data_DZB # _chem_comp.id DZB _chem_comp.name "N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2018-12-14 _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 325.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZB _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 6FO3 _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 DZB C3 C1 C 0 1 Y N N 40.540 74.046 61.458 -3.123 -0.459 0.077 C3 DZB 1 DZB C4 C2 C 0 1 Y N N 39.394 72.968 61.480 -4.300 -1.019 -0.417 C4 DZB 2 DZB N2 N1 N 0 1 Y N N 41.738 73.430 61.107 -3.292 0.601 0.832 N2 DZB 3 DZB C11 C3 C 0 1 N N N 38.589 77.302 62.310 0.636 -0.990 -0.009 C11 DZB 4 DZB C12 C4 C 0 1 N N N 37.251 77.362 63.042 1.709 -0.146 0.681 C12 DZB 5 DZB C13 C5 C 0 1 Y N N 36.173 76.646 62.229 3.059 -0.786 0.480 C13 DZB 6 DZB C14 C6 C 0 1 Y N N 35.504 75.586 62.804 3.481 -1.123 -0.793 C14 DZB 7 DZB C15 C7 C 0 1 Y N N 34.522 74.920 62.091 4.719 -1.710 -0.977 C15 DZB 8 DZB C16 C8 C 0 1 Y N N 34.198 75.301 60.803 5.534 -1.960 0.110 C16 DZB 9 DZB C17 C9 C 0 1 Y N N 34.871 76.357 60.226 5.112 -1.622 1.383 C17 DZB 10 DZB C18 C10 C 0 1 Y N N 35.862 77.026 60.929 3.876 -1.031 1.567 C18 DZB 11 DZB C19 C11 C 0 1 Y N N 36.854 78.808 63.396 1.717 1.240 0.088 C19 DZB 12 DZB C20 C12 C 0 1 Y N N 35.635 79.348 62.998 1.634 2.345 0.914 C20 DZB 13 DZB C21 C13 C 0 1 Y N N 35.290 80.653 63.322 1.642 3.616 0.370 C21 DZB 14 DZB C22 C14 C 0 1 Y N N 36.165 81.434 64.061 1.732 3.782 -0.999 C22 DZB 15 DZB C23 C15 C 0 1 Y N N 37.380 80.902 64.464 1.816 2.676 -1.825 C23 DZB 16 DZB C24 C16 C 0 1 Y N N 37.725 79.595 64.140 1.813 1.405 -1.281 C24 DZB 17 DZB C9 C17 C 0 1 N N N 40.298 75.505 61.785 -1.791 -1.018 -0.220 C9 DZB 18 DZB N10 N2 N 0 1 N N N 38.918 75.928 61.991 -0.687 -0.434 0.286 N10 DZB 19 DZB N5 N3 N 0 1 Y N N 39.940 71.745 61.150 -5.368 -0.369 -0.027 N5 DZB 20 DZB O27 O1 O 0 1 N N N 41.223 76.244 61.876 -1.689 -2.006 -0.922 O27 DZB 21 DZB O7 O2 O 0 1 N N N 38.066 73.253 61.803 -4.336 -2.117 -1.216 O7 DZB 22 DZB S6 S1 S 0 1 Y N N 41.432 71.946 60.888 -4.820 0.908 0.939 S6 DZB 23 DZB H2 H2 H 0 1 N N N 38.522 77.886 61.380 0.803 -0.979 -1.087 H2 DZB 24 DZB H3 H3 H 0 1 N N N 39.375 77.725 62.953 0.689 -2.015 0.356 H3 DZB 25 DZB H4 H4 H 0 1 N N N 37.368 76.814 63.989 1.492 -0.083 1.747 H4 DZB 26 DZB H5 H5 H 0 1 N N N 35.746 75.276 63.810 2.844 -0.927 -1.643 H5 DZB 27 DZB H6 H6 H 0 1 N N N 34.002 74.091 62.548 5.048 -1.974 -1.972 H6 DZB 28 DZB H7 H7 H 0 1 N N N 33.428 74.778 60.255 6.501 -2.420 -0.034 H7 DZB 29 DZB H8 H8 H 0 1 N N N 34.625 76.665 59.221 5.749 -1.818 2.233 H8 DZB 30 DZB H9 H9 H 0 1 N N N 36.393 77.844 60.465 3.548 -0.764 2.561 H9 DZB 31 DZB H10 H10 H 0 1 N N N 34.946 78.742 62.428 1.564 2.216 1.984 H10 DZB 32 DZB H11 H11 H 0 1 N N N 34.343 81.059 62.999 1.576 4.480 1.015 H11 DZB 33 DZB H12 H12 H 0 1 N N N 35.902 82.449 64.321 1.737 4.774 -1.424 H12 DZB 34 DZB H13 H13 H 0 1 N N N 38.066 81.509 65.036 1.886 2.805 -2.895 H13 DZB 35 DZB H14 H14 H 0 1 N N N 38.671 79.190 64.467 1.882 0.542 -1.926 H14 DZB 36 DZB H15 H15 H 0 1 N N N 38.183 75.255 61.910 -0.768 0.354 0.846 H15 DZB 37 DZB H17 H17 H 0 1 N N N 37.552 72.455 61.766 -4.400 -2.952 -0.733 H17 DZB 38 # 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 DZB C3 C4 SING Y N 1 DZB C3 N2 DOUB Y N 2 DZB C3 C9 SING N N 3 DZB C4 N5 DOUB Y N 4 DZB C4 O7 SING N N 5 DZB N2 S6 SING Y N 6 DZB C11 C12 SING N N 7 DZB C11 N10 SING N N 8 DZB C12 C13 SING N N 9 DZB C12 C19 SING N N 10 DZB C13 C14 DOUB Y N 11 DZB C13 C18 SING Y N 12 DZB C14 C15 SING Y N 13 DZB C15 C16 DOUB Y N 14 DZB C16 C17 SING Y N 15 DZB C17 C18 DOUB Y N 16 DZB C19 C20 DOUB Y N 17 DZB C19 C24 SING Y N 18 DZB C20 C21 SING Y N 19 DZB C21 C22 DOUB Y N 20 DZB C22 C23 SING Y N 21 DZB C23 C24 DOUB Y N 22 DZB C9 N10 SING N N 23 DZB C9 O27 DOUB N N 24 DZB N5 S6 SING Y N 25 DZB C11 H2 SING N N 26 DZB C11 H3 SING N N 27 DZB C12 H4 SING N N 28 DZB C14 H5 SING N N 29 DZB C15 H6 SING N N 30 DZB C16 H7 SING N N 31 DZB C17 H8 SING N N 32 DZB C18 H9 SING N N 33 DZB C20 H10 SING N N 34 DZB C21 H11 SING N N 35 DZB C22 H12 SING N N 36 DZB C23 H13 SING N N 37 DZB C24 H14 SING N N 38 DZB N10 H15 SING N N 39 DZB O7 H17 SING N N 40 # 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 DZB InChI InChI 1.03 "InChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22)" DZB InChIKey InChI 1.03 UXPRYPMZGKJFSU-UHFFFAOYSA-N DZB SMILES_CANONICAL CACTVS 3.385 "Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3" DZB SMILES CACTVS 3.385 "Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3" DZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CNC(=O)c2c(nsn2)O)c3ccccc3" DZB SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CNC(=O)c2c(nsn2)O)c3ccccc3" # 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 DZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2,2-diphenylethyl)-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZB "Create component" 2018-02-06 RCSB DZB "Initial release" 2018-12-19 RCSB #