data_W01 # _chem_comp.id W01 _chem_comp.name "2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-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 WIN61209 _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 327.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W01 _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 1QJU _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 W01 O1 O1 O 0 1 Y N N 130.067 -124.531 12.049 -1.339 -0.428 -5.948 O1 W01 1 W01 N2 N2 N 0 1 Y N N 128.907 -124.819 12.839 -1.050 -0.219 -7.104 N2 W01 2 W01 C3 C3 C 0 1 Y N N 128.256 -123.696 12.985 0.233 -0.302 -7.300 C3 W01 3 W01 CM3 CM3 C 0 1 N N N 126.995 -123.647 13.766 0.962 -0.104 -8.604 CM3 W01 4 W01 C4 C4 C 0 1 Y N N 128.929 -122.660 12.322 0.809 -0.609 -6.046 C4 W01 5 W01 C5 C5 C 0 1 Y N N 130.028 -123.213 11.766 -0.251 -0.685 -5.208 C5 W01 6 W01 C1C C1C C 0 1 N N N 131.012 -122.755 10.768 -0.216 -0.990 -3.732 C1C W01 7 W01 C2C C2C C 0 1 N N N 132.429 -122.886 11.285 -0.069 0.313 -2.945 C2C W01 8 W01 C3C C3C C 0 1 N N N 133.412 -122.387 10.252 -0.033 0.002 -1.447 C3C W01 9 W01 O1B O1B O 0 1 N N N 133.830 -123.546 9.610 0.104 1.220 -0.712 O1B W01 10 W01 C1B C1B C 0 1 Y N N 134.802 -123.468 8.698 0.129 0.883 0.603 C1B W01 11 W01 C2B C2B C 0 1 Y N N 136.174 -123.663 9.073 1.340 0.607 1.224 C2B W01 12 W01 CM2 CM2 C 0 1 N N N 136.527 -124.007 10.475 2.623 0.681 0.438 CM2 W01 13 W01 C3B C3B C 0 1 Y N N 137.233 -123.538 8.125 1.369 0.264 2.560 C3B W01 14 W01 C4B C4B C 0 1 Y N N 136.923 -123.205 6.776 0.182 0.195 3.286 C4B W01 15 W01 C5B C5B C 0 1 Y N N 135.572 -123.013 6.378 -1.031 0.468 2.659 C5B W01 16 W01 C6B C6B C 0 1 Y N N 134.528 -123.147 7.326 -1.054 0.816 1.325 C6B W01 17 W01 CM6 CM6 C 0 1 N N N 133.122 -122.978 6.829 -2.366 1.116 0.647 CM6 W01 18 W01 C2A C2A C 0 1 Y N N 137.991 -123.022 5.854 0.210 -0.174 4.723 C2A W01 19 W01 N1A N1A N 0 1 Y N N 139.283 -123.372 6.112 1.296 -0.466 5.454 N1A W01 20 W01 N3A N3A N 0 1 Y N N 137.835 -122.458 4.654 -0.827 -0.282 5.529 N3A W01 21 W01 N4A N4A N 0 1 Y N N 139.076 -122.454 4.181 -0.389 -0.616 6.694 N4A W01 22 W01 CM4 CM4 C 0 1 N N N 139.438 -121.881 2.876 -1.219 -0.837 7.880 CM4 W01 23 W01 N5A N5A N 0 1 Y N N 139.937 -122.994 5.020 0.892 -0.731 6.650 N5A W01 24 W01 HM31 1HM3 H 0 0 N N N 126.439 -122.688 13.890 1.234 0.945 -8.712 HM31 W01 25 W01 HM32 2HM3 H 0 0 N N N 126.293 -124.403 13.342 1.864 -0.716 -8.612 HM32 W01 26 W01 HM33 3HM3 H 0 0 N N N 127.196 -124.066 14.779 0.315 -0.399 -9.430 HM33 W01 27 W01 H4 H4 H 0 1 N N N 128.644 -121.596 12.250 1.853 -0.756 -5.811 H4 W01 28 W01 H1C1 1H1C H 0 0 N N N 130.882 -123.283 9.794 0.629 -1.642 -3.516 H1C1 W01 29 W01 H1C2 2H1C H 0 0 N N N 130.795 -121.714 10.429 -1.141 -1.487 -3.442 H1C2 W01 30 W01 H2C1 1H2C H 0 0 N N N 132.562 -122.375 12.267 -0.915 0.965 -3.161 H2C1 W01 31 W01 H2C2 2H2C H 0 0 N N N 132.658 -123.927 11.608 0.856 0.810 -3.235 H2C2 W01 32 W01 H3C1 1H3C H 0 0 N N N 133.006 -121.603 9.570 0.812 -0.649 -1.231 H3C1 W01 33 W01 H3C2 2H3C H 0 0 N N N 134.239 -121.765 10.666 -0.958 -0.494 -1.157 H3C2 W01 34 W01 HM21 1HM2 H 0 0 N N N 137.592 -124.158 