data_JZC # _chem_comp.id JZC _chem_comp.name "(5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 442.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZC _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 3INX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 JZC C1 C1 C 0 1 Y N N 66.012 12.117 23.205 -1.348 2.934 -0.073 C1 JZC 1 JZC N1 N1 N 0 1 N N N 71.809 10.742 23.199 0.683 -1.314 1.034 N1 JZC 2 JZC O1 O1 O 0 1 N N N 67.933 9.389 26.581 2.218 1.694 -1.939 O1 JZC 3 JZC C2 C2 C 0 1 Y N N 67.213 12.333 22.526 -1.578 2.586 1.249 C2 JZC 4 JZC N2 N2 N 0 1 N N N 73.822 14.153 24.833 -4.064 -1.302 0.075 N2 JZC 5 JZC O2 O2 O 0 1 N N N 66.722 11.122 27.318 2.830 0.685 -0.052 O2 JZC 6 JZC C3 C3 C 0 1 Y N N 68.439 11.959 23.056 -0.634 1.847 1.956 C3 JZC 7 JZC O3 O3 O 0 1 N N N 67.225 12.912 21.290 -2.730 2.968 1.857 O3 JZC 8 JZC C4 C4 C 0 1 Y N N 68.519 11.346 24.314 0.529 1.456 1.353 C4 JZC 9 JZC O4 O4 O 0 1 N N N 64.890 11.305 25.183 0.054 2.876 -1.990 O4 JZC 10 JZC C5 C5 C 0 1 Y N N 67.303 11.116 25.021 0.772 1.788 0.018 C5 JZC 11 JZC O5 O5 O 0 1 N N N 72.310 11.867 23.685 -0.593 -0.700 1.062 O5 JZC 12 JZC C6 C6 C 0 1 Y N N 66.061 11.528 24.489 -0.177 2.539 -0.697 C6 JZC 13 JZC O6 O6 O 0 1 N N N 75.371 12.672 25.168 -2.976 0.356 1.071 O6 JZC 14 JZC C7 C7 C 0 1 N N N 69.923 10.942 24.785 1.548 0.672 2.138 C7 JZC 15 JZC C8 C8 C 0 1 N N N 67.273 10.522 26.379 2.008 1.349 -0.652 C8 JZC 16 JZC C9 C9 C 0 1 N N N 70.713 10.233 23.665 1.709 -0.698 1.530 C9 JZC 17 JZC C10 C10 C 0 1 N N N 70.295 8.928 23.078 3.034 -1.332 1.504 C10 JZC 18 JZC C11 C11 C 0 1 N N N 67.951 8.739 27.870 3.419 1.205 -2.584 C11 JZC 19 JZC C12 C12 C 0 1 N N N 67.829 7.218 27.655 4.465 0.839 -1.531 C12 JZC 20 JZC C13 C13 C 0 1 N N N 68.788 6.737 26.574 4.580 -0.662 -1.439 C13 JZC 21 JZC C14 C14 C 0 1 N N N 68.195 6.331 25.425 5.195 -1.205 -0.417 C14 JZC 22 JZC C15 C15 C 0 1 N N N 69.021 5.867 24.228 5.307 -2.704 -0.311 C15 JZC 23 JZC C16 C16 C 0 1 N N N 69.269 8.236 23.584 3.187 -2.537 0.963 C16 JZC 24 JZC C17 C17 C 0 1 N N N 68.856 6.866 23.058 4.550 -3.181 0.931 C17 JZC 25 JZC C18 C18 C 0 1 N N N 73.751 11.962 23.509 -1.631 -1.492 0.481 C18 JZC 26 JZC C19 C19 C 0 1 N N N 74.360 12.934 24.538 -2.938 -0.746 0.564 C19 JZC 27 JZC C20 C20 C 0 1 N N N 72.576 14.635 24.185 -5.345 -0.587 0.149 C20 JZC 28 JZC C21 C21 C 0 1 N N N 71.453 14.893 25.201 -5.955 -0.521 -1.254 C21 JZC 29 JZC C22 C22 C 0 1 N N N 71.977 15.897 26.229 -6.057 -1.936 -1.829 C22 JZC 30 JZC C23 C23 C 0 1 N N N 73.155 15.277 26.983 -4.658 -2.546 -1.938 C23 JZC 31 JZC C24 C24 C 0 1 N N N 74.301 14.911 26.033 -4.032 -2.633 -0.547 