data_CZQ # _chem_comp.id CZQ _chem_comp.name "2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 F2 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2018-05-11 _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 426.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZQ _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 6F8U _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 CZQ C10 C1 C 0 1 N N N 27.442 229.084 152.824 6.835 1.110 0.664 C10 CZQ 1 CZQ C13 C2 C 0 1 N N N 33.745 232.631 150.833 -5.802 4.070 -1.193 C13 CZQ 2 CZQ C15 C3 C 0 1 N N N 31.677 231.879 150.040 -6.505 2.650 0.662 C15 CZQ 3 CZQ C17 C4 C 0 1 N N N 34.122 232.624 144.320 -5.085 -3.490 -0.046 C17 CZQ 4 CZQ C20 C5 C 0 1 N N N 24.343 231.773 152.010 6.221 -1.228 -1.885 C20 CZQ 5 CZQ C21 C6 C 0 1 N N N 27.250 230.923 154.606 9.160 1.326 -0.235 C21 CZQ 6 CZQ C01 C7 C 0 1 N N N 27.498 228.111 150.359 4.397 0.866 0.529 C01 CZQ 7 CZQ N01 N1 N 0 1 N N N 26.826 228.969 151.479 5.615 0.292 0.587 N01 CZQ 8 CZQ O01 O1 O 0 1 N N N 27.926 227.550 148.070 2.003 0.841 0.399 O01 CZQ 9 CZQ C02 C8 C 0 1 N N N 26.884 227.972 148.967 3.162 0.006 0.450 C02 CZQ 10 CZQ N02 N2 N 0 1 N N N 28.864 228.308 147.584 0.782 0.127 0.323 N02 CZQ 11 CZQ O02 O2 O 0 1 N N N 32.736 231.912 148.172 -5.196 0.687 0.007 O02 CZQ 12 CZQ C03 C9 C 0 1 N N N 25.598 229.711 151.244 5.764 -1.173 0.573 C03 CZQ 13 CZQ O03 O3 O 0 1 N N N 33.637 232.322 145.604 -5.171 -2.064 -0.031 O03 CZQ 14 CZQ C04 C10 C 0 1 N N N 29.380 228.520 146.467 -0.340 0.769 0.271 C04 CZQ 15 CZQ O04 O4 O 0 1 N N N 25.391 230.359 153.473 7.986 -0.787 -0.293 O04 CZQ 16 CZQ C05 C11 C 0 1 N N R 25.551 230.884 152.191 6.791 -1.544 -0.501 C05 CZQ 17 CZQ O05 O5 O 0 1 N N N 28.502 227.507 150.532 4.295 2.074 0.540 O05 CZQ 18 CZQ C06 C12 C 0 1 Y N N 30.505 229.526 146.295 -1.612 0.026 0.192 C06 CZQ 19 CZQ C07 C13 C 0 1 Y N N 31.066 230.226 147.308 -2.825 0.718 0.136 C07 CZQ 20 CZQ C08 C14 C 0 1 N N R 26.574 229.766 153.912 7.811 0.627 -0.415 C08 CZQ 21 CZQ C09 C15 C 0 1 Y N N 32.117 231.165 147.101 -4.014 0.017 0.061 C09 CZQ 22 CZQ C11 C16 C 0 1 N N N 32.603 231.274 149.435 -5.144 2.107 0.155 C11 CZQ 23 CZQ C12 C17 C 0 1 N N N 33.805 231.409 150.464 -4.952 2.787 -1.216 C12 CZQ 24 CZQ C14 C18 C 0 1 N N N 32.312 233.148 150.645 -6.481 4.125 0.191 C14 CZQ 25 CZQ C16 C19 C 0 1 Y N N 32.591 231.377 145.780 -4.001 -1.377 0.042 C16 CZQ 26 CZQ C18 C20 C 0 1 Y N N 32.000 230.653 