data_W43 # _chem_comp.id W43 _chem_comp.name "5-(7-(6-CHLORO-4-(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 H27 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND II(R/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 390.904 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W43 _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 2RM2 _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 W43 O1 O1 O 0 1 Y N N 46.477 -4.270 121.504 -0.607 1.228 -8.921 O1 W43 1 W43 N2 N2 N 0 1 Y N N 47.599 -5.076 121.173 -0.167 0.944 -10.011 N2 W43 2 W43 C3 C3 C 0 1 Y N N 48.466 -4.880 122.108 -0.076 -0.343 -10.171 C3 W43 3 W43 C31 C31 C 0 1 N N N 49.777 -5.586 122.065 0.425 -1.068 -11.393 C31 W43 4 W43 C4 C4 C 0 1 Y N N 47.984 -3.975 123.063 -0.537 -0.928 -8.969 C4 W43 5 W43 C5 C5 C 0 1 Y N N 46.756 -3.623 122.656 -0.872 0.132 -8.197 C5 W43 6 W43 C1C C1C C 0 1 N N N 45.701 -2.722 123.179 -1.428 0.089 -6.797 C1C W43 7 W43 C2C C2C C 0 1 N N N 44.652 -2.354 122.141 -0.277 0.102 -5.790 C2C W43 8 W43 C3C C3C C 0 1 N N N 43.737 -1.222 122.594 -0.841 0.058 -4.369 C3C W43 9 W43 C4C C4C C 0 1 N N N 42.810 -1.558 123.731 0.310 0.072 -3.362 C4C W43 10 W43 C5C C5C C 0 1 N N N 42.004 -0.366 124.252 -0.254 0.028 -1.940 C5C W43 11 W43 C6C C6C C 0 1 N N N 40.851 0.035 123.342 0.897 0.042 -0.933 C6C W43 12 W43 C7C C7C C 0 1 N N N 40.620 1.538 123.222 0.333 -0.001 0.487 C7C W43 13 W43 O1B O1B O 0 1 N N N 39.947 1.993 124.442 1.409 0.011 1.427 O1B W43 14 W43 C1B C1B C 0 1 Y N N 39.266 3.225 124.512 0.849 -0.029 2.664 C1B W43 15 W43 C2B C2B C 0 1 Y N N 38.730 3.967 123.435 -0.532 -0.071 2.799 C2B W43 16 W43 C3B C3B C 0 1 Y N N 38.027 5.142 123.662 -1.103 -0.112 4.052 C3B W43 17 W43 C4B C4B C 0 1 Y N N 37.846 5.630 124.946 -0.291 -0.111 5.188 C4B W43 18 W43 C5B C5B C 0 1 Y N N 38.411 4.928 126.013 1.096 -0.062 5.050 C5B W43 19 W43 C6B C6B C 0 1 Y N N 39.108 3.756 125.798 1.661 -0.027 3.793 C6B W43 20 W43 CL1 CL1 CL 0 0 N N N 39.753 2.938 127.162 3.388 0.027 3.619 CL1 W43 21 W43 C2A C2A C 0 1 N N N 37.043 6.833 125.202 -0.901 -0.155 6.534 C2A W43 22 W43 N3A N3A N 0 1 N N N 36.733 7.388 126.489 -0.203 -0.156 7.628 N3A W43 23 W43 C4A C4A C 0 1 N N S 35.955 8.503 126.411 -1.132 -0.215 8.773 C4A W43 24 W43 CM1 CM1 C 0 1 N N N 36.098 9.915 126.833 -1.274 1.157 9.434 CM1 W43 25 W43 C5A C5A C 0 1 N N N 35.821 8.580 124.902 -2.456 -0.640 8.093 C5A W43 26 W43 O1A O1A O 0 1 N N N 36.498 7.553 124.275 -2.234 -0.199 6.738 O1A W43 27 W43 H311 1H31 H 0 0 N N N 50.526 -5.416 122.873 1.501 -1.223 -11.307 H311 W43 28 W43 H312 2H31 H 0 0 N N N 49.585 -6.681 121.984 -0.074 -2.033 -11.475 H312 W43 29 W43 H313 3H31 H 0 0 N N N 50.261 -5.372 121.083 0.213 -0.473 -12.282 H313 W43 30 W43 H4 H4 H 0 1 N N N 48.483 -3.605 123.974 -0.610 -1.978 -8.726 H4 W43 31 W43 H1C1 1H1C H 0 0 N N N 45.222 -3.158 124.087 -2.014 -0.820 -6.666 H1C1 W43 32 W43 H1C2 2H1C H 0 0 N N N 46.150 -1.806 123.628 -2.066 0.958 -6.632 H1C2 W43 33 W43 H2C1 1H2C H 0 0 N N N 45.128 -2.113 121.162 0.308 1.012 -5.920 H2C1 W43 34 W43 H2C2 2H2C H 0 0 N N N 44.058 -3.248 121.840 0.360 -0.766 -5.955 H2C2 W43 35 W43 H3C1 1H3C H 0 0 N N N 44.341 -0.319 122.847 -1.427 -0.851 -4.238 H3C1 W43 36 W43 H3C2 2H3C H 0 0 N N N 43.153 -0.831 121.727 -1.478 0.927 -4.204 H3C2 W43 37 W43 H4C1 1H4C H 0 0 N N N 42.130 -2.395 123.447 0.896 0.982 -3.492 H4C1 W43 38 W43 H4C2 2H4C H 0 0 N N N 43.371 -2.043 124.562 0.947 -0.796 -3.527 H4C2 W43 39 W43 H5C1 1H5C H 0 0 N N N 41.639 -0.559 125.287 -0.839 -0.881 -1.810 H5C1 W43 40 W43 