data_Z18 # _chem_comp.id Z18 _chem_comp.name "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H35 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-22 _chem_comp.pdbx_modified_date 2014-01-24 _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 381.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z18 _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 3ZK5 _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 Z18 N N N 0 1 N N N -19.393 -7.149 12.427 4.547 0.346 1.175 N Z18 1 Z18 C1 C1 C 0 1 N N N -22.836 -4.942 3.839 -2.816 -0.378 0.492 C1 Z18 2 Z18 O1 O1 O 0 1 N N N -23.830 -2.600 7.248 -1.121 1.169 -0.760 O1 Z18 3 Z18 C2 C2 C 0 1 N N N -23.215 -4.253 4.883 -3.085 0.768 1.112 C2 Z18 4 Z18 O2 O2 O 0 1 N N N -21.543 -2.067 7.374 0.185 2.451 -1.992 O2 Z18 5 Z18 C3 C3 C 0 1 N N R -24.191 -3.123 4.812 -3.132 2.044 0.309 C3 Z18 6 Z18 O3 O3 O 0 1 N N N -21.076 -6.031 9.206 1.202 -0.456 -0.157 O3 Z18 7 Z18 C4 C4 C 0 1 N N N -25.571 -3.776 4.935 -3.628 3.188 1.192 C4 Z18 8 Z18 O4 O4 O 0 1 N N N -19.293 -5.115 10.276 3.272 -0.580 -0.922 O4 Z18 9 Z18 C5 C5 C 0 1 N N R -23.894 -2.071 5.897 -1.724 2.368 -0.200 C5 Z18 10 Z18 O5 O5 O 0 1 N N N -20.794 -6.004 3.539 -3.212 -1.770 2.317 O5 Z18 11 Z18 C6 C6 C 0 1 N N N -24.896 -0.926 5.835 -0.872 2.874 0.965 C6 Z18 12 Z18 C7 C7 C 0 1 N N N -26.173 -1.252 6.545 0.496 3.316 0.442 C7 Z18 13 Z18 C8 C8 C 0 1 N N N -22.467 -2.808 7.758 -0.172 1.330 -1.688 C8 Z18 14 Z18 C9 C9 C 0 1 N N R -22.256 -3.965 8.731 0.461 0.157 -2.385 C9 Z18 15 Z18 C10 C10 C 0 1 N N N -22.067 -3.461 10.145 -0.390 -0.266 -3.579 C10 Z18 16 Z18 C11 C11 C 0 1 N N S -21.084 -4.868 8.334 0.735 -0.991 -1.427 C11 Z18 17 Z18 C12 C12 C 0 1 N N N -20.063 -6.074 10.218 2.526 -0.290 -0.016 C12 Z18 18 Z18 C13 C13 C 0 1 N N N -19.983 -7.329 11.096 3.083 0.260 1.272 C13 Z18 19 Z18 C14 C14 C 0 1 N N N -19.727 -8.308 13.261 5.107 1.092 2.309 C14 Z18 20 Z18 C15 C15 C 0 1 N N N -17.935 -6.976 12.434 5.147 -0.992 1.077 C15 Z18 21 Z18 C16 C16 C 0 1 N N S -21.141 -5.375 6.878 -0.464 -1.906 -1.211 C16 Z18 22 Z18 C17 C17 C 0 1 N N N -19.760 -5.835 6.452 -0.278 -3.182 -2.048 C17 Z18 23 Z18 C18 C18 C 0 1 N N N -22.103 -6.561 6.654 -0.557 -2.323 0.261 C18 Z18 24 Z18 C19 C19 C 0 1 N N R -22.179 -7.078 5.189 -1.980 -2.793 0.582 C19 Z18 25 Z18 C20 C20 C 0 1 N N N -23.520 -7.784 4.878 -1.920 -3.961 1.565 C20 Z18 26 Z18 C21 C21 C 0 1 N N N -21.869 -6.009 4.135 -2.730 -1.643 1.216 C21 Z18 27 Z18 H1 H1 H 0 1 N N N -23.202 -4.744 2.843 -2.673 -0.373 -0.582 H1 Z18 28 Z18 H2 H2 H 0 1 N N N -22.802 -4.513 5.846 -3.269 0.792 2.175 H2 Z18 