data_W91 # _chem_comp.id W91 _chem_comp.name "5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms WIN56291 _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 355.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W91 _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 2HWB _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 W91 C3 C3 C 0 1 Y N N 38.899 3.975 124.874 0.368 0.268 7.050 C3 W91 1 W91 C31 C31 C 0 1 N N N 38.062 5.208 124.932 1.112 -0.018 8.329 C31 W91 2 W91 C4 C4 C 0 1 Y N N 39.632 3.432 123.872 0.935 0.566 5.790 C4 W91 3 W91 C5 C5 C 0 1 Y N N 40.214 2.299 124.313 -0.137 0.741 4.982 C5 W91 4 W91 O1 O1 O 0 1 Y N N 39.844 2.099 125.596 -1.222 0.552 5.746 O1 W91 5 W91 N2 N2 N 0 1 Y N N 39.011 3.224 125.916 -0.922 0.286 6.886 N2 W91 6 W91 C1C C1C C 0 1 N N N 41.152 1.275 123.721 -0.116 1.080 3.513 C1C W91 7 W91 C2C C2C C 0 1 N N N 40.703 -0.177 123.932 -0.093 -0.210 2.692 C2C W91 8 W91 C3C C3C C 0 1 N N N 41.867 -1.160 124.210 -0.070 0.133 1.201 C3C W91 9 W91 O1B O1B O 0 1 N N N 42.699 -1.197 123.034 -0.049 -1.071 0.434 O1B W91 10 W91 C1B C1B C 0 1 Y N N 43.863 -1.946 122.982 -0.030 -0.704 -0.872 C1B W91 11 W91 C2B C2B C 0 1 Y N N 43.869 -3.196 122.350 1.183 -0.508 -1.520 C2B W91 12 W91 CL2 CL2 CL 0 0 N N N 42.426 -3.824 121.682 2.672 -0.732 -0.656 CL2 W91 13 W91 C3B C3B C 0 1 Y N N 45.050 -3.897 122.215 1.206 -0.137 -2.847 C3B W91 14 W91 C4B C4B C 0 1 Y N N 46.239 -3.395 122.727 0.008 0.042 -3.541 C4B W91 15 W91 C5B C5B C 0 1 Y N N 46.219 -2.176 123.421 -1.209 -0.154 -2.887 C5B W91 16 W91 C6B C6B C 0 1 Y N N 45.044 -1.468 123.553 -1.225 -0.531 -1.561 C6B W91 17 W91 CL1 CL1 CL 0 0 N N N 45.054 0.028 124.382 -2.738 -0.777 -0.747 CL1 W91 18 W91 C2A C2A C 0 1 N N N 47.506 -4.095 122.506 0.028 0.441 -4.964 C2A W91 19 W91 N3A N3A N 0 1 N N N 47.683 -5.327 121.803 -1.047 0.625 -5.664 N3A W91 20 W91 C4A C4A C 0 1 N N N 48.983 -5.718 121.763 -0.654 1.003 -7.036 C4A W91 21 W91 C5A C5A C 0 1 N N N 49.608 -4.576 122.526 0.844 0.614 -7.060 C5A W91 22 W91 O1A O1A O 0 1 N N N 48.665 -3.651 122.934 1.169 0.654 -5.654 O1A W91 23 W91 H311 1H31 H 0 0 N N N 37.458 5.654 125.756 1.280 0.913 8.869 H311 W91 24 W91 H312 2H31 H 0 0 N N N 38.746 6.026 124.610 0.523 -0.695 8.948 H312 W91 25 W91 H313 3H31 H 0 0 N N N 37.343 5.098 124.086 2.071 -0.481 8.096 H313 W91 26 W91 H4 H4 H 0 1 N N N 39.738 3.847 122.855 1.981 0.638 5.531 H4 W91 27 W91 H1C1 1H1C H 0 0 N N N 41.321 1.479 122.638 -1.006 1.656 3.260 H1C1 W91 28 W91 H1C2 2H1C H 0 0 N N N 42.188 1.424 124.105 0.773 1.668 3.290 H1C2 W91 29 W91 H2C1 1H2C H 0 0 N N N 39.937 -0.237 124.740 0.797 -0.786 2.945 H2C1 W91 30 W91 H2C2 2H2C H 0 0 N N N 40.091 -0.527 123.068 -0.982 -0.799 2.916 H2C2 W91 31 