H5C2 2H5C H 0 0 N N N 42.671 0.505 124.449 -0.891 0.897 -1.775 H5C2 W43 41 W43 H6C1 1H6C H 0 0 N N N 40.982 -0.416 122.331 1.483 0.952 -1.064 H6C1 W43 42 W43 H6C2 2H6C H 0 0 N N N 39.912 -0.475 123.661 1.534 -0.826 -1.098 H6C2 W43 43 W43 H7C1 1H7C H 0 0 N N N 41.558 2.102 123.011 -0.252 -0.911 0.617 H7C1 W43 44 W43 H7C2 2H7C H 0 0 N N N 40.066 1.816 122.295 -0.303 0.867 0.652 H7C2 W43 45 W43 H2B H2B H 0 1 N N N 38.863 3.621 122.395 -1.159 -0.072 1.920 H2B W43 46 W43 H3B H3B H 0 1 N N N 37.605 5.697 122.807 -2.177 -0.146 4.155 H3B W43 47 W43 H5B H5B H 0 1 N N N 38.304 5.305 127.043 1.727 -0.060 5.927 H5B W43 48 W43 H4A H4A H 0 1 N N N 35.230 8.271 127.226 -0.810 -0.962 9.498 H4A W43 49 W43 HM11 1HM1 H 0 0 N N N 35.461 10.827 126.769 -0.315 1.456 9.859 HM11 W43 50 W43 HM12 2HM1 H 0 0 N N N 36.329 9.837 127.920 -1.584 1.889 8.688 HM12 W43 51 W43 HM13 3HM1 H 0 0 N N N 37.053 10.232 126.353 -2.022 1.104 10.225 HM13 W43 52 W43 H5A1 1H5A H 0 0 N N N 34.750 8.611 124.590 -2.589 -1.721 8.136 H5A1 W43 53 W43 H5A2 2H5A H 0 0 N N N 36.144 9.574 124.515 -3.308 -0.125 8.538 H5A2 W43 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 W43 O1 N2 SING Y N 1 W43 O1 C5 SING Y N 2 W43 N2 C3 DOUB Y N 3 W43 C3 C31 SING N N 4 W43 C3 C4 SING Y N 5 W43 C31 H311 SING N N 6 W43 C31 H312 SING N N 7 W43 C31 H313 SING N N 8 W43 C4 C5 DOUB Y N 9 W43 C4 H4 SING N N 10 W43 C5 C1C SING N N 11 W43 C1C C2C SING N N 12 W43 C1C H1C1 SING N N 13 W43 C1C H1C2 SING N N 14 W43 C2C C3C SING N N 15 W43 C2C H2C1 SING N N 16 W43 C2C H2C2 SING N N 17 W43 C3C C4C SING N N 18 W43 C3C H3C1 SING N N 19 W43 C3C H3C2 SING N N 20 W43 C4C C5C SING N N 21 W43 C4C H4C1 SING N N 22 W43 C4C H4C2 SING N N 23 W43 C5C C6C SING N N 24 W43 C5C H5C1 SING N N 25 W43 C5C H5C2 SING N N 26 W43 C6C C7C SING N N 27 W43 C6C H6C1 SING N N 28 W43 C6C H6C2 SING N N 29 W43 C7C O1B SING N N 30 W43 C7C H7C1 SING N N 31 W43 C7C H7C2 SING N N 32 W43 O1B C1B SING N N 33 W43 C1B C2B DOUB Y N 34 W43 C1B C6B SING Y N 35 W43 C2B C3B SING Y N 36 W43 C2B H2B SING N N 37 W43 C3B C4B DOUB Y N 38 W43 C3B H3B SING N N 39 W43 C4B C5B SING Y N 40 W43 C4B C2A SING N N 41 W43 C5B C6B DOUB Y N 42 W43 C5B H5B SING N N 43 W43 C6B CL1 SING N N 44 W43 C2A N3A DOUB N N 45 W43 C2A O1A SING N N 46 W43 N3A C4A SING N N 47 W43 C4A CM1 SING N N 48 W43 C4A C5A SING N N 49 W43 C4A H4A SING N N 50 W43 CM1 HM11 SING N N 51 W43 CM1 HM12 SING N N 52 W43 CM1 HM13 SING N N 53 W43 C5A O1A SING N N 54 W43 C5A H5A1 SING N N 55 W43 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 W43 SMILES ACDLabs 10.04 "Clc3cc(C1=NC(C)CO1)ccc3OCCCCCCCc2onc(c2)C" W43 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2" W43 SMILES CACTVS 3.341 "C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2" W43 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=N[C@H](CO3)C" W43 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=NC(CO3)C" W43 InChI InChI 1.03 "InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1" W43 InChIKey InChI 1.03 WOJFAPUTPSWFLJ-INIZCTEOSA-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 W43 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole" W43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[7-[2-chloro-4-[(4S)-4-methyl-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 W43 "Create component" 1999-07-08 RCSB W43 "Modify descriptor" 2011-06-04 RCSB W43 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W43 _pdbx_chem_comp_synonyms.name "COMPOUND II(R/S)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##