data_W02 # _chem_comp.id W02 _chem_comp.name "2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms WIN68934 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-20 _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 327.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W02 _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 1QJX _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 W02 O1 O1 O 0 1 Y N N 130.034 -124.647 11.977 -1.341 0.425 5.925 O1 W02 1 W02 N2 N2 N 0 1 Y N N 128.926 -124.958 12.815 -1.053 0.207 7.079 N2 W02 2 W02 C3 C3 C 0 1 Y N N 128.324 -123.818 13.037 0.229 0.293 7.278 C3 W02 3 W02 CM3 CM3 C 0 1 N N N 127.114 -123.754 13.899 0.957 0.091 8.582 CM3 W02 4 W02 C4 C4 C 0 1 Y N N 128.972 -122.767 12.389 0.807 0.607 6.026 C4 W02 5 W02 C5 C5 C 0 1 Y N N 130.015 -123.318 11.751 -0.253 0.681 5.186 C5 W02 6 W02 C1C C1C C 0 1 N N N 130.971 -122.861 10.746 -0.216 0.990 3.711 C1C W02 7 W02 C2C C2C C 0 1 N N N 132.375 -122.974 11.284 -0.070 -0.311 2.921 C2C W02 8 W02 C3C C3C C 0 1 N N N 133.379 -122.488 10.268 -0.033 0.002 1.424 C3C W02 9 W02 O1B O1B O 0 1 N N N 133.816 -123.618 9.619 0.102 -1.213 0.686 O1B W02 10 W02 C1B C1B C 0 1 Y N N 134.775 -123.484 8.645 0.129 -0.873 -0.629 C1B W02 11 W02 C2B C2B C 0 1 Y N N 136.148 -123.653 8.963 1.340 -0.597 -1.249 C2B W02 12 W02 CM2 CM2 C 0 1 N N N 136.524 -124.034 10.382 2.623 -0.675 -0.463 CM2 W02 13 W02 C3B C3B C 0 1 Y N N 137.171 -123.466 7.999 1.368 -0.252 -2.585 C3B W02 14 W02 C4B C4B C 0 1 Y N N 136.814 -123.093 6.677 0.186 -0.181 -3.309 C4B W02 15 W02 C5B C5B C 0 1 Y N N 135.448 -122.923 6.332 -1.024 -0.457 -2.688 C5B W02 16 W02 C6B C6B C 0 1 Y N N 134.453 -123.122 7.300 -1.052 -0.807 -1.353 C6B W02 17 W02 CM6 CM6 C 0 1 N N N 133.009 -122.981 6.859 -2.366 -1.107 -0.680 CM6 W02 18 W02 N2A N2A N 0 1 Y N N 137.879 -122.845 5.666 0.214 0.169 -4.667 N2A W02 19 W02 N1A N1A N 0 1 Y N N 139.100 -123.228 5.881 1.261 0.449 -5.366 N1A W02 20 W02 N3A N3A N 0 1 Y N N 137.685 -122.233 4.480 -0.891 0.276 -5.526 N3A W02 21 W02 C4A C4A C 0 1 Y N N 138.917 -122.263 3.970 -0.408 0.629 -6.695 C4A W02 22 W02 CM4 CM4 C 0 1 N N N 139.348 -121.701 2.670 -1.205 0.874 -7.950 CM4 W02 23 W02 N5A N5A N 0 1 Y N N 139.790 -122.872 4.818 0.911 0.725 -6.572 N5A W02 24 W02 HM33 3HM3 H 0 0 N N N 126.600 -122.782 14.088 1.955 -0.300 8.385 HM33 W02 25 W02 HM32 2HM3 H 0 0 N N N 126.361 -124.472 13.497 0.404 -0.615 9.200 HM32 W02 26 W02 HM31 1HM3 H 0 0 N N N 127.363 -124.213 14.883 1.038 1.044 9.104 HM31 W02 27 W02 H4 H4 H 0 1 N N N 128.707 -121.696 12.382 1.851 0.755 5.793 H4 W02 28 W02 H1C2 2H1C H 0 0 N N N 130.849 -123.399 9.777 0.631 1.641 3.498 H1C2 W02 29 W02 H1C1 1H1C H 0 0 N N N 130.741 -121.830 10.388 -1.140 1.490 3.422 H1C1 W02 30 W02 H2C2 2H2C H 0 0 N N N 132.486 -122.445 12.259 -0.918 -0.962 3.135 H2C2 W02 31 W02 H2C1 1H2C H 0 0 N N N 132.603 -124.010 11.626 0.853 -0.811 3.211 H2C1 W02 32 W02 H3C2 2H3C H 0 0 N N N 132.981 -121.702 9.583 0.814 0.653 1.210 H3C2 W02 33 W02 H3C1 1H3C H 0 0 N N N 134.201 -121.875 10.706 -0.957 0.502 1.134 H3C1 W02 34 W02 HM23 3HM2 H 0 0 N N