144.780 -2.796 -2.063 0.098 C18 CZQ 27 CZQ C19 C21 C 0 1 Y N N 30.963 229.749 145.057 -1.607 -1.370 0.166 C19 CZQ 28 CZQ F01 F1 F 0 1 N N N 34.736 231.513 143.868 -4.338 -3.901 -1.156 F01 CZQ 29 CZQ F02 F2 F 0 1 N N N 33.386 232.927 143.718 -4.461 -3.933 1.125 F02 CZQ 30 CZQ H22 H1 H 0 1 N N N 27.682 228.069 153.172 6.587 2.157 0.492 H22 CZQ 31 CZQ H21 H2 H 0 1 N N N 28.370 229.665 152.721 7.291 0.998 1.648 H21 CZQ 32 CZQ H09 H3 H 0 1 N N N 34.028 232.709 151.893 -5.164 4.943 -1.331 H09 CZQ 33 CZQ H08 H4 H 0 1 N N N 34.436 233.233 150.224 -6.557 4.032 -1.978 H08 CZQ 34 CZQ H15 H5 H 0 1 N N N 30.877 232.152 149.336 -7.331 2.110 0.199 H15 CZQ 35 CZQ H16 H6 H 0 1 N N N 31.263 231.243 150.837 -6.568 2.592 1.748 H16 CZQ 36 CZQ H17 H7 H 0 1 N N N 34.904 233.385 144.460 -6.087 -3.914 -0.106 H17 CZQ 37 CZQ H27 H8 H 0 1 N N N 24.384 232.600 152.734 5.996 -0.164 -1.951 H27 CZQ 38 CZQ H28 H9 H 0 1 N N N 24.338 232.181 150.988 6.952 -1.493 -2.649 H28 CZQ 39 CZQ H26 H10 H 0 1 N N N 23.428 231.186 152.175 5.308 -1.803 -2.042 H26 CZQ 40 CZQ H25 H11 H 0 1 N N N 26.570 231.348 155.359 9.562 1.090 0.751 H25 CZQ 41 CZQ H23 H12 H 0 1 N N N 28.167 230.569 155.099 9.853 0.982 -1.002 H23 CZQ 42 CZQ H24 H13 H 0 1 N N N 27.506 231.695 153.866 9.025 2.404 -0.323 H24 CZQ 43 CZQ H01 H14 H 0 1 N N N 26.476 228.940 148.639 3.205 -0.611 -0.448 H01 CZQ 44 CZQ H02 H15 H 0 1 N N N 26.079 227.222 148.986 3.109 -0.636 1.329 H02 CZQ 45 CZQ H10 H16 H 0 1 N N N 25.578 230.073 150.205 6.111 -1.515 1.548 H10 CZQ 46 CZQ H12 H17 H 0 1 N N N 24.731 229.057 151.422 4.805 -1.637 0.341 H12 CZQ 47 CZQ H03 H18 H 0 1 N N N 29.019 227.977 145.606 -0.346 1.849 0.286 H03 CZQ 48 CZQ H14 H19 H 0 1 N N N 26.473 231.477 152.104 7.018 -2.609 -0.435 H14 CZQ 49 CZQ H04 H20 H 0 1 N N N 30.703 230.067 148.313 -2.833 1.798 0.151 H04 CZQ 50 CZQ H19 H21 H 0 1 N N N 26.342 229.005 154.672 7.408 0.860 -1.401 H19 CZQ 51 CZQ H05 H22 H 0 1 N N N 32.394 230.203 149.297 -4.343 2.389 0.838 H05 CZQ 52 CZQ H07 H23 H 0 1 N N N 33.668 230.732 151.320 -5.296 2.126 -2.012 H07 CZQ 53 CZQ H06 H24 H 0 1 N N N 34.767 231.192 149.976 -3.902 3.038 -1.365 H06 CZQ 54 CZQ H13 H25 H 0 1 N N N 32.269 234.002 149.953 -5.895 4.735 0.879 H13 CZQ 55 CZQ H11 H26 H 0 1 N N N 31.845 233.427 151.601 -7.495 4.514 0.104 H11 CZQ 56 CZQ H18 H27 H 0 1 N N N 32.337 230.779 143.762 -2.791 -3.143 0.078 H18 CZQ 57 CZQ H20 H28 H 0 1 N N N 30.515 229.210 144.236 -0.670 -1.907 0.209 