data_W33 # _chem_comp.id W33 _chem_comp.name "5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND VII" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 348.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W33 _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 2R07 _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 W33 O1 O1 O 0 1 Y N N 38.170 3.879 125.683 0.570 1.205 7.182 O1 W33 1 W33 N2 N2 N 0 1 Y N N 37.216 4.933 125.678 0.187 0.895 8.287 N2 W33 2 W33 C3 C3 C 0 1 Y N N 37.758 5.896 125.015 0.157 -0.397 8.438 C3 W33 3 W33 C31 C31 C 0 1 N N N 37.027 7.178 124.814 -0.259 -1.152 9.674 C31 W33 4 W33 C4 C4 C 0 1 Y N N 39.041 5.545 124.565 0.586 -0.953 7.211 C4 W33 5 W33 C5 C5 C 0 1 Y N N 39.258 4.293 124.995 0.841 0.126 6.434 C5 W33 6 W33 C1C C1C C 0 1 N N N 40.382 3.334 124.913 1.332 0.117 5.009 C1C W33 7 W33 C2C C2C C 0 1 N N N 40.198 2.271 123.830 0.134 0.098 4.057 C2C W33 8 W33 C3C C3C C 0 1 N N N 41.208 1.131 123.991 0.632 0.088 2.611 C3C W33 9 W33 C4C C4C C 0 1 N N N 40.992 -0.039 123.066 -0.565 0.069 1.659 C4C W33 10 W33 C5C C5C C 0 1 N N N 41.768 -1.288 123.441 -0.067 0.059 0.212 C5C W33 11 W33 O1B O1B O 0 1 N N N 43.130 -0.897 123.689 -1.186 0.041 -0.676 O1B W33 12 W33 C1B C1B C 0 1 Y N N 44.160 -1.712 123.294 -0.684 0.033 -1.938 C1B W33 13 W33 C2B C2B C 0 1 Y N N 44.025 -2.891 122.558 0.690 0.043 -2.137 C2B W33 14 W33 C3B C3B C 0 1 Y N N 45.142 -3.623 122.225 1.202 0.036 -3.416 C3B W33 15 W33 C4B C4B C 0 1 Y N N 46.408 -3.205 122.611 0.339 0.017 -4.513 C4B W33 16 W33 C5B C5B C 0 1 Y N N 46.524 -2.016 123.348 -1.042 0.007 -4.309 C5B W33 17 W33 C6B C6B C 0 1 Y N N 45.417 -1.286 123.682 -1.548 0.010 -3.027 C6B W33 18 W33 CL1 CL1 CL 0 0 N N N 45.614 0.165 124.588 -3.265 -0.003 -2.772 CL1 W33 19 W33 C2A C2A C 0 1 N N N 47.631 -3.943 122.300 0.885 0.009 -5.886 C2A W33 20 W33 N3A N3A N 0 1 N N N 47.714 -5.183 121.599 0.138 -0.007 -6.946 N3A W33 21 W33 C4A C4A C 0 1 N N N 48.987 -5.632 121.468 1.013 -0.019 -8.135 C4A W33 22 W33 C5A C5A C 0 1 N N N 49.700 -4.505 122.189 2.383 -0.399 -7.522 C5A W33 23 W33 O1A O1A O 0 1 N N N 48.818 -3.559 122.653 2.208 0.025 -6.153 O1A W33 24 W33 H311 1H31 H 0 0 N N N 37.496 8.011 124.240 0.611 -1.322 10.307 H311 W33 25 W33 H312 2H31 H 0 0 N N N 36.038 6.948 124.352 -0.999 -0.569 10.223 H312 W33 26 W33 H313 3H31 H 0 0 N N N 36.723 7.568 125.813 -0.692 -2.110 9.386 H313 W33 27 W33 H4 H4 H 0 1 N N N 39.753 6.147 123.976 0.689 -1.996 6.953 H4 W33 28 W33 H1C1 1H1C H 0 0 N N N 41.350 3.870 124.778 1.928 1.011 4.824 H1C1 W33 29 W33 H1C2 2H1C H 0 0 N N N 40.569 2.859 125.904 1.943 -0.768 4.841 H1C2 W33 30 W33 H2C1 1H2C H 0 0 N N N 39.150 1.889 123.805 -0.462 -0.795 4.242 H2C1 W33 31 W33 H2C2 2H2C H 0 0 N N N 40.242 2.715 122.808 -0.477 0.984 4.225 H2C2 W33 32 W33 H3C1 1H3C H 0 0 N N N 42.248 1.518 123.887 1.228 0.982 2.426 H3C1 W33 33 W33 H3C2 2H3C H 0 0 N N N 41.235 0.785 125.050 1.244 -0.797 2.443 H3C2 W33 34 W33 H4C1 1H4C H 0 0 N N N 39.904 -0.269 122.978 -1.161 -0.824 1.844 