10.766 2.836 -0.292 -0.003 HM21 W01 35 W01 HM22 2HM2 H 0 0 N N N 136.086 -123.234 11.147 2.523 1.425 -0.352 HM22 W01 36 W01 HM23 3HM2 H 0 0 N N N 135.950 -124.915 10.768 3.440 0.964 1.102 HM23 W01 37 W01 H3B H3B H 0 1 N N N 138.280 -123.697 8.431 2.311 0.049 3.042 H3B W01 38 W01 H5B H5B H 0 1 N N N 135.333 -122.759 5.331 -1.953 0.416 3.220 H5B W01 39 W01 HM61 1HM6 H 0 0 N N N 132.909 -122.728 5.763 -2.780 0.197 0.232 HM61 W01 40 W01 HM62 2HM6 H 0 0 N N N 132.552 -123.901 7.086 -3.063 1.532 1.375 HM62 W01 41 W01 HM63 3HM6 H 0 0 N N N 132.621 -122.213 7.467 -2.204 1.837 -0.153 HM63 W01 42 W01 HM41 1HM4 H 0 0 N N N 140.479 -121.877 2.478 -1.328 0.099 8.427 HM41 W01 43 W01 HM42 2HM4 H 0 0 N N N 138.791 -122.367 2.108 -2.202 -1.195 7.575 HM42 W01 44 W01 HM43 3HM4 H 0 0 N N N 139.074 -120.827 2.863 -0.745 -1.579 8.523 HM43 W01 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 W01 O1 N2 SING Y N 1 W01 O1 C5 SING Y N 2 W01 N2 C3 DOUB Y N 3 W01 C3 CM3 SING N N 4 W01 C3 C4 SING Y N 5 W01 CM3 HM31 SING N N 6 W01 CM3 HM32 SING N N 7 W01 CM3 HM33 SING N N 8 W01 C4 C5 DOUB Y N 9 W01 C4 H4 SING N N 10 W01 C5 C1C SING N N 11 W01 C1C C2C SING N N 12 W01 C1C H1C1 SING N N 13 W01 C1C H1C2 SING N N 14 W01 C2C C3C SING N N 15 W01 C2C H2C1 SING N N 16 W01 C2C H2C2 SING N N 17 W01 C3C O1B SING N N 18 W01 C3C H3C1 SING N N 19 W01 C3C H3C2 SING N N 20 W01 O1B C1B SING N N 21 W01 C1B C2B DOUB Y N 22 W01 C1B C6B SING Y N 23 W01 C2B CM2 SING N N 24 W01 C2B C3B SING Y N 25 W01 CM2 HM21 SING N N 26 W01 CM2 HM22 SING N N 27 W01 CM2 HM23 SING N N 28 W01 C3B C4B DOUB Y N 29 W01 C3B H3B SING N N 30 W01 C4B C5B SING Y N 31 W01 C4B C2A SING Y N 32 W01 C5B C6B DOUB Y N 33 W01 C5B H5B SING N N 34 W01 C6B CM6 SING N N 35 W01 CM6 HM61 SING N N 36 W01 CM6 HM62 SING N N 37 W01 CM6 HM63 SING N N 38 W01 C2A N1A SING Y N 39 W01 C2A N3A DOUB Y N 40 W01 N1A N5A DOUB Y N 41 W01 N3A N4A SING Y N 42 W01 N4A CM4 SING N N 43 W01 N4A N5A SING Y N 44 W01 CM4 HM41 SING N N 45 W01 CM4 HM42 SING N N 46 W01 CM4 HM43 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 W01 SMILES ACDLabs 10.04 "n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C" W01 SMILES_CANONICAL CACTVS 3.341 "Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2" W01 SMILES CACTVS 3.341 "Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2" W01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C" W01 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nnn(n3)C" W01 InChI InChI 1.03 "InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3" W01 InChIKey InChI 1.03 RVZKQTQAFHEOKT-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 W01 "SYSTEMATIC NAME" ACDLabs 10.04 "5-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole" W01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-2-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 W01 "Create component" 1999-07-08 RCSB W01 "Modify aromatic_flag" 2011-06-04 RCSB W01 "Modify descriptor" 2011-06-04 RCSB W01 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id W01 _pdbx_chem_comp_synonyms.name WIN61209 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##