data_W11 # _chem_comp.id W11 _chem_comp.name "3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms WIN63843 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 381.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W11 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1C8M _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 W11 O1 O1 O 0 1 Y N N 38.769 3.924 124.163 -1.540 0.351 7.057 O1 W11 1 W11 N2 N2 N 0 1 Y N N 37.611 4.680 124.817 -1.287 0.203 8.231 N2 W11 2 W11 C3 C3 C 0 1 Y N N 36.987 5.372 123.859 -0.034 0.449 8.486 C3 W11 3 W11 CM3 CM3 C 0 1 N N N 35.813 6.231 124.262 0.645 0.374 9.829 CM3 W11 4 W11 C4 C4 C 0 1 Y N N 37.633 5.140 122.595 0.563 0.793 7.252 C4 W11 5 W11 C5 C5 C 0 1 Y N N 38.693 4.271 122.799 -0.453 0.714 6.361 C5 W11 6 W11 C1C C1C C 0 1 N N N 39.688 3.551 121.957 -0.379 0.982 4.880 C1C W11 7 W11 C2C C2C C 0 1 N N N 41.002 3.777 122.678 -0.040 -0.315 4.144 C2C W11 8 W11 C3C C3C C 0 1 N N N 42.100 2.964 122.043 0.034 -0.043 2.640 C3C W11 9 W11 O1B O1B O 0 1 N N N 42.538 2.397 123.216 0.350 -1.255 1.952 O1B W11 10 W11 C1B C1B C 0 1 Y N N 43.486 1.340 123.228 0.404 -0.954 0.629 C1B W11 11 W11 C2B C2B C 0 1 Y N N 44.809 1.730 123.547 1.604 -0.552 0.057 C2B W11 12 W11 CM2 CM2 C 0 1 N N N 45.044 3.154 123.785 2.845 -0.452 0.906 CM2 W11 13 W11 C3B C3B C 0 1 Y N N 45.896 0.892 123.603 1.661 -0.246 -1.285 C3B W11 14 W11 C4B C4B C 0 1 Y N N 45.622 -0.451 123.301 0.513 -0.339 -2.069 C4B W11 15 W11 C5B C5B C 0 1 Y N N 44.343 -0.999 122.974 -0.690 -0.742 -1.493 C5B W11 16 W11 C6B C6B C 0 1 Y N N 43.245 -0.090 122.949 -0.740 -1.052 -0.150 C6B W11 17 W11 CM6 CM6 C 0 1 N N N 41.866 -0.788 122.689 -2.041 -1.488 0.473 CM6 W11 18 W11 C2A C2A C 0 1 Y N N 46.768 -1.283 123.171 0.571 -0.010 -3.514 C2A W11 19 W11 N1A N1A N 0 1 Y N N 48.015 -0.816 123.577 1.628 0.377 -4.180 N1A W11 20 W11 N3A N3A N 0 1 Y N N 46.708 -2.573 122.545 -0.456 -0.061 -4.391 N3A W11 21 W11 C3A C3A C 0 1 Y N N 48.102 -2.899 122.579 0.044 0.311 -5.543 C3A W11 22 W11 CM4 CM4 C 0 1 N N N 48.764 -4.128 121.923 -0.700 0.425 -6.848 CM4 W11 23 W11 O1A O1A O 0 1 Y N N 49.004 -1.972 123.163 1.341 0.566 -5.344 O1A W11 24 W11 F1 F1 F 0 1 N N N 47.781 -4.755 121.137 0.179 0.846 -7.851 F1 W11 25 W11 F2 F2 F 0 1 N N N 49.194 -4.915 122.927 -1.235 -0.820 -7.190 F2 W11 26 W11 F3 F3 F 0 1 N N N 49.831 -3.808 121.165 -1.735 1.357 -6.714 F3 W11 27 W11 HM31 1HM3 H 0 0 N N N 35.292 6.808 123.462 0.585 1.345 10.320 HM31 W11 28 W11 HM32 2HM3 H 0 0 N N N 35.068 5.603 124.805 0.150 -0.375 10.445 HM32 W11 29 W11 HM33 3HM3 H 0 0 N N N 36.130 6.929 125.071 1.691 0.100 9.692 HM33 W11 30 W11 H41 1H4 H 0 1 N N N 37.356 5.565 121.615 1.593 1.058 7.063 H41 W11 31 W11 H1C1 1H1C H 0 0 N N N 39.443 2.479 121.771 -1.340 1.358 4.530 H1C1 W11 32 W11 H1C2 2H1C H 0 0 N N N 39.692 3.859 120.885 0.394 1.724 4.683 H1C2 W11 33 W11 H2C1 1H2C H 0 0 N N N 41.265 4.859 122.730 0.920 -0.691 4.494 H2C1 W11 34 W11 H2C2 2H2C H 0 0 N N N 40.915 3.573 123.770 -0.814 -1.057 4.340 H2C2 W11 