H4C1 W33 35 W33 H4C2 2H4C H 0 0 N N N 41.211 0.253 122.012 -1.177 0.955 1.827 H4C2 W33 36 W33 H5C1 1H5C H 0 0 N N N 41.313 -1.841 124.295 0.529 0.953 0.028 H5C1 W33 37 W33 H5C2 2H5C H 0 0 N N N 41.681 -2.097 122.679 0.544 -0.826 0.045 H5C2 W33 38 W33 H2B H2B H 0 1 N N N 43.030 -3.245 122.238 1.358 0.058 -1.288 H2B W33 39 W33 H3B H3B H 0 1 N N N 45.021 -4.552 121.643 2.271 0.044 -3.570 H3B W33 40 W33 H5B H5B H 0 1 N N N 47.510 -1.645 123.673 -1.713 -0.007 -5.156 H5B W33 41 W33 H4A1 1H4A H 0 0 N N N 49.189 -6.664 121.838 0.685 -0.771 -8.852 H4A1 W33 42 W33 H4A2 2H4A H 0 0 N N N 49.330 -5.852 120.430 1.054 0.966 -8.598 H4A2 W33 43 W33 H5A1 1H5A H 0 0 N N N 50.348 -4.893 123.009 2.555 -1.474 -7.583 H5A1 W33 44 W33 H5A2 2H5A H 0 0 N N N 50.487 -4.045 121.546 3.192 0.152 -8.000 H5A2 W33 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 W33 O1 N2 SING Y N 1 W33 O1 C5 SING Y N 2 W33 N2 C3 DOUB Y N 3 W33 C3 C31 SING N N 4 W33 C3 C4 SING Y N 5 W33 C31 H311 SING N N 6 W33 C31 H312 SING N N 7 W33 C31 H313 SING N N 8 W33 C4 C5 DOUB Y N 9 W33 C4 H4 SING N N 10 W33 C5 C1C SING N N 11 W33 C1C C2C SING N N 12 W33 C1C H1C1 SING N N 13 W33 C1C H1C2 SING N N 14 W33 C2C C3C SING N N 15 W33 C2C H2C1 SING N N 16 W33 C2C H2C2 SING N N 17 W33 C3C C4C SING N N 18 W33 C3C H3C1 SING N N 19 W33 C3C H3C2 SING N N 20 W33 C4C C5C SING N N 21 W33 C4C H4C1 SING N N 22 W33 C4C H4C2 SING N N 23 W33 C5C O1B SING N N 24 W33 C5C H5C1 SING N N 25 W33 C5C H5C2 SING N N 26 W33 O1B C1B SING N N 27 W33 C1B C2B DOUB Y N 28 W33 C1B C6B SING Y N 29 W33 C2B C3B SING Y N 30 W33 C2B H2B SING N N 31 W33 C3B C4B DOUB Y N 32 W33 C3B H3B SING N N 33 W33 C4B C5B SING Y N 34 W33 C4B C2A SING N N 35 W33 C5B C6B DOUB Y N 36 W33 C5B H5B SING N N 37 W33 C6B CL1 SING N N 38 W33 C2A N3A DOUB N N 39 W33 C2A O1A SING N N 40 W33 N3A C4A SING N N 41 W33 C4A C5A SING N N 42 W33 C4A H4A1 SING N N 43 W33 C4A H4A2 SING N N 44 W33 C5A O1A SING N N 45 W33 C5A H5A1 SING N N 46 W33 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 W33 SMILES ACDLabs 10.04 "Clc2c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3" W33 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1" W33 SMILES CACTVS 3.341 "Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1" W33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3" W33 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3" W33 InChI InChI 1.03 "InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3" W33 InChIKey InChI 1.03 FCSKOFQQCWLGMV-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 W33 "SYSTEMATIC NAME" ACDLabs 10.04 "5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole" W33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[5-[2-chloro-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 W33 "Create component" 1999-07-08 RCSB W33 "Modify descriptor" 2011-06-04 RCSB W33 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W33 _pdbx_chem_comp_synonyms.name "COMPOUND VII" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##