data_W35 # _chem_comp.id W35 _chem_comp.name "5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "WIN VI; WIN 52035" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 314.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W35 _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 "2R06,1RUG,1RUC,1RUE" _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 W35 O1 O1 O 0 1 Y N N 37.915 3.481 125.639 0.511 1.205 6.866 O1 W35 1 W35 N2 N2 N 0 1 Y N N 36.921 4.496 125.622 0.144 0.926 7.985 N2 W35 2 W35 C3 C3 C 0 1 Y N N 37.468 5.518 125.055 0.042 -0.360 8.149 C3 W35 3 W35 C31 C31 C 0 1 N N N 36.686 6.773 124.873 -0.380 -1.079 9.404 C31 W35 4 W35 C4 C4 C 0 1 Y N N 38.792 5.246 124.688 0.401 -0.950 6.915 C4 W35 5 W35 C5 C5 C 0 1 Y N N 39.027 3.980 125.061 0.695 0.106 6.121 C5 W35 6 W35 C1C C1C C 0 1 N N N 40.174 3.096 124.670 1.141 0.057 4.682 C1C W35 7 W35 C2C C2C C 0 1 N N N 39.895 2.137 123.532 -0.084 0.100 3.767 C2C W35 8 W35 C3C C3C C 0 1 N N N 40.982 1.310 122.861 0.368 0.050 2.306 C3C W35 9 W35 C4C C4C C 0 1 N N N 40.674 -0.152 122.717 -0.856 0.094 1.391 C4C W35 10 W35 C5C C5C C 0 1 N N N 41.555 -1.064 123.569 -0.404 0.044 -0.069 C5C W35 11 W35 O1B O1B O 0 1 N N N 42.916 -0.550 123.512 -1.548 0.085 -0.924 O1B W35 12 W35 C1B C1B C 0 1 Y N N 43.963 -1.407 123.239 -1.086 0.037 -2.200 C1B W35 13 W35 C2B C2B C 0 1 Y N N 43.872 -2.561 122.455 -1.982 0.062 -3.262 C2B W35 14 W35 C3B C3B C 0 1 Y N N 44.989 -3.344 122.246 -1.517 0.014 -4.558 C3B W35 15 W35 C4B C4B C 0 1 Y N N 46.215 -3.002 122.807 -0.144 -0.058 -4.804 C4B W35 16 W35 C5B C5B C 0 1 Y N N 46.300 -1.845 123.595 0.751 -0.083 -3.734 C5B W35 17 W35 C6B C6B C 0 1 Y N N 45.189 -1.060 123.806 0.280 -0.029 -2.441 C6B W35 18 W35 C2A C2A C 0 1 N N N 47.410 -3.818 122.588 0.357 -0.110 -6.193 C2A W35 19 W35 N3A N3A N 0 1 N N N 47.461 -5.078 121.909 1.619 -0.179 -6.488 N3A W35 20 W35 C4A C4A C 0 1 N N N 48.716 -5.601 121.861 1.754 -0.205 -7.957 C4A W35 21 W35 C5A C5A C 0 1 N N N 49.449 -4.499 122.603 0.349 0.255 -8.418 C5A W35 22 W35 O1A O1A O 0 1 N N N 48.593 -3.488 122.993 -0.453 -0.096 -7.271 O1A W35 23 W35 H311 1H31 H 0 0 N N N 37.158 7.656 124.383 0.498 -1.295 10.013 H311 W35 24 W35 H312 2H31 H 0 0 N N N 35.745 6.527 124.326 -1.067 -0.449 9.970 H312 W35 25 W35 H313 3H31 H 0 0 N N N 36.290 7.089 125.866 -0.877 -2.012 9.139 H313 W35 26 W35 H4 H4 H 0 1 N N N 39.520 5.910 124.193 0.433 -2.000 6.665 H4 W35 27 W35 H1C1 1H1C H 0 0 N N N 41.071 3.714 124.437 1.783 0.912 4.471 H1C1 W35 28 W35 H1C2 2H1C H 0 0 N N N 40.546 2.536 125.559 1.694 -0.865 4.505 H1C2 W35 29 W35 H2C1 1H2C H 0 0 N N N 39.103 1.431 123.876 -0.726 -0.754 3.978 H2C1 W35 30 W35 H2C2 2H2C H 0 0 N N N 39.371 2.711 122.732 -0.637 1.023 3.944 H2C2 W35 31 W35 H3C1 1H3C H 0 0 N N N 41.239 1.747 121.868 1.010 0.905 2.095 H3C1 W35 32 W35 H3C2 2H3C H 0 0 N N N 41.952 1.447 123.392 0.921 -0.871 2.129 H3C2 W35 33 W35 H4C1 1H4C H 0 0 N N N 39.595 -0.346 122.924 -1.498 -0.760 