N 137.602 -124.166 10.631 2.426 -0.429 0.579 HM23 W02 35 W02 HM22 2HM2 H 0 0 N N N 136.078 -123.292 11.085 3.344 0.031 -0.874 HM22 W02 36 W02 HM21 1HM2 H 0 0 N N N 135.970 -124.959 10.666 3.028 -1.685 -0.528 HM21 W02 37 W02 H3B H3B H 0 1 N N N 138.229 -123.608 8.273 2.310 -0.037 -3.068 H3B W02 38 W02 H5B H5B H 0 1 N N N 135.158 -122.635 5.307 -1.945 -0.402 -3.251 H5B W02 39 W02 HM63 3HM6 H 0 0 N N N 132.757 -122.698 5.810 -3.157 -0.526 -1.152 HM63 W02 40 W02 HM62 2HM6 H 0 0 N N N 132.477 -123.931 7.100 -2.302 -0.843 0.375 HM62 W02 41 W02 HM61 1HM6 H 0 0 N N N 132.505 -122.259 7.543 -2.589 -2.170 -0.775 HM61 W02 42 W02 HM43 3HM4 H 0 0 N N N 140.378 -121.726 2.243 -1.301 -0.058 -8.507 HM43 W02 43 W02 HM42 2HM4 H 0 0 N N N 138.681 -122.153 1.899 -2.196 1.243 -7.685 HM42 W02 44 W02 HM41 1HM4 H 0 0 N N N 139.040 -120.629 2.677 -0.694 1.613 -8.567 HM41 W02 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 W02 O1 N2 SING Y N 1 W02 O1 C5 SING Y N 2 W02 N2 C3 DOUB Y N 3 W02 C3 CM3 SING N N 4 W02 C3 C4 SING Y N 5 W02 CM3 HM33 SING N N 6 W02 CM3 HM32 SING N N 7 W02 CM3 HM31 SING N N 8 W02 C4 C5 DOUB Y N 9 W02 C4 H4 SING N N 10 W02 C5 C1C SING N N 11 W02 C1C C2C SING N N 12 W02 C1C H1C2 SING N N 13 W02 C1C H1C1 SING N N 14 W02 C2C C3C SING N N 15 W02 C2C H2C2 SING N N 16 W02 C2C H2C1 SING N N 17 W02 C3C O1B SING N N 18 W02 C3C H3C2 SING N N 19 W02 C3C H3C1 SING N N 20 W02 O1B C1B SING N N 21 W02 C1B C2B DOUB Y N 22 W02 C1B C6B SING Y N 23 W02 C2B CM2 SING N N 24 W02 C2B C3B SING Y N 25 W02 CM2 HM23 SING N N 26 W02 CM2 HM22 SING N N 27 W02 CM2 HM21 SING N N 28 W02 C3B C4B DOUB Y N 29 W02 C3B H3B SING N N 30 W02 C4B C5B SING Y N 31 W02 C4B N2A SING Y N 32 W02 C5B C6B DOUB Y N 33 W02 C5B H5B SING N N 34 W02 C6B CM6 SING N N 35 W02 CM6 HM63 SING N N 36 W02 CM6 HM62 SING N N 37 W02 CM6 HM61 SING N N 38 W02 N2A N1A SING Y N 39 W02 N2A N3A SING Y N 40 W02 N1A N5A DOUB Y N 41 W02 N3A C4A DOUB Y N 42 W02 C4A CM4 SING N N 43 W02 C4A N5A SING Y N 44 W02 CM4 HM43 SING N N 45 W02 CM4 HM42 SING N N 46 W02 CM4 HM41 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 W02 SMILES ACDLabs 10.04 "n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C" W02 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1" W02 SMILES CACTVS 3.341 "Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1" W02 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C" W02 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C" W02 InChI InChI 1.03 "InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3" W02 InChIKey InChI 1.03 DRCNRTRGWUYJBH-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 W02 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole" W02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-methyl-1,2,3,4-tetrazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W02 "Create component" 1999-07-20 RCSB W02 "Modify aromatic_flag" 2011-06-04 RCSB W02 "Modify descriptor" 2011-06-04 RCSB W02 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W02 _pdbx_chem_comp_synonyms.name WIN68934 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##