data_W59 # _chem_comp.id W59 _chem_comp.name "5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND III(S)" _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 370.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W59 _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 2RS3 _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 W59 O1 O1 O 0 1 Y N N 46.483 -4.160 121.676 0.539 1.207 8.863 O1 W59 1 W59 N2 N2 N 0 1 Y N N 47.610 -4.971 121.347 0.226 0.848 9.974 N2 W59 2 W59 C3 C3 C 0 1 Y N N 48.474 -4.764 122.291 0.320 -0.443 10.105 C3 W59 3 W59 C31 C31 C 0 1 N N N 49.781 -5.470 122.249 0.014 -1.250 11.341 C31 W59 4 W59 C4 C4 C 0 1 Y N N 47.987 -3.857 123.239 0.760 -0.940 8.857 C4 W59 5 W59 C5 C5 C 0 1 Y N N 46.759 -3.506 122.823 0.891 0.169 8.091 C5 W59 6 W59 C1C C1C C 0 1 N N N 45.694 -2.611 123.321 1.339 0.225 6.653 C1C W59 7 W59 C2C C2C C 0 1 N N N 44.348 -2.850 122.645 0.121 0.101 5.735 C2C W59 8 W59 C3C C3C C 0 1 N N N 43.548 -1.573 122.492 0.575 0.158 4.275 C3C W59 9 W59 C4C C4C C 0 1 N N N 42.352 -1.388 123.364 -0.642 0.033 3.357 C4C W59 10 W59 C5C C5C C 0 1 N N N 42.075 0.045 123.788 -0.188 0.090 1.897 C5C W59 11 W59 C6C C6C C 0 1 N N N 40.871 0.672 123.132 -1.405 -0.033 0.979 C6C W59 12 W59 C7C C7C C 0 1 N N N 40.646 2.115 123.505 -0.951 0.023 -0.480 C7C W59 13 W59 O1B O1B O 0 1 N N N 39.635 2.132 124.537 -2.088 -0.092 -1.338 O1B W59 14 W59 C1B C1B C 0 1 Y N N 38.982 3.277 124.911 -1.626 -0.035 -2.613 C1B W59 15 W59 C2B C2B C 0 1 Y N N 38.756 3.649 126.217 -2.515 -0.124 -3.677 C2B W59 16 W59 C3B C3B C 0 1 Y N N 38.075 4.819 126.483 -2.049 -0.067 -4.972 C3B W59 17 W59 C4B C4B C 0 1 Y N N 37.630 5.638 125.460 -0.682 0.079 -5.215 C4B W59 18 W59 C5B C5B C 0 1 Y N N 37.857 5.238 124.136 0.208 0.161 -4.143 C5B W59 19 W59 C6B C6B C 0 1 Y N N 38.532 4.077 123.872 -0.265 0.109 -2.850 C6B W59 20 W59 C2A C2A C 0 1 N N N 36.861 6.850 125.721 -0.178 0.141 -6.603 C2A W59 21 W59 N3A N3A N 0 1 N N N 36.444 7.354 126.990 1.078 0.277 -6.896 N3A W59 22 W59 C4A C4A C 0 1 N N S 35.679 8.479 126.907 1.216 0.291 -8.365 C4A W59 23 W59 CM1 CM1 C 0 1 N N N 35.902 9.886 127.361 2.348 -0.634 -8.816 CM1 W59 24 W59 CM2 CM2 C 0 1 N N N 37.322 10.345 127.146 3.682 -0.105 -8.284 CM2 W59 25 W59 C5A C5A C 0 1 N N N 35.639 8.612 125.399 -0.158 -0.252 -8.824 C5A W59 26 W59 O1A O1A O 0 1 N N N 36.342 7.608 124.769 -0.983 0.062 -7.683 O1A W59 27 W59 H311 1H31 H 0 0 N N N 50.524 -5.292 123.061 -1.034 -1.546 11.331 H311 W59 28 W59 H312 2H31 H 0 0 N N N 49.592 -6.566 122.172 0.643 -2.140 11.358 H312 W59 29 W59 H313 3H31 H 0 0 N N N 50.267 -5.261 121.267 0.213 -0.647 12.227 H313 W59 30 W59 H4 H4 H 0 1 N N N 48.482 -3.485 124.151 0.953 -1.966 8.580 H4 W59 31 W59 H1C1 1H1C H 0 0 N N N 45.600 -2.683 124.429 2.028 -0.595 6.455 H1C1 W59 32 W59 H1C2 2H1C H 0 0 N N N 45.999 -1.542 123.232 1.840 1.174 6.465 H1C2 W59 33 W59 H2C1 1H2C H 0 0 N N N 44.475 -3.365 121.664 -0.568 0.921 5.933 H2C1 W59 34 W59 H2C2 2H2C H 0 0 N N N 43.760 -3.631 123.181 -0.380 -0.848 5.923 H2C2 W59 35 W59 H3C1 1H3C H 0 0 N N N 44.228 -0.698 122.614 1.265 -0.662 4.077 H3C1 W59 36 W59 H3C2 2H3C H 0 0 N N N 43.244 -1.457 121.425 1.076 1.107 4.087 H3C2 W59 37 W59 H4C1 1H4C H 0 0 N N N 41.449 -1.824 122.875 -1.331 0.854 3.555 H4C1 W59 38 W59 H4C2 2H4C H 0 0 N N N 42.426 -2.045 124.261 -1.143 -0.915 3.545 H4C2 W59 39 W59 H5C1 1H5C H 0 0 N N N 41.990 0.111 124.897 0.501 -0.729 1.699 H5C1 W59 40 W59 H5C2 2H5C H 0 0 N N N 42.978 0.678 123.626 0.313 1.040 1.709 H5C2 W59 41 W59 H6C1 1H6C H 0 0 N N N 40.927 0.559 122.024 -2.095 0.787 1.177 H6C1 W59 42 W59 H6C2 2H6C H 0 0 N N N 39.956 0.068 123.337 -1.907 -0.982 1.167 H6C2 W59 43 W59 H7C1 1H7C H 0 0 N N N 41.582 