 4 PZS C8 C5 C 0 1 N N N 61.807 8.352 6.835 -3.395 -0.611 -0.513 C8 PZS 5 PZS C7 C6 C 0 1 N N N 62.646 8.079 7.803 -2.914 -1.591 0.251 C7 PZS 6 PZS C C7 C 0 1 N N N 63.398 6.823 7.722 -1.469 -1.838 0.303 C PZS 7 PZS O O1 O 0 1 N N N 63.227 5.836 6.662 -0.547 -1.062 -0.303 O PZS 8 PZS C3 C8 C 0 1 N N S 63.799 4.589 7.074 0.739 -1.609 -0.035 C3 PZS 9 PZS C2 C9 C 0 1 N N N 64.588 5.011 8.283 0.502 -2.826 0.818 C2 PZS 10 PZS O1 O2 O 0 1 N N N 65.355 4.254 8.862 1.334 -3.588 1.273 O1 PZS 11 PZS C1 C10 C 0 1 N N N 64.265 6.407 8.624 -0.891 -2.885 0.980 C1 PZS 12 PZS C11 C11 C 0 1 N N N 64.787 7.251 9.760 -1.636 -3.932 1.767 C11 PZS 13 PZS C6 C12 C 0 1 N N N 62.783 3.584 7.523 1.479 -1.954 -1.299 C6 PZS 14 PZS O2 O3 O 0 1 N N N 61.767 3.861 8.134 1.238 -2.907 -2.009 O2 PZS 15 PZS N N1 N 0 1 N N N 63.179 2.383 7.136 2.449 -1.047 -1.522 N PZS 16 PZS C5 C13 C 0 1 N N S 64.330 2.366 6.263 2.459 -0.010 -0.482 C5 PZS 17 PZS C4 C14 C 0 1 N N R 64.652 3.850 6.030 1.638 -0.594 0.691 C4 PZS 18 PZS O3 O4 O 0 1 N N N 66.062 4.134 6.088 2.488 -1.247 1.636 O3 PZS 19 PZS O11 O5 O 0 1 N N N 65.351 1.596 6.899 3.798 0.258 -0.064 O11 PZS 20 PZS C31 C15 C 0 1 N N N 65.120 0.200 7.105 4.645 0.750 -1.105 C31 PZS 21 PZS C12 C16 C 0 1 N N N 64.181 1.813 4.871 1.812 1.250 -0.997 C12 PZS 22 PZS O4 O6 O 0 1 N N N 65.150 1.954 4.142 1.455 1.320 -2.154 O4 PZS 23 PZS C13 C17 C 0 1 Y N N 62.985 1.089 4.312 1.613 2.396 -0.095 C13 PZS 24 PZS C28 C18 C 0 1 Y N N 61.719 0.947 4.922 0.905 3.520 -0.533 C28 PZS 25 PZS C27 C19 C 0 1 Y N N 60.692 0.236 4.300 0.724 4.590 0.318 C27 PZS 26 PZS C26 C20 C 0 1 Y N N 60.937 -0.341 3.066 1.240 4.554 1.602 C26 PZS 27 PZS C25 C21 C 0 1 Y N N 62.195 -0.201 2.460 1.942 3.445 2.042 C25 PZS 28 PZS C24 C22 C 0 1 Y N N 63.214 0.506 3.073 2.127 2.365 1.205 C24 PZS 29 PZS H6 H1 H 0 1 N N N 58.850 9.185 6.830 -4.746 1.703 -0.933 H6 PZS 30 PZS H16 H2 H 0 1 N N N 59.809 8.336 5.571 -4.971 1.194 0.757 H16 PZS 31 PZS H12 H3 H 0 1 N N N 59.809 11.375 5.669 -7.066 0.997 -1.454 H12 PZS 32 PZS H11 H4 H 0 1 N N N 58.442 10.507 4.891 -7.291 0.488 0.237 H11 PZS 33 PZS H13 H5 H 0 1 N N N 60.306 10.891 3.261 -6.861 2.810 0.993 H13 PZS 34 PZS H15 H6 H 0 1 N N N 61.425 10.007 4.353 -6.636 3.319 -0.698 H15 PZS 35 PZS H14 H7 H 0 1 N N N 60.058 9.140 3.575 -8.230 2.751 -0.144 H14 PZS 36 PZS H4 H8 H 0 1 N N N 61.524 10.438 6.410 -5.400 -1.129 0.001 H4 PZS 37 PZS H5 H9 H 0 1 N N N 60.769 9.874 7.940 -5.175 -0.619 -1.689 H5 PZS 38 PZS H3 H10 H 0 1 N N N 61.704 7.677 5.999 -2.718 0.053 -1.030 H3 PZS 39 PZS H2 H11 H 0 1 N N N 62.779 8.757 8.633 -3.587 -2.203 0.833 H2 PZS 40 PZS H9 H12 H 0 1 N N N 65.495 6.661 10.361 -2.706 -3.732 1.717 H9 PZS 41 PZS H7 H13 H 0 1 N N N 65.299 8.136 9.354 -1.430 -4.917 1.347 H7 PZS 42 PZS H8 H14 H 0 1 N N N 63.947 7.572 10.394 -1.309 -3.905 2.807 H8 PZS 43 PZS H1 H15 H 0 1 N N N 62.715 1.546 7.427 3.063 -1.075 -2.273 H1 PZS 44 PZS H H16 H 0 1 N N N 64.273 4.123 