H20 CZQ 58 # 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 CZQ F02 C17 SING N N 1 CZQ F01 C17 SING N N 2 CZQ C17 O03 SING N N 3 CZQ C18 C19 DOUB Y N 4 CZQ C18 C16 SING Y N 5 CZQ C19 C06 SING Y N 6 CZQ O03 C16 SING N N 7 CZQ C16 C09 DOUB Y N 8 CZQ C06 C04 SING N N 9 CZQ C06 C07 DOUB Y N 10 CZQ C04 N02 DOUB N E 11 CZQ C09 C07 SING Y N 12 CZQ C09 O02 SING N N 13 CZQ N02 O01 SING N N 14 CZQ O01 C02 SING N N 15 CZQ O02 C11 SING N N 16 CZQ C02 C01 SING N N 17 CZQ C11 C15 SING N N 18 CZQ C11 C12 SING N N 19 CZQ C15 C14 SING N N 20 CZQ C01 O05 DOUB N N 21 CZQ C01 N01 SING N N 22 CZQ C12 C13 SING N N 23 CZQ C14 C13 SING N N 24 CZQ C03 N01 SING N N 25 CZQ C03 C05 SING N N 26 CZQ N01 C10 SING N N 27 CZQ C20 C05 SING N N 28 CZQ C05 O04 SING N N 29 CZQ C10 C08 SING N N 30 CZQ O04 C08 SING N N 31 CZQ C08 C21 SING N N 32 CZQ C10 H22 SING N N 33 CZQ C10 H21 SING N N 34 CZQ C13 H09 SING N N 35 CZQ C13 H08 SING N N 36 CZQ C15 H15 SING N N 37 CZQ C15 H16 SING N N 38 CZQ C17 H17 SING N N 39 CZQ C20 H27 SING N N 40 CZQ C20 H28 SING N N 41 CZQ C20 H26 SING N N 42 CZQ C21 H25 SING N N 43 CZQ C21 H23 SING N N 44 CZQ C21 H24 SING N N 45 CZQ C02 H01 SING N N 46 CZQ C02 H02 SING N N 47 CZQ C03 H10 SING N N 48 CZQ C03 H12 SING N N 49 CZQ C04 H03 SING N N 50 CZQ C05 H14 SING N N 51 CZQ C07 H04 SING N N 52 CZQ C08 H19 SING N N 53 CZQ C11 H05 SING N N 54 CZQ C12 H07 SING N N 55 CZQ C12 H06 SING N N 56 CZQ C14 H13 SING N N 57 CZQ C14 H11 SING N N 58 CZQ C18 H18 SING N N 59 CZQ C19 H20 SING N N 60 # 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 CZQ InChI InChI 1.03 "InChI=1S/C21H28F2N2O5/c1-14-11-25(12-15(2)28-14)20(26)13-27-24-10-16-7-8-18(30-21(22)23)19(9-16)29-17-5-3-4-6-17/h7-10,14-15,17,21H,3-6,11-13H2,1-2H3/b24-10+/t14-,15-/m1/s1" CZQ InChIKey InChI 1.03 YRGXPDDUADZCCU-BAMVQPFASA-N CZQ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(C[C@@H](C)O1)C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2" CZQ SMILES CACTVS 3.385 "C[CH]1CN(C[CH](C)O1)C(=O)CON=Cc2ccc(OC(F)F)c(OC3CCCC3)c2" CZQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(C[C@H](O1)C)C(=O)CO/N=C/c2ccc(c(c2)OC3CCCC3)OC(F)F" CZQ SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(CC(O1)C)C(=O)CON=Cc2ccc(c(c2)OC3CCCC3)OC(F)F" # 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 CZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CZQ "Create component" 2017-12-13 RCSB CZQ "Initial release" 2018-05-16 RCSB #