C24 JZC 32 JZC H1 H1 H 0 1 N N N 65.068 12.394 22.759 -2.084 3.507 -0.618 H1 JZC 33 JZC H3 H3 H 0 1 N N N 69.342 12.142 22.493 -0.821 1.582 2.986 H3 JZC 34 JZC HO3 HO3 H 0 1 N N N 68.121 12.981 20.981 -3.451 2.330 1.770 HO3 JZC 35 JZC HO4 HO4 H 0 1 N N N 65.087 11.171 26.103 0.513 3.720 -2.101 HO4 JZC 36 JZC H7 H7 H 0 1 N N N 70.470 11.848 25.086 2.505 1.194 2.114 H7 JZC 37 JZC H7A H7A H 0 1 N N N 69.827 10.256 25.640 1.214 0.574 3.170 H7A JZC 38 JZC H10 H10 H 0 1 N N N 70.831 8.534 22.227 3.885 -0.817 1.926 H10 JZC 39 JZC H11 H11 H 0 1 N N N 68.894 8.967 28.388 3.178 0.322 -3.177 H11 JZC 40 JZC H11A H11A H 0 0 N N N 67.108 9.097 28.479 3.820 1.979 -3.238 H11A JZC 41 JZC H12 H12 H 0 1 N N N 68.068 6.704 28.598 5.429 1.261 -1.813 H12 JZC 42 JZC H12A H12A H 0 0 N N N 66.799 6.983 27.348 4.161 1.240 -0.563 H12A JZC 43 JZC H13 H13 H 0 1 N N N 69.859 6.721 26.713 4.162 -1.285 -2.214 H13 JZC 44 JZC H14 H14 H 0 1 N N N 67.117 6.336 25.355 5.622 -0.575 0.349 H14 JZC 45 JZC H15 H15 H 0 1 N N N 70.081 5.814 24.515 4.875 -3.165 -1.200 H15 JZC 46 JZC H15A H15A H 0 0 N N N 68.675 4.872 23.910 6.356 -2.986 -0.228 H15A JZC 47 JZC H16 H16 H 0 1 N N N 68.708 8.666 24.401 2.337 -3.057 0.548 H16 JZC 48 JZC H17 H17 H 0 1 N N N 69.495 6.573 22.212 4.439 -4.265 0.896 H17 JZC 49 JZC H17A H17A H 0 0 N N N 67.810 6.887 22.717 5.106 -2.901 1.826 H17A JZC 50 JZC H18 H18 H 0 1 N N N 74.197 10.966 23.647 -1.394 -1.693 -0.564 H18 JZC 51 JZC H18A H18A H 0 0 N N N 73.966 12.330 22.495 -1.716 -2.434 1.022 H18A JZC 52 JZC H20 H20 H 0 1 N N N 72.796 15.576 23.660 -6.023 -1.119 0.817 H20 JZC 53 JZC H20A H20A H 0 0 N N N 72.234 13.870 23.472 -5.179 0.423 0.523 H20A JZC 54 JZC H21 H21 H 0 1 N N N 70.569 15.302 24.690 -6.950 -0.079 -1.199 H21 JZC 55 JZC H21A H21A H 0 0 N N N 71.173 13.954 25.700 -5.321 0.088 -1.898 H21A JZC 56 JZC H22 H22 H 0 1 N N N 72.309 16.811 25.715 -6.671 -2.551 -1.171 H22 JZC 57 JZC H22A H22A H 0 0 N N N 71.176 16.148 26.940 -6.513 -1.895 -2.818 H22A JZC 58 JZC H23 H23 H 0 1 N N N 73.525 16.004 27.721 -4.729 -3.545 -2.368 H23 JZC 59 JZC H23A H23A H 0 0 N N N 72.810 14.364 27.490 -4.036 -1.918 -2.575 H23A JZC 60 JZC H24 H24 H 0 1 N N N 75.021 14.284 26.579 -3.000 -2.972 -0.632 H24 JZC 61 JZC H24A H24A H 0 0 N N N 74.783 15.839 25.692 -4.601 -3.335 0.063 H24A JZC 62 # 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 JZC C1 C2 DOUB Y N 1 JZC C1 C6 SING Y N 2 JZC N1 O5 SING N N 3 JZC N1 C9 DOUB N N 4 JZC O1 C8 SING N E 5 JZC O1 C11 SING N N 6 JZC C2 C3 SING Y N 7 JZC C2 O3 SING N N 8 JZC N2 C19 SING N N 9 JZC N2 C20 SING N N 10 JZC N2 C24 SING N N 11 JZC O2 C8 DOUB N N 12 