data_W84 # _chem_comp.id W84 _chem_comp.name "5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "WIN I(S); WIN 52084 (S)" _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 356.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W84 _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 "1RUH,2RS1,1RUI" _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 W84 O1 O1 O 0 1 Y N N 46.541 -4.140 121.733 0.415 -1.220 -8.557 O1 W84 1 W84 N2 N2 N 0 1 Y N N 47.671 -4.938 121.425 0.061 -0.867 -9.658 N2 W84 2 W84 C3 C3 C 0 1 Y N N 48.521 -4.728 122.372 0.147 0.424 -9.797 C3 W84 3 W84 C31 C31 C 0 1 N N N 49.834 -5.425 122.350 -0.204 1.225 -11.024 C31 W84 4 W84 C4 C4 C 0 1 Y N N 48.019 -3.821 123.315 0.630 0.927 -8.567 C4 W84 5 W84 C5 C5 C 0 1 Y N N 46.799 -3.484 122.883 0.792 -0.178 -7.802 C5 W84 6 W84 C1C C1C C 0 1 N N N 45.728 -2.596 123.367 1.290 -0.227 -6.381 C1C W84 7 W84 C2C C2C C 0 1 N N N 44.475 -2.666 122.522 0.106 -0.102 -5.421 C2C W84 8 W84 C3C C3C C 0 1 N N N 43.645 -1.404 122.618 0.612 -0.152 -3.978 C3C W84 9 W84 C4C C4C C 0 1 N N N 42.464 -1.496 123.535 -0.572 -0.027 -3.017 C4C W84 10 W84 C5C C5C C 0 1 N N N 41.935 -0.144 123.996 -0.065 -0.077 -1.574 C5C W84 11 W84 C6C C6C C 0 1 N N N 40.665 0.257 123.268 -1.250 0.047 -0.614 C6C W84 12 W84 C7C C7C C 0 1 N N N 40.397 1.739 123.230 -0.744 -0.001 0.829 C7C W84 13 W84 O1B O1B O 0 1 N N N 40.152 2.135 124.588 -1.850 0.114 1.726 O1B W84 14 W84 C1B C1B C 0 1 Y N N 39.372 3.226 124.900 -1.342 0.064 2.984 C1B W84 15 W84 C2B C2B C 0 1 Y N N 39.053 3.609 126.203 -2.192 0.155 4.079 C2B W84 16 W84 C3B C3B C 0 1 Y N N 38.284 4.732 126.420 -1.680 0.104 5.357 C3B W84 17 W84 C4B C4B C 0 1 Y N N 37.814 5.491 125.361 -0.305 -0.037 5.551 C4B W84 18 W84 C5B C5B C 0 1 Y N N 38.108 5.089 124.049 0.546 -0.121 4.448 C5B W84 19 W84 C6B C6B C 0 1 Y N N 38.882 3.967 123.823 0.026 -0.076 3.173 C6B W84 20 W84 C2A C2A C 0 1 N N N 37.084 6.731 125.613 0.247 -0.092 6.921 C2A W84 21 W84 N3A N3A N 0 1 N N N 36.623 7.182 126.885 1.515 -0.223 7.168 N3A W84 22 W84 C4A C4A C 0 1 N N S 36.019 8.390 126.830 1.703 -0.250 8.632 C4A W84 23 W84 CM1 CM1 C 0 1 N N N 36.312 9.704 127.450 2.234 1.092 9.139 CM1 W84 24 W84 C5A C5A C 0 1 N N N 36.138 8.634 125.332 0.261 -0.501 9.138 C5A W84 25 W84 O1A O1A O 0 1 N N N 36.776 7.589 124.698 -0.518 -0.011 8.029 O1A W84 26 W84 H311 1H31 H 0 0 N N N 50.568 -5.243 123.168 -1.253 1.519 -10.978 H311 W84 27 W84 H312 2H31 H 0 0 N N N 49.651 -6.522 122.273 0.420 2.116 -11.068 H312 W84 28 W84 H313 3H31 H 0 0 N N N 50.330 -5.214 121.374 -0.036 0.619 -11.915 H313 W84 29 W84 H4 H4 H 0 1 N N N 48.498 -3.440 124.232 0.830 1.954 -8.302 H4 W84 30 W84 H1C1 1H1C H 0 0 N N N 45.497 -2.798 124.438 1.984 0.595 -6.211 H1C1 W84 31 W84 H1C2 2H1C H 0 0 N N N 46.091 -1.545 123.454 1.800 -1.174 -6.207 H1C2 W84 32 W84 H2C1 1H2C H 0 0 N N N 44.718 -2.907 121.461 -0.587 -0.925 -5.591 H2C1 W84 33 W84 H2C2 2H2C H 0 0 N N N 43.868 -3.566 122.775 -0.404 0.844 -5.594 H2C2 W84 34 W84 H3C1 1H3C H 0 0 N N N 44.288 -0.539 122.903 1.306 0.670 -3.807 H3C1 W84 35 W84 H3C2 2H3C H 0 0 N N N 43.320 -1.077 121.602 1.122 -1.099 -3.804 H3C2 W84 36 W84 H4C1 1H4C H 0 0 N N N 41.649 -2.097 123.067 -1.266 -0.850 -3.187 H4C1 W84 37 W84 H4C2 2H4C H 0 0 N N N 42.697 -2.145 124.410 -1.082 0.919 -3.191 H4C2 W84 38 W84 H5C1 1H5C H 0 0 N N N 41.788 -0.124 125.101 0.628 0.746 -1.404 H5C1 W84 39 W84 H5C2 2H5C H 0 0 N N N 42.716 0.645 123.906 0.444 -1.024 -1.400 H5C2 W84 40 W84 H6C1 1H6C H 0 0 N N N 40.664 -0.161 122.234 -1.944 -0.775 -0.784 H6C1 W84 41 W84 H6C2 2H6C H 0 0 N N N 39.788 -0.282 123.696 -1.760 0.995 -0.787 H6C2 W84 42 W84 H7C1 1H7C H 0 0 N N N 41.207 2.324 122.736 -0.050 0.821 0.999 H7C1 W84 43 W84 H7C2 2H7C H 0 0 N N N 39.577 2.024 122.529 -0.233 -0.949 1.002 H7C2 W84 44 W84 H2B H2B H 0 1 N N N 39.410 3.021 127.065 -3.256 0.264 3.928 H2B W84 45 W84 H3B H3B H 0 1 N N N 38.041 5.027 127.454 -2.342 0.174 6.207 H3B W84 46 W84 H5B H5B H 0 1 N N N 37.726 5.660 123.186 1.611 -0.231 4.595 H5B W84 47 W84 H6B H6B H 0 1 N N N 39.107 3.664 122.786 0.685 -0.146 2.320 H6B W84 48 W84 H4A H4A H 0 1 N N N 35.129 8.201 127.475 2.366 -1.064 8.924 H4A W84 49 W84 HM11 1HM1 H 0 0 N N N 35.813 10.700 127.404 3.227 1.269 8.727 HM11 W84 50 W84 HM12 2HM1 H 0 0 N N N 36.367 9.480 128.540 1.562 1.891 8.825 HM12 W84 51 W84 HM13 3HM1 H 0 0 N N N 37.364 9.915 127.148 2.290 1.072 10.228 HM13 W84 52 W84 H5A1 1H5A H 0 0 N N N 35.143 8.843 124.872 0.084 -1.564 9.303 H5A1 W84 53 W84 H5A2 2H5A H 0 0 N N N 36.636 9.607 125.115 0.059 0.072 10.043 H5A2 W84 54 # # 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 W84 O1 N2 SING Y N 1 W84 O1 C5 SING Y N 2 W84 N2 C3 DOUB Y N 3 W84 C3 C31 SING N N 4 W84 C3 C4 SING Y N 5 W84 C31 H311 SING N N 6 W84 C31 H312 SING N N 7 W84 C31 H313 SING N N 8 W84 C4 C5 DOUB Y N 9 W84 C4 H4 SING N N 10 W84 C5 C1C SING N N 11 W84 C1C C2C SING N N 12 W84 C1C H1C1 SING N N 13 W84 C1C H1C2 SING N N 14 W84 C2C C3C SING N N 15 W84 C2C H2C1 SING N N 16 W84 C2C H2C2 SING N N 17 W84 C3C C4C SING N N 18 W84 C3C H3C1 SING N N 19 W84 C3C H3C2 SING N N 20 W84 C4C C5C SING N N 21 W84 C4C H4C1 SING N N 22 W84 C4C H4C2 SING N N 23 W84 C5C C6C SING N N 24 W84 C5C H5C1 SING N N 25 W84 C5C H5C2 SING N N 26 W84 C6C C7C SING N N 27 W84 C6C H6C1 SING N N 28 W84 C6C H6C2 SING N N 29 W84 C7C O1B SING N N 30 W84 C7C H7C1 SING N N 31 W84 C7C H7C2 SING N N 32 W84 O1B C1B SING N N 33 W84 C1B C2B DOUB Y N 34 W84 C1B C6B SING Y N 35 W84 C2B C3B SING Y N 36 W84 C2B H2B SING N N 37 W84 C3B C4B DOUB Y N 38 W84 C3B H3B SING N N 39 W84 C4B C5B SING Y N 40 W84 C4B C2A SING N N 41 W84 C5B C6B DOUB Y N 42 W84 C5B H5B SING N N 43 W84 C6B H6B SING N N 44 W84 C2A N3A DOUB N N 45 W84 C2A O1A SING N N 46 W84 N3A C4A SING N N 47 W84 C4A CM1 SING N N 48 W84 C4A C5A SING N N 49 W84 C4A H4A SING N N 50 W84 CM1 HM11 SING N N 51 W84 CM1 HM12 SING N N 52 W84 CM1 HM13 SING N N 53 W84 C5A O1A SING N N 54 W84 C5A H5A1 SING N N 55 W84 C5A H5A2 SING N N 56 # # 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 W84 SMILES ACDLabs 10.04 "N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3" W84 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2" W84 SMILES CACTVS 3.341 "C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2" W84 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@H](CO3)C" W84 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO3)C" W84 InChI InChI 1.03 "InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m0/s1" W84 InChIKey InChI 1.03 NEAZMARKCJKUMF-KRWDZBQOSA-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 W84 "SYSTEMATIC NAME" ACDLabs 10.04 "3-methyl-5-(7-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole" W84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methyl-5-[7-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-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 W84 "Create component" 1999-07-08 RCSB W84 "Modify descriptor" 2011-06-04 RCSB W84 "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 W84 "WIN I(S)" ? ? 2 W84 "WIN 52084 (S)" ? ? ##