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        ?
##
