data_W8R # _chem_comp.id W8R _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 "COMPOUND I(R)" _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 356.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W8R _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 2RR1 _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 W8R O1 O1 O 0 1 Y N N 46.610 -4.186 121.738 0.720 1.165 8.525 O1 W8R 1 W8R N2 N2 N 0 1 Y N N 47.750 -4.981 121.440 0.303 0.926 9.635 N2 W8R 2 W8R C3 C3 C 0 1 Y N N 48.595 -4.761 122.390 0.085 -0.345 9.802 C3 W8R 3 W8R C31 C31 C 0 1 N N N 49.917 -5.448 122.385 -0.434 -1.016 11.047 C31 W8R 4 W8R C4 C4 C 0 1 Y N N 48.081 -3.854 123.322 0.426 -0.972 8.582 C4 W8R 5 W8R C5 C5 C 0 1 Y N N 46.857 -3.522 122.888 0.836 0.048 7.792 C5 W8R 6 W8R C1C C1C C 0 1 N N N 45.788 -2.631 123.395 1.320 -0.049 6.368 C1C W8R 7 W8R C2C C2C C 0 1 N N N 44.658 -2.404 122.407 0.131 0.087 5.415 C2C W8R 8 W8R C3C C3C C 0 1 N N N 43.778 -1.222 122.789 0.623 -0.012 3.969 C3C W8R 9 W8R C4C C4C C 0 1 N N N 42.520 -1.575 123.526 -0.565 0.124 3.016 C4C W8R 10 W8R C5C C5C C 0 1 N N N 41.810 -0.382 124.146 -0.073 0.024 1.570 C5C W8R 11 W8R C6C C6C C 0 1 N N N 40.852 0.297 123.196 -1.262 0.161 0.617 C6C W8R 12 W8R C7C C7C C 0 1 N N N 40.630 1.750 123.493 -0.770 0.061 -0.828 C7C W8R 13 W8R O1B O1B O 0 1 N N N 39.787 1.814 124.664 -1.881 0.189 -1.718 O1B W8R 14 W8R C1B C1B C 0 1 Y N N 39.162 2.990 124.988 -1.386 0.093 -2.979 C1B W8R 15 W8R C2B C2B C 0 1 Y N N 39.227 3.618 126.234 -2.243 0.182 -4.069 C2B W8R 16 W8R C3B C3B C 0 1 Y N N 38.580 4.817 126.426 -1.744 0.085 -5.349 C3B W8R 17 W8R C4B C4B C 0 1 Y N N 37.853 5.405 125.400 -0.375 -0.103 -5.551 C4B W8R 18 W8R C5B C5B C 0 1 Y N N 37.762 4.749 124.164 0.481 -0.198 -4.453 C5B W8R 19 W8R C6B C6B C 0 1 Y N N 38.411 3.557 123.965 -0.023 -0.094 -3.176 C6B W8R 20 W8R C2A C2A C 0 1 N N N 37.234 6.715 125.587 0.163 -0.207 -6.924 C2A W8R 21 W8R N3A N3A N 0 1 N N N 37.405 7.568 126.723 1.423 -0.383 -7.178 N3A W8R 22 W8R C4A C4A C 0 1 N N R 36.727 8.740 126.611 1.600 -0.430 -8.643 C4A W8R 23 W8R CM1 CM1 C 0 1 N N N 35.675 9.427 127.389 2.769 0.454 -9.080 CM1 W8R 24 W8R C5A C5A C 0 1 N N N 36.093 8.504 125.252 0.254 0.141 -9.150 C5A W8R 25 W8R O1A O1A O 0 1 N N N 36.449 7.278 124.729 -0.610 -0.128 -8.027 O1A W8R 26 W8R H311 1H31 H 0 0 N N N 50.647 -5.257 123.205 -1.523 -1.056 11.011 H311 W8R 27 W8R H312 2H31 H 0 0 N N N 49.742 -6.547 122.315 -0.035 -2.028 11.108 H312 W8R 28 W8R H313 3H31 H 0 0 N N N 50.418 -5.239 121.411 -0.121 -0.448 11.923 H313 W8R 29 W8R H4 H4 H 0 1 N N N 48.557 -3.468 124.238 0.377 -2.023 8.338 H4 W8R 30 W8R H1C1 1H1C H 0 0 N N N 45.390 -3.008 124.366 1.800 -1.015 6.214 H1C1 W8R 31 W8R H1C2 2H1C H 0 0 N N N 46.215 -1.658 123.732 2.037 0.747 6.172 H1C2 W8R 32 W8R H2C1 1H2C H 0 0 N N N 45.049 -2.293 121.368 -0.348 1.053 5.569 H2C1 W8R 33 W8R H2C2 2H2C H 0 0 N N N 44.050 -3.329 122.272 -0.584 -0.710 5.611 H2C2 W8R 34 W8R H3C1 1H3C H 0 0 N N N 44.368 -0.476 123.371 1.103 -0.978 3.815 H3C1 W8R 35 W8R H3C2 2H3C H 0 0 N N N 43.535 -0.615 121.885 1.340 0.784 3.773 H3C2 W8R 36 W8R H4C1 1H4C H 0 0 N N N 41.825 -2.143 122.864 -1.045 1.090 3.170 H4C1 W8R 37 W8R H4C2 2H4C H 0 0 N N N 42.724 -2.353 124.297 -1.281 -0.673 3.212 H4C2 W8R 38 W8R H5C1 1H5C H 0 0 N N N 41.293 -0.673 125.090 0.406 -0.941 1.416 H5C1 W8R 39 W8R H5C2 2H5C H 0 0 N N N 42.545 0.348 124.557 0.643 0.821 1.374 H5C2 W8R 40 W8R H6C1 1H6C H 0 0 N N N 41.182 0.158 122.140 -1.742 1.127 0.771 