2.642 123.800 -0.261 -0.797 -0.678 H7C1 W59 44 W59 H7C2 2H7C H 0 0 N N N 40.390 2.758 122.631 -0.450 0.972 -0.668 H7C2 W59 45 W59 H2B H2B H 0 1 N N N 39.117 3.014 127.043 -3.572 -0.237 -3.488 H2B W59 46 W59 H3B H3B H 0 1 N N N 37.883 5.104 127.531 -2.740 -0.135 -5.799 H3B W59 47 W59 H5B H5B H 0 1 N N N 37.498 5.846 123.288 1.266 0.274 -4.327 H5B W59 48 W59 H6B H6B H 0 1 N N N 38.713 3.786 122.823 0.422 0.178 -2.021 H6B W59 49 W59 H4A H4A H 0 1 N N N 34.878 8.240 127.645 1.375 1.305 -8.731 H4A W59 50 W59 HM11 1HM1 H 0 0 N N N 35.177 10.582 126.877 2.379 -0.665 -9.906 HM11 W59 51 W59 HM12 2HM1 H 0 0 N N N 35.594 10.017 128.424 2.174 -1.637 -8.428 HM12 W59 52 W59 HM21 1HM2 H 0 0 N N N 37.488 11.394 127.484 4.488 -0.764 -8.605 HM21 W59 53 W59 HM22 2HM2 H 0 0 N N N 38.046 9.648 127.629 3.856 0.897 -8.672 HM22 W59 54 W59 HM23 3HM2 H 0 0 N N N 37.629 10.213 126.082 3.651 -0.073 -7.195 HM23 W59 55 W59 H5A1 1H5A H 0 0 N N N 34.589 8.664 125.026 -0.507 0.267 -9.716 H5A1 W59 56 W59 H5A2 2H5A H 0 0 N N N 35.993 9.617 125.073 -0.117 -1.329 -8.991 H5A2 W59 57 # # 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 W59 O1 N2 SING Y N 1 W59 O1 C5 SING Y N 2 W59 N2 C3 DOUB Y N 3 W59 C3 C31 SING N N 4 W59 C3 C4 SING Y N 5 W59 C31 H311 SING N N 6 W59 C31 H312 SING N N 7 W59 C31 H313 SING N N 8 W59 C4 C5 DOUB Y N 9 W59 C4 H4 SING N N 10 W59 C5 C1C SING N N 11 W59 C1C C2C SING N N 12 W59 C1C H1C1 SING N N 13 W59 C1C H1C2 SING N N 14 W59 C2C C3C SING N N 15 W59 C2C H2C1 SING N N 16 W59 C2C H2C2 SING N N 17 W59 C3C C4C SING N N 18 W59 C3C H3C1 SING N N 19 W59 C3C H3C2 SING N N 20 W59 C4C C5C SING N N 21 W59 C4C H4C1 SING N N 22 W59 C4C H4C2 SING N N 23 W59 C5C C6C SING N N 24 W59 C5C H5C1 SING N N 25 W59 C5C H5C2 SING N N 26 W59 C6C C7C SING N N 27 W59 C6C H6C1 SING N N 28 W59 C6C H6C2 SING N N 29 W59 C7C O1B SING N N 30 W59 C7C H7C1 SING N N 31 W59 C7C H7C2 SING N N 32 W59 O1B C1B SING N N 33 W59 C1B C2B DOUB Y N 34 W59 C1B C6B SING Y N 35 W59 C2B C3B SING Y N 36 W59 C2B H2B SING N N 37 W59 C3B C4B DOUB Y N 38 W59 C3B H3B SING N N 39 W59 C4B C5B SING Y N 40 W59 C4B C2A SING N N 41 W59 C5B C6B DOUB Y N 42 W59 C5B H5B SING N N 43 W59 C6B H6B SING N N 44 W59 C2A N3A DOUB N N 45 W59 C2A O1A SING N N 46 W59 N3A C4A SING N N 47 W59 C4A CM1 SING N N 48 W59 C4A C5A SING N N 49 W59 C4A H4A SING N N 50 W59 CM1 CM2 SING N N 51 W59 CM1 HM11 SING N N 52 W59 CM1 HM12 SING N N 53 W59 CM2 HM21 SING N N 54 W59 CM2 HM22 SING N N 55 W59 CM2 HM23 SING N N 56 W59 C5A O1A SING N N 57 W59 C5A H5A1 SING N N 58 W59 C5A H5A2 SING N N 59 # # 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 W59 SMILES ACDLabs 10.04 "N1=C(OCC1CC)c3ccc(OCCCCCCCc2onc(c2)C)cc3" W59 SMILES_CANONICAL CACTVS 3.341 "CC[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2" W59 SMILES CACTVS 3.341 "CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2" W59 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)C" W59 SMILES "OpenEye OEToolkits" 1.5.0 "CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)C" W59 InChI InChI 1.03 "InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1" W59 InChIKey InChI 1.03 PZDSRPCFNWOUFP-IBGZPJMESA-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 W59 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole" W59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[7-[4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-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 W59 "Create component" 1999-07-08 RCSB W59 "Modify descriptor" 2011-06-04 RCSB W59 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W59 _pdbx_chem_comp_synonyms.name "COMPOUND III(S)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##