29 Z18 H3 H3 H 0 1 N N N -24.115 -2.641 3.826 -3.804 1.915 -0.538 H3 Z18 30 Z18 H4 H4 H 0 1 N N N -26.350 -3.000 4.891 -2.951 3.315 2.037 H4 Z18 31 Z18 H4A H4A H 0 1 N N N -25.715 -4.487 4.108 -3.661 4.109 0.610 H4A Z18 32 Z18 H4B H4B H 0 1 N N N -25.640 -4.310 5.894 -4.628 2.955 1.560 H4B Z18 33 Z18 H5 H5 H 0 1 N N N -22.908 -1.644 5.659 -1.787 3.138 -0.968 H5 Z18 34 Z18 H6 H6 H 0 1 N N N -24.448 -0.037 6.303 -1.370 3.719 1.440 H6 Z18 35 Z18 H6A H6A H 0 1 N N N -25.122 -0.710 4.780 -0.740 2.073 1.694 H6A Z18 36 Z18 H7 H7 H 0 1 N N N -26.862 -0.397 6.473 1.104 3.677 1.272 H7 Z18 37 Z18 H7A H7A H 0 1 N N N -26.635 -2.136 6.081 0.995 2.471 -0.032 H7A Z18 38 Z18 H7B H7B H 0 1 N N N -25.960 -1.463 7.603 0.365 4.116 -0.286 H7B Z18 39 Z18 H9 H9 H 0 1 N N N -23.167 -4.581 8.715 1.436 0.503 -2.782 H9 Z18 40 Z18 H10 H10 H 0 1 N N N -21.918 -4.315 10.822 -0.471 0.565 -4.280 H10 Z18 41 Z18 H10A H10A H 0 0 N N N -21.186 -2.803 10.185 0.078 -1.116 -4.076 H10A Z18 42 Z18 H10B H10B H 0 0 N N N -22.960 -2.898 10.456 -1.384 -0.549 -3.234 H10B Z18 43 Z18 H11 H11 H 0 1 N N N -20.149 -4.304 8.467 1.555 -1.599 -1.847 H11 Z18 44 Z18 H13 H13 H 0 1 N N N -19.380 -8.077 10.560 2.812 -0.400 2.096 H13 Z18 45 Z18 H13A H13A H 0 0 N N N -21.006 -7.711 11.231 2.672 1.253 1.451 H13A Z18 46 Z18 H14 H14 H 0 1 N N N -19.287 -8.180 14.261 4.847 0.587 3.240 H14 Z18 47 Z18 H14A H14A H 0 0 N N N -20.820 -8.393 13.349 6.191 1.140 2.213 H14A Z18 48 Z18 H14B H14B H 0 0 N N N -19.324 -9.221 12.798 4.697 2.102 2.317 H14B Z18 49 Z18 H15 H15 H 0 1 N N N -17.585 -6.849 13.469 4.767 -1.496 0.188 H15 Z18 50 Z18 H15A H15A H 0 0 N N N -17.458 -7.864 11.992 6.231 -0.899 1.006 H15A Z18 51 Z18 H15B H15B H 0 0 N N N -17.669 -6.086 11.845 4.889 -1.572 1.963 H15B Z18 52 Z18 H16 H16 H 0 1 N N N -21.455 -4.543 6.230 -1.392 -1.420 -1.496 H16 Z18 53 Z18 H17 H17 H 0 1 N N N -19.798 -6.197 5.414 0.634 -3.691 -1.736 H17 Z18 54 Z18 H17A H17A H 0 0 N N N -19.056 -4.993 6.521 -1.132 -3.842 -1.899 H17A Z18 55 Z18 H17B H17B H 0 0 N N N -19.425 -6.649 7.112 -0.204 -2.917 -3.102 H17B Z18 56 Z18 H18 H18 H 0 1 N N N -21.773 -7.393 7.293 0.140 -3.138 0.451 H18 Z18 57 Z18 H18A H18A H 0 0 N N N -23.112 -6.244 6.957 -0.325 -1.477 0.908 H18A Z18 58 Z18 H19 H19 H 0 1 N N N -21.397 -7.846 5.093 -2.490 -3.100 -0.326 H19 Z18 59 Z18 H20 H20 H 0 1 N N N -23.520 -8.128 3.833 -1.428 -3.639 2.483 H20 Z18 60 Z18 H20A H20A H 0 0 N N N -23.644 -8.647 5.548 -2.932 -4.296 1.793 H20A Z18 61 Z18 H20B H20B H 0 0 N N N -24.350 -7.078 5.031 -1.358 -4.782 1.120 H20B Z18 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 