H6C1 W8R 41 W8R H6C2 2H6C H 0 0 N N N 39.880 -0.249 123.161 -1.979 -0.636 0.813 H6C2 W8R 42 W8R H7C1 1H7C H 0 0 N N N 41.578 2.325 123.602 -0.290 -0.904 -0.982 H7C1 W8R 43 W8R H7C2 2H7C H 0 0 N N N 40.220 2.317 122.625 -0.054 0.858 -1.024 H7C2 W8R 44 W8R H2B H2B H 0 1 N N N 39.790 3.166 127.067 -3.301 0.328 -3.912 H2B W8R 45 W8R H3B H3B H 0 1 N N N 38.644 5.310 127.410 -2.411 0.155 -6.196 H3B W8R 46 W8R H5B H5B H 0 1 N N N 37.171 5.176 123.336 1.540 -0.344 -4.606 H5B W8R 47 W8R H6B H6B H 0 1 N N N 38.329 3.056 122.985 0.639 -0.163 -2.326 H6B W8R 48 W8R H4A H4A H 0 1 N N N 37.520 9.436 126.971 1.741 -1.455 -8.985 H4A W8R 49 W8R HM11 1HM1 H 0 0 N N N 35.118 10.388 127.297 3.698 0.060 -8.668 HM11 W8R 50 W8R HM12 2HM1 H 0 0 N N N 34.862 8.665 127.450 2.830 0.464 -10.169 HM12 W8R 51 W8R HM13 3HM1 H 0 0 N N N 36.107 9.477 128.415 2.612 1.470 -8.717 HM13 W8R 52 W8R H5A1 1H5A H 0 0 N N N 34.985 8.621 125.294 0.329 1.212 -9.336 H5A1 W8R 53 W8R H5A2 2H5A H 0 0 N N N 36.329 9.332 124.543 -0.084 -0.386 -10.041 H5A2 W8R 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 W8R O1 N2 SING Y N 1 W8R O1 C5 SING Y N 2 W8R N2 C3 DOUB Y N 3 W8R C3 C31 SING N N 4 W8R C3 C4 SING Y N 5 W8R C31 H311 SING N N 6 W8R C31 H312 SING N N 7 W8R C31 H313 SING N N 8 W8R C4 C5 DOUB Y N 9 W8R C4 H4 SING N N 10 W8R C5 C1C SING N N 11 W8R C1C C2C SING N N 12 W8R C1C H1C1 SING N N 13 W8R C1C H1C2 SING N N 14 W8R C2C C3C SING N N 15 W8R C2C H2C1 SING N N 16 W8R C2C H2C2 SING N N 17 W8R C3C C4C SING N N 18 W8R C3C H3C1 SING N N 19 W8R C3C H3C2 SING N N 20 W8R C4C C5C SING N N 21 W8R C4C H4C1 SING N N 22 W8R C4C H4C2 SING N N 23 W8R C5C C6C SING N N 24 W8R C5C H5C1 SING N N 25 W8R C5C H5C2 SING N N 26 W8R C6C C7C SING N N 27 W8R C6C H6C1 SING N N 28 W8R C6C H6C2 SING N N 29 W8R C7C O1B SING N N 30 W8R C7C H7C1 SING N N 31 W8R C7C H7C2 SING N N 32 W8R O1B C1B SING N N 33 W8R C1B C2B DOUB Y N 34 W8R C1B C6B SING Y N 35 W8R C2B C3B SING Y N 36 W8R C2B H2B SING N N 37 W8R C3B C4B DOUB Y N 38 W8R C3B H3B SING N N 39 W8R C4B C5B SING Y N 40 W8R C4B C2A SING N N 41 W8R C5B C6B DOUB Y N 42 W8R C5B H5B SING N N 43 W8R C6B H6B SING N N 44 W8R C2A N3A DOUB N N 45 W8R C2A O1A SING N N 46 W8R N3A C4A SING N N 47 W8R C4A CM1 SING N N 48 W8R C4A C5A SING N N 49 W8R C4A H4A SING N N 50 W8R CM1 HM11 SING N N 51 W8R CM1 HM12 SING N N 52 W8R CM1 HM13 SING N N 53 W8R C5A O1A SING N N 54 W8R C5A H5A1 SING N N 55 W8R 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 W8R SMILES ACDLabs 10.04 "N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3" W8R SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2" W8R SMILES CACTVS 3.341 "C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2" W8R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@@H](CO3)C" W8R SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO3)C" W8R 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-/m1/s1" W8R InChIKey InChI 1.03 NEAZMARKCJKUMF-QGZVFWFLSA-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 W8R "SYSTEMATIC NAME" ACDLabs 10.04 "3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole" W8R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methyl-5-[7-[4-[(4R)-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 W8R "Create component" 1999-07-08 RCSB W8R "Modify descriptor" 2011-06-04 RCSB W8R "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W8R _pdbx_chem_comp_synonyms.name "COMPOUND I(R)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##