JZC C3 C4 DOUB Y N 13 JZC C4 C5 SING Y N 14 JZC C4 C7 SING N N 15 JZC O4 C6 SING N N 16 JZC C5 C6 DOUB Y N 17 JZC C5 C8 SING N N 18 JZC O5 C18 SING N N 19 JZC O6 C19 DOUB N N 20 JZC C7 C9 SING N N 21 JZC C9 C10 SING N N 22 JZC C10 C16 DOUB N N 23 JZC C11 C12 SING N N 24 JZC C12 C13 SING N N 25 JZC C13 C14 DOUB N N 26 JZC C14 C15 SING N N 27 JZC C15 C17 SING N N 28 JZC C16 C17 SING N E 29 JZC C18 C19 SING N N 30 JZC C20 C21 SING N N 31 JZC C21 C22 SING N N 32 JZC C22 C23 SING N N 33 JZC C23 C24 SING N N 34 JZC C1 H1 SING N N 35 JZC C3 H3 SING N N 36 JZC O3 HO3 SING N E 37 JZC O4 HO4 SING N N 38 JZC C7 H7 SING N N 39 JZC C7 H7A SING N N 40 JZC C10 H10 SING N N 41 JZC C11 H11 SING N N 42 JZC C11 H11A SING N N 43 JZC C12 H12 SING N N 44 JZC C12 H12A SING N N 45 JZC C13 H13 SING N N 46 JZC C14 H14 SING N N 47 JZC C15 H15 SING N N 48 JZC C15 H15A SING N N 49 JZC C16 H16 SING N N 50 JZC C17 H17 SING N N 51 JZC C17 H17A SING N N 52 JZC C18 H18 SING N N 53 JZC C18 H18A SING N N 54 JZC C20 H20 SING N N 55 JZC C20 H20A SING N N 56 JZC C21 H21 SING N N 57 JZC C21 H21A SING N N 58 JZC C22 H22 SING N N 59 JZC C22 H22A SING N N 60 JZC C23 H23 SING N N 61 JZC C23 H23A SING N N 62 JZC C24 H24 SING N N 63 JZC C24 H24A SING N N 64 # 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 JZC SMILES ACDLabs 11.02 "O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3cc(O)cc(O)c23" JZC SMILES_CANONICAL CACTVS 3.352 "Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1)=N/OCC(=O)N3CCCCC3" JZC SMILES CACTVS 3.352 "Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1)=NOCC(=O)N3CCCCC3" JZC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(cc(c2c1C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O)O" JZC SMILES "OpenEye OEToolkits" 1.7.0 "c1c(cc(c2c1CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O)O" JZC InChI InChI 1.03 "InChI=1S/C24H30N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4,6,10,15-16,27-28H,1,3,5,7-9,11-14,17H2/b4-2+,10-6+,25-19-" JZC InChIKey InChI 1.03 NHVOTZLAUSUFLW-LUHBRQSQSA-N # 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 JZC "SYSTEMATIC NAME" ACDLabs 11.02 "(5E,9E,11E)-14,16-dihydroxy-11-{[2-oxo-2-(piperidin-1-yl)ethoxy]imino}-3,4,7,8,11,12-hexahydro-1H-2-benzoxacyclotetradecin-1-one" JZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3E,4E,8E)-15,17-dihydroxy-3-(2-oxo-2-piperidin-1-yl-ethoxy)imino-12-oxabicyclo[12.4.0]octadeca-1(18),4,8,14,16-pentaen-13-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 JZC "Create component" 2009-08-14 RCSB JZC "Modify aromatic_flag" 2011-06-04 RCSB JZC "Modify descriptor" 2011-06-04 RCSB #