data_CZT # _chem_comp.id CZT _chem_comp.name "(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 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 406.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZT _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 6F8T _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 CZT C10 C1 C 0 1 N N N 32.197 231.392 149.332 -6.111 -1.560 -0.227 C10 CZT 1 CZT C13 C2 C 0 1 N N N 32.779 233.155 150.309 -7.663 -3.474 -0.046 C13 CZT 2 CZT C15 C3 C 0 1 Y N N 32.519 231.354 145.667 -5.088 1.962 -0.263 C15 CZT 3 CZT C17 C4 C 0 1 Y N N 31.913 230.781 144.660 -3.905 2.687 -0.241 C17 CZT 4 CZT C20 C5 C 0 1 N N S 26.692 228.392 153.754 8.242 0.056 0.722 C20 CZT 5 CZT C21 C6 C 0 1 N N N 26.231 227.531 154.920 9.466 0.928 1.008 C21 CZT 6 CZT C22 C7 C 0 1 N N N 24.880 228.276 150.364 4.610 0.910 0.209 C22 CZT 7 CZT C01 C8 C 0 1 N N N 25.985 232.035 153.356 7.611 -2.137 -2.227 C01 CZT 8 CZT C02 C9 C 0 1 N N R 26.382 230.625 152.952 7.322 -1.465 -0.883 C02 CZT 9 CZT C03 C10 C 0 1 N N N 25.569 230.117 151.762 6.068 -0.596 -1.005 C03 CZT 10 CZT N01 N1 N 0 1 N N N 25.943 228.759 151.276 5.838 0.107 0.265 N01 CZT 11 CZT C04 C11 C 0 1 N N R 25.056 228.206 148.800 3.393 -0.010 0.324 C04 CZT 12 CZT C05 C12 C 0 1 N N N 26.569 228.130 148.528 2.113 0.819 0.203 C05 CZT 13 CZT O01 O1 O 0 1 N N N 27.135 228.078 147.154 0.980 -0.052 0.193 O01 CZT 14 CZT N02 N2 N 0 1 N N N 28.249 228.876 147.054 -0.262 0.619 0.083 N02 CZT 15 CZT C06 C13 C 0 1 N N N 29.105 228.845 146.100 -1.364 -0.058 0.064 C06 CZT 16 CZT C07 C14 C 0 1 Y N N 30.322 229.742 145.997 -2.658 0.641 -0.050 C07 CZT 17 CZT C08 C15 C 0 1 Y N N 30.891 230.282 147.036 -3.849 -0.088 -0.072 C08 CZT 18 CZT C09 C16 C 0 1 Y N N 32.010 231.117 146.957 -5.058 0.572 -0.177 C09 CZT 19 CZT O02 O2 O 0 1 N N N 32.644 231.726 148.059 -6.220 -0.136 -0.198 O02 CZT 20 CZT C11 C17 C 0 1 N N N 33.170 230.949 150.512 -6.063 -2.130 1.212 C11 CZT 21 CZT C12 C18 C 0 1 N N N 33.796 232.071 150.600 -6.554 -3.586 1.020 C12 CZT 22 CZT C14 C19 C 0 1 N N N 31.660 232.375 149.791 -7.381 -2.186 -0.840 C14 CZT 23 CZT O03 O3 O 0 1 N N N 33.599 232.142 145.475 -6.279 2.610 -0.361 O03 CZT 24 CZT C16 C20 C 0 1 N N N 33.980 232.718 144.432 -6.236 4.036 -0.445 C16 CZT 25 CZT C18 C21 C 0 1 Y N N 30.825 229.981 144.823 -2.695 2.035 -0.136 C18 CZT 26 CZT O04 O4 O 0 1 N N N 24.448 229.369 148.216 3.414 -0.672 1.590 O04 CZT 27 CZT C19 C22 C 0 1 N N N 26.132 227.824 152.425 6.997 0.941 0.616 C19 CZT 28 CZT O05 O5 O 0 1 N N N 26.275 229.732 154.064 