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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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                1.02b RVZKQTQAFHEOKT-UHFFFAOYAW                                                                                      
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                                                                         
# 
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 
# 