Z18 N C13 SING N N 1 Z18 N C14 SING N N 2 Z18 N C15 SING N N 3 Z18 C1 C2 DOUB N E 4 Z18 C1 C21 SING N N 5 Z18 O1 C5 SING N N 6 Z18 O1 C8 SING N N 7 Z18 C2 C3 SING N N 8 Z18 O2 C8 DOUB N N 9 Z18 C3 C4 SING N N 10 Z18 C3 C5 SING N N 11 Z18 O3 C11 SING N N 12 Z18 O3 C12 SING N N 13 Z18 O4 C12 DOUB N N 14 Z18 C5 C6 SING N N 15 Z18 O5 C21 DOUB N N 16 Z18 C6 C7 SING N N 17 Z18 C8 C9 SING N N 18 Z18 C9 C10 SING N N 19 Z18 C9 C11 SING N N 20 Z18 C11 C16 SING N N 21 Z18 C12 C13 SING N N 22 Z18 C16 C17 SING N N 23 Z18 C16 C18 SING N N 24 Z18 C18 C19 SING N N 25 Z18 C19 C20 SING N N 26 Z18 C19 C21 SING N N 27 Z18 C1 H1 SING N N 28 Z18 C2 H2 SING N N 29 Z18 C3 H3 SING N N 30 Z18 C4 H4 SING N N 31 Z18 C4 H4A SING N N 32 Z18 C4 H4B SING N N 33 Z18 C5 H5 SING N N 34 Z18 C6 H6 SING N N 35 Z18 C6 H6A SING N N 36 Z18 C7 H7 SING N N 37 Z18 C7 H7A SING N N 38 Z18 C7 H7B SING N N 39 Z18 C9 H9 SING N N 40 Z18 C10 H10 SING N N 41 Z18 C10 H10A SING N N 42 Z18 C10 H10B SING N N 43 Z18 C11 H11 SING N N 44 Z18 C13 H13 SING N N 45 Z18 C13 H13A SING N N 46 Z18 C14 H14 SING N N 47 Z18 C14 H14A SING N N 48 Z18 C14 H14B SING N N 49 Z18 C15 H15 SING N N 50 Z18 C15 H15A SING N N 51 Z18 C15 H15B SING N N 52 Z18 C16 H16 SING N N 53 Z18 C17 H17 SING N N 54 Z18 C17 H17A SING N N 55 Z18 C17 H17B SING N N 56 Z18 C18 H18 SING N N 57 Z18 C18 H18A SING N N 58 Z18 C19 H19 SING N N 59 Z18 C20 H20 SING N N 60 Z18 C20 H20A SING N N 61 Z18 C20 H20B SING N N 62 # 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 Z18 SMILES ACDLabs 12.01 "O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CN(C)C)C1C)C)C)CC" Z18 InChI InChI 1.03 "InChI=1S/C21H35NO5/c1-8-18-13(2)9-10-17(23)14(3)11-15(4)20(16(5)21(25)26-18)27-19(24)12-22(6)7/h9-10,13-16,18,20H,8,11-12H2,1-7H3/b10-9+/t13-,14-,15+,16-,18-,20+/m1/s1" Z18 InChIKey InChI 1.03 ZTAVKALHSBCIRD-ABXOMAQFSA-N Z18 SMILES_CANONICAL CACTVS 3.370 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C" Z18 SMILES CACTVS 3.370 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CN(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C" Z18 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CN(C)C)C)C)C" Z18 SMILES "OpenEye OEToolkits" 1.7.6 "CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)CN(C)C)C)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 Z18 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate" Z18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 2-(dimethylamino)ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z18 "Create component" 2013-01-22 EBI Z18 "Initial release" 2014-01-29 RCSB #