8.431 -0.643 -0.511 O05 CZT 29 CZT H11 H1 H 0 1 N N N 31.472 230.571 149.228 -5.227 -1.865 -0.787 H11 CZT 30 CZT H17 H2 H 0 1 N N N 33.154 233.866 149.559 -7.629 -4.337 -0.711 H17 CZT 31 CZT H16 H3 H 0 1 N N N 32.500 233.700 151.223 -8.639 -3.411 0.435 H16 CZT 32 CZT H23 H4 H 0 1 N N N 32.290 230.949 143.662 -3.932 3.765 -0.308 H23 CZT 33 CZT H34 H5 H 0 1 N N N 27.790 228.351 153.706 8.111 -0.663 1.531 H34 CZT 34 CZT H32 H6 H 0 1 N N N 26.632 227.940 155.859 9.596 1.648 0.199 H32 CZT 35 CZT H33 H7 H 0 1 N N N 25.132 227.528 154.961 9.322 1.461 1.948 H33 CZT 36 CZT H31 H8 H 0 1 N N N 26.596 226.502 154.783 10.353 0.298 1.080 H31 CZT 37 CZT H29 H9 H 0 1 N N N 24.010 228.925 150.542 4.604 1.624 1.032 H29 CZT 38 CZT H30 H10 H 0 1 N N N 24.645 227.251 150.688 4.571 1.447 -0.739 H30 CZT 39 CZT H03 H11 H 0 1 N N N 26.595 232.357 154.213 8.507 -2.753 -2.140 H03 CZT 40 CZT H02 H12 H 0 1 N N N 26.151 232.719 152.511 6.765 -2.764 -2.509 H02 CZT 41 CZT H01 H13 H 0 1 N N N 24.921 232.050 153.636 7.768 -1.373 -2.988 H01 CZT 42 CZT H04 H14 H 0 1 N N N 27.435 230.660 152.635 7.163 -2.229 -0.121 H04 CZT 43 CZT H06 H15 H 0 1 N N N 25.702 230.825 150.931 6.206 0.132 -1.804 H06 CZT 44 CZT H05 H16 H 0 1 N N N 24.510 230.094 152.058 5.208 -1.227 -1.233 H05 CZT 45 CZT H28 H18 H 0 1 N N N 24.575 227.289 148.430 3.422 -0.752 -0.474 H28 CZT 46 CZT H07 H19 H 0 1 N N N 26.925 227.223 149.039 2.040 1.500 1.050 H07 CZT 47 CZT H08 H20 H 0 1 N N N 27.010 229.017 149.006 2.138 1.393 -0.724 H08 CZT 48 CZT H09 H21 H 0 1 N N N 28.947 228.125 145.310 -1.337 -1.136 0.131 H09 CZT 49 CZT H10 H22 H 0 1 N N N 30.477 230.074 148.011 -3.824 -1.166 -0.005 H10 CZT 50 CZT H13 H23 H 0 1 N N N 32.629 230.691 151.434 -5.045 -2.113 1.601 H13 CZT 51 CZT H12 H24 H 0 1 N N N 33.830 230.116 150.228 -6.737 -1.578 1.868 H12 CZT 52 CZT H14 H25 H 0 1 N N N 34.613 232.109 149.864 -6.960 -3.978 1.953 H14 CZT 53 CZT H15 H26 H 0 1 N N N 34.208 232.198 151.612 -5.742 -4.218 0.662 H15 CZT 54 CZT H18 H27 H 0 1 N N N 31.120 232.930 149.010 -8.220 -1.497 -0.743 H18 CZT 55 CZT H19 H28 H 0 1 N N N 30.962 232.103 150.597 -7.211 -2.424 -1.890 H19 CZT 56 CZT H20 H29 H 0 1 N N N 34.904 233.279 144.639 -5.757 4.438 0.448 H20 CZT 57 CZT H21 H30 H 0 1 N N N 34.173 231.969 143.649 -5.668 4.332 -1.327 H21 CZT 58 CZT H22 H31 H 0 1 N N N 33.198 233.413 144.090 -7.251 4.426 -0.519 H22 CZT 59 CZT H24 H32 H 0 1 N N N 30.367 229.533 143.954 -1.776 2.602 -0.121 H24 CZT 60 CZT H27 H33 H 0 1 N N N 23.518 229.372 148.410 3.390 -0.072 2.348 H27 CZT 61 CZT H25 H34 H 0 1 N