1.602 H4C1 W35 34 W35 H4C2 2H4C H 0 0 N N N 40.718 -0.456 121.645 -1.409 1.016 1.568 H4C2 W35 35 W35 H5C1 1H5C H 0 0 N N N 41.178 -1.176 124.612 0.238 0.899 -0.280 H5C1 W35 36 W35 H5C2 2H5C H 0 0 N N N 41.484 -2.135 123.269 0.149 -0.878 -0.247 H5C2 W35 37 W35 H2B H2B H 0 1 N N N 42.912 -2.855 121.998 -3.043 0.118 -3.072 H2B W35 38 W35 H3B H3B H 0 1 N N N 44.901 -4.251 121.625 -2.213 0.033 -5.384 H3B W35 39 W35 H5B H5B H 0 1 N N N 47.256 -1.547 124.056 1.814 -0.139 -3.920 H5B W35 40 W35 H6B H6B H 0 1 N N N 45.281 -0.154 124.428 0.973 -0.047 -1.612 H6B W35 41 W35 H4A1 1H4A H 0 0 N N N 48.838 -6.634 122.260 2.521 0.493 -8.290 H4A1 W35 42 W35 H4A2 2H4A H 0 0 N N N 49.106 -5.862 120.849 1.968 -1.213 -8.311 H4A2 W35 43 W35 H5A1 1H5A H 0 0 N N N 50.021 -4.904 123.470 0.330 1.329 -8.600 H5A1 W35 44 W35 H5A2 2H5A H 0 0 N N N 50.300 -4.101 122.002 0.027 -0.295 -9.302 H5A2 W35 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 W35 O1 N2 SING Y N 1 W35 O1 C5 SING Y N 2 W35 N2 C3 DOUB Y N 3 W35 C3 C31 SING N N 4 W35 C3 C4 SING Y N 5 W35 C31 H311 SING N N 6 W35 C31 H312 SING N N 7 W35 C31 H313 SING N N 8 W35 C4 C5 DOUB Y N 9 W35 C4 H4 SING N N 10 W35 C5 C1C SING N N 11 W35 C1C C2C SING N N 12 W35 C1C H1C1 SING N N 13 W35 C1C H1C2 SING N N 14 W35 C2C C3C SING N N 15 W35 C2C H2C1 SING N N 16 W35 C2C H2C2 SING N N 17 W35 C3C C4C SING N N 18 W35 C3C H3C1 SING N N 19 W35 C3C H3C2 SING N N 20 W35 C4C C5C SING N N 21 W35 C4C H4C1 SING N N 22 W35 C4C H4C2 SING N N 23 W35 C5C O1B SING N N 24 W35 C5C H5C1 SING N N 25 W35 C5C H5C2 SING N N 26 W35 O1B C1B SING N N 27 W35 C1B C2B DOUB Y N 28 W35 C1B C6B SING Y N 29 W35 C2B C3B SING Y N 30 W35 C2B H2B SING N N 31 W35 C3B C4B DOUB Y N 32 W35 C3B H3B SING N N 33 W35 C4B C5B SING Y N 34 W35 C4B C2A SING N N 35 W35 C5B C6B DOUB Y N 36 W35 C5B H5B SING N N 37 W35 C6B H6B SING N N 38 W35 C2A N3A DOUB N N 39 W35 C2A O1A SING N N 40 W35 N3A C4A SING N N 41 W35 C4A C5A SING N N 42 W35 C4A H4A1 SING N N 43 W35 C4A H4A2 SING N N 44 W35 C5A O1A SING N N 45 W35 C5A H5A1 SING N N 46 W35 C5A H5A2 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 W35 SMILES ACDLabs 10.04 "N1=C(OCC1)c3ccc(OCCCCCc2onc(c2)C)cc3" W35 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1" W35 SMILES CACTVS 3.341 "Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1" W35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3" W35 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3" W35 InChI InChI 1.03 "InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3" W35 InChIKey InChI 1.03 IWZDYGHUSXWPPM-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 W35 "SYSTEMATIC NAME" ACDLabs 10.04 "5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole" W35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W35 "Create component" 1999-07-08 RCSB W35 "Modify descriptor" 2011-06-04 RCSB W35 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 W35 "WIN VI" ? ? 2 W35 "WIN 52035" ? ? ##