5.034 1.042 0.180 1.175 H PZS 45 PZS H10 H17 H 0 1 N N N 66.321 4.270 6.992 3.140 -0.664 2.048 H10 PZS 46 PZS H38 H18 H 0 1 N N N 65.993 -0.247 7.602 4.237 1.683 -1.495 H38 PZS 47 PZS H39 H19 H 0 1 N N N 64.230 0.065 7.737 5.644 0.929 -0.706 H39 PZS 48 PZS H37 H20 H 0 1 N N N 64.959 -0.292 6.134 4.700 0.014 -1.907 H37 PZS 49 PZS H32 H21 H 0 1 N N N 61.543 1.397 5.888 0.502 3.550 -1.534 H32 PZS 50 PZS H31 H22 H 0 1 N N N 59.726 0.138 4.772 0.177 5.459 -0.018 H31 PZS 51 PZS H30 H23 H 0 1 N N N 60.158 -0.900 2.568 1.095 5.395 2.263 H30 PZS 52 PZS H29 H24 H 0 1 N N N 62.371 -0.654 1.496 2.342 3.424 3.045 H29 PZS 53 PZS H28 H25 H 0 1 N N N 64.177 0.603 2.593 2.675 1.500 1.550 H28 PZS 54 # 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 PZS C25 C26 DOUB Y N 1 PZS C25 C24 SING Y N 2 PZS C26 C27 SING Y N 3 PZS C24 C13 DOUB Y N 4 PZS C15 C14 SING N N 5 PZS O4 C12 DOUB N N 6 PZS C27 C28 DOUB Y N 7 PZS C13 C12 SING N N 8 PZS C13 C28 SING Y N 9 PZS C12 C5 SING N N 10 PZS C14 C10 SING N N 11 PZS C4 O3 SING N N 12 PZS C4 C5 SING N N 13 PZS C4 C3 SING N N 14 PZS C10 C9 SING N N 15 PZS C5 O11 SING N N 16 PZS C5 N SING N N 17 PZS O C3 SING N N 18 PZS O C SING N N 19 PZS C8 C9 SING N N 20 PZS C8 C7 DOUB N E 21 PZS O11 C31 SING N N 22 PZS C3 C6 SING N N 23 PZS C3 C2 SING N N 24 PZS N C6 SING N N 25 PZS C6 O2 DOUB N N 26 PZS C C7 SING N N 27 PZS C C1 DOUB N N 28 PZS C2 C1 SING N N 29 PZS C2 O1 DOUB N N 30 PZS C1 C11 SING N N 31 PZS C10 H6 SING N N 32 PZS C10 H16 SING N N 33 PZS C14 H12 SING N N 34 PZS C14 H11 SING N N 35 PZS C15 H13 SING N N 36 PZS C15 H15 SING N N 37 PZS C15 H14 SING N N 38 PZS C9 H4 SING N N 39 PZS C9 H5 SING N N 40 PZS C8 H3 SING N N 41 PZS C7 H2 SING N N 42 PZS C11 H9 SING N N 43 PZS C11 H7 SING N N 44 PZS C11 H8 SING N N 45 PZS N H1 SING N N 46 PZS C4 H SING N N 47 PZS O3 H10 SING N N 48 PZS C31 H38 SING N N 49 PZS C31 H39 SING N N 50 PZS C31 H37 SING N N 51 PZS C28 H32 SING N N 52 PZS C27 H31 SING N N 53 PZS C26 H30 SING N N 54 PZS C25 H29 SING N N 55 PZS C24 H28 SING N N 56 # 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 PZS InChI InChI 1.03 "InChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h7-13,19,26H,4-6H2,1-3H3,(H,23,27)/b13-10+/t19-,21-,22-/m1/s1" PZS InChIKey InChI 1.03 WDHGEYIVJHPIOB-HVQJOPHCSA-N PZS SMILES_CANONICAL CACTVS 3.385 "CCCC\C=C\C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc3" PZS SMILES CACTVS 3.385 "CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC2=O)(OC)C(=O)c3ccccc3" PZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCC/C=C/C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)c3ccccc3)OC)O)C" PZS SMILES "OpenEye OEToolkits" 2.0.4 "CCCCC=CC1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)c3ccccc3)OC)O)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 PZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PZS "Create component" 2016-01-06 PDBJ PZS "Initial release" 2016-04-20 RCSB #