35 W11 H3C1 1H3C H 0 0 N N N 41.821 2.278 121.208 -0.926 0.332 2.290 H3C1 W11 36 W11 H3C2 2H3C H 0 0 N N N 42.848 3.503 121.417 0.808 0.698 2.443 H3C2 W11 37 W11 HM21 1HM2 H 0 0 N N N 46.086 3.461 124.036 3.370 -1.408 0.897 HM21 W11 38 W11 HM22 2HM2 H 0 0 N N N 44.684 3.741 122.908 3.497 0.323 0.506 HM22 W11 39 W11 HM23 3HM2 H 0 0 N N N 44.348 3.518 124.576 2.567 -0.201 1.929 HM23 W11 40 W11 H3B H3B H 0 1 N N N 46.900 1.264 123.867 2.595 0.065 -1.729 H3B W11 41 W11 H5B H5B H 0 1 N N N 44.209 -2.071 122.751 -1.582 -0.815 -2.098 H5B W11 42 W11 HM61 1HM6 H 0 0 N N N 41.684 -1.867 122.478 -2.131 -2.572 0.405 HM61 W11 43 W11 HM62 2HM6 H 0 0 N N N 41.224 -0.534 123.564 -2.060 -1.186 1.520 HM62 W11 44 W11 HM63 3HM6 H 0 0 N N N 41.392 -0.227 121.849 -2.872 -1.021 -0.055 HM63 W11 45 # # 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 W11 O1 N2 SING Y N 1 W11 O1 C5 SING Y N 2 W11 N2 C3 DOUB Y N 3 W11 C3 CM3 SING N N 4 W11 C3 C4 SING Y N 5 W11 CM3 HM31 SING N N 6 W11 CM3 HM32 SING N N 7 W11 CM3 HM33 SING N N 8 W11 C4 C5 DOUB Y N 9 W11 C4 H41 SING N N 10 W11 C5 C1C SING N N 11 W11 C1C C2C SING N N 12 W11 C1C H1C1 SING N N 13 W11 C1C H1C2 SING N N 14 W11 C2C C3C SING N N 15 W11 C2C H2C1 SING N N 16 W11 C2C H2C2 SING N N 17 W11 C3C O1B SING N N 18 W11 C3C H3C1 SING N N 19 W11 C3C H3C2 SING N N 20 W11 O1B C1B SING N N 21 W11 C1B C2B DOUB Y N 22 W11 C1B C6B SING Y N 23 W11 C2B CM2 SING N N 24 W11 C2B C3B SING Y N 25 W11 CM2 HM21 SING N N 26 W11 CM2 HM22 SING N N 27 W11 CM2 HM23 SING N N 28 W11 C3B C4B DOUB Y N 29 W11 C3B H3B SING N N 30 W11 C4B C5B SING Y N 31 W11 C4B C2A SING Y N 32 W11 C5B C6B DOUB Y N 33 W11 C5B H5B SING N N 34 W11 C6B CM6 SING N N 35 W11 CM6 HM61 SING N N 36 W11 CM6 HM62 SING N N 37 W11 CM6 HM63 SING N N 38 W11 C2A N1A DOUB Y N 39 W11 C2A N3A SING Y N 40 W11 N1A O1A SING Y N 41 W11 N3A C3A DOUB Y N 42 W11 C3A CM4 SING N N 43 W11 C3A O1A SING Y N 44 W11 CM4 F1 SING N N 45 W11 CM4 F2 SING N N 46 W11 CM4 F3 SING N N 47 # # 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 W11 SMILES ACDLabs 10.04 "FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C" W11 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1" W11 SMILES CACTVS 3.341 "Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1" W11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F" W11 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F" W11 InChI InChI 1.03 "InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3" W11 InChIKey InChI 1.03 KQOXLKOJHVFTRN-UHFFFAOYSA-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 W11 "SYSTEMATIC NAME" ACDLabs 10.04 "3-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole" W11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W11 "Create component" 2000-06-15 RCSB W11 "Modify aromatic_flag" 2011-06-04 RCSB W11 "Modify descriptor" 2011-06-04 RCSB W11 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W11 _pdbx_chem_comp_synonyms.name WIN63843 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##