W91 H3C1 1H3C H 0 0 N N N 42.435 -0.907 125.135 -0.961 0.709 0.948 H3C1 W91 32 W91 H3C2 2H3C H 0 0 N N N 41.515 -2.170 124.524 0.818 0.722 0.978 H3C2 W91 33 W91 H3B H3B H 0 1 N N N 45.043 -4.868 121.692 2.150 0.015 -3.350 H3B W91 34 W91 H5B H5B H 0 1 N N N 47.140 -1.768 123.869 -2.138 -0.015 -3.421 H5B W91 35 W91 H4A1 1H4A H 0 0 N N N 49.199 -6.741 122.148 -1.216 0.432 -7.774 H4A1 W91 36 W91 H4A2 2H4A H 0 0 N N N 49.403 -5.919 120.750 -0.780 2.074 -7.195 H4A2 W91 37 W91 H5A1 1H5A H 0 0 N N N 50.211 -4.946 123.387 0.981 -0.386 -7.469 H5A1 W91 38 W91 H5A2 2H5A H 0 0 N N N 50.421 -4.092 121.936 1.429 1.346 -7.616 H5A2 W91 39 # # 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 W91 C3 C31 SING N N 1 W91 C3 C4 SING Y N 2 W91 C3 N2 DOUB Y N 3 W91 C31 H311 SING N N 4 W91 C31 H312 SING N N 5 W91 C31 H313 SING N N 6 W91 C4 C5 DOUB Y N 7 W91 C4 H4 SING N N 8 W91 C5 O1 SING Y N 9 W91 C5 C1C SING N N 10 W91 O1 N2 SING Y N 11 W91 C1C C2C SING N N 12 W91 C1C H1C1 SING N N 13 W91 C1C H1C2 SING N N 14 W91 C2C C3C SING N N 15 W91 C2C H2C1 SING N N 16 W91 C2C H2C2 SING N N 17 W91 C3C O1B SING N N 18 W91 C3C H3C1 SING N N 19 W91 C3C H3C2 SING N N 20 W91 O1B C1B SING N N 21 W91 C1B C2B DOUB Y N 22 W91 C1B C6B SING Y N 23 W91 C2B CL2 SING N N 24 W91 C2B C3B SING Y N 25 W91 C3B C4B DOUB Y N 26 W91 C3B H3B SING N N 27 W91 C4B C5B SING Y N 28 W91 C4B C2A SING N N 29 W91 C5B C6B DOUB Y N 30 W91 C5B H5B SING N N 31 W91 C6B CL1 SING N N 32 W91 C2A N3A DOUB N N 33 W91 C2A O1A SING N N 34 W91 N3A C4A SING N N 35 W91 C4A C5A SING N N 36 W91 C4A H4A1 SING N N 37 W91 C4A H4A2 SING N N 38 W91 C5A O1A SING N N 39 W91 C5A H5A1 SING N N 40 W91 C5A H5A2 SING N N 41 # # 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 W91 SMILES ACDLabs 10.04 "Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3" W91 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1" W91 SMILES CACTVS 3.341 "Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1" W91 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl" W91 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl" W91 InChI InChI 1.03 "InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3" W91 InChIKey InChI 1.03 TUGBWRGTMLOFAX-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 W91 "SYSTEMATIC NAME" ACDLabs 10.04 "5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methylisoxazole" W91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl]-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 W91 "Create component" 1999-07-08 RCSB W91 "Modify descriptor" 2011-06-04 RCSB W91 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W91 _pdbx_chem_comp_synonyms.name WIN56291 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##