N N 25.150 227.381 152.649 6.817 1.431 1.572 H25 CZT 62 CZT H26 H35 H 0 1 N N N 26.823 227.035 152.092 7.151 1.694 -0.157 H26 CZT 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 CZT C16 O03 SING N N 1 CZT C17 C18 DOUB Y N 2 CZT C17 C15 SING Y N 3 CZT C18 C07 SING Y N 4 CZT O03 C15 SING N N 5 CZT C15 C09 DOUB Y N 6 CZT C07 C06 SING N N 7 CZT C07 C08 DOUB Y N 8 CZT C06 N02 DOUB N E 9 CZT C09 C08 SING Y N 10 CZT C09 O02 SING N N 11 CZT N02 O01 SING N N 12 CZT O01 C05 SING N N 13 CZT O02 C10 SING N N 14 CZT O04 C04 SING N N 15 CZT C05 C04 SING N N 16 CZT C04 C22 SING N N 17 CZT C10 C14 SING N N 18 CZT C10 C11 SING N N 19 CZT C14 C13 SING N N 20 CZT C13 C12 SING N N 21 CZT C22 N01 SING N N 22 CZT C11 C12 SING N N 23 CZT N01 C03 SING N N 24 CZT N01 C19 SING N N 25 CZT C03 C02 SING N N 26 CZT C19 C20 SING N N 27 CZT C02 C01 SING N N 28 CZT C02 O05 SING N N 29 CZT C20 O05 SING N N 30 CZT C20 C21 SING N N 31 CZT C10 H11 SING N N 32 CZT C13 H17 SING N N 33 CZT C13 H16 SING N N 34 CZT C17 H23 SING N N 35 CZT C20 H34 SING N N 36 CZT C21 H32 SING N N 37 CZT C21 H33 SING N N 38 CZT C21 H31 SING N N 39 CZT C22 H29 SING N N 40 CZT C22 H30 SING N N 41 CZT C01 H03 SING N N 42 CZT C01 H02 SING N N 43 CZT C01 H01 SING N N 44 CZT C02 H04 SING N N 45 CZT C03 H06 SING N N 46 CZT C03 H05 SING N N 47 CZT C04 H28 SING N N 48 CZT C05 H07 SING N N 49 CZT C05 H08 SING N N 50 CZT C06 H09 SING N N 51 CZT C08 H10 SING N N 52 CZT C11 H13 SING N N 53 CZT C11 H12 SING N N 54 CZT C12 H14 SING N N 55 CZT C12 H15 SING N N 56 CZT C14 H18 SING N N 57 CZT C14 H19 SING N N 58 CZT C16 H20 SING N N 59 CZT C16 H21 SING N N 60 CZT C16 H22 SING N N 61 CZT C18 H24 SING N N 62 CZT O04 H27 SING N N 63 CZT C19 H25 SING N N 64 CZT C19 H26 SING N N 65 # 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 CZT InChI InChI 1.03 "InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+/t16-,17+,19-/m1/s1" CZT InChIKey InChI 1.03 QBFMCJASXXCKML-QJCGALALSA-N CZT SMILES_CANONICAL CACTVS 3.385 "COc1ccc(\C=N\OC[C@H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3" CZT SMILES CACTVS 3.385 "COc1ccc(C=NOC[CH](O)CN2C[CH](C)O[CH](C)C2)cc1OC3CCCC3" CZT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(C[C@@H](O1)C)C[C@H](CO/N=C/c2ccc(c(c2)OC3CCCC3)OC)O" CZT SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(CC(O1)C)CC(CON=Cc2ccc(c(c2)OC3CCCC3)OC)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 CZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CZT "Create component" 2017-12-13 RCSB CZT "Initial release" 2018-05-16 RCSB #