data_W42
# 
_chem_comp.id                                    W42 
_chem_comp.name                                  "5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 Cl2 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND WIN VIII" 
_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                        473.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W42 
_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        1R08 
_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 
W42 O1D  O1D  O  0 1 N N N 36.570 9.842  128.692 3.096  2.064  -8.167  O1D  W42 1  
W42 C2D  C2D  C  0 1 N N N 37.268 10.185 127.442 3.566  1.030  -9.035  C2D  W42 2  
W42 C3D  C3D  C  0 1 N N N 36.561 9.833  126.121 2.675  -0.204 -8.886  C3D  W42 3  
W42 O4D  O4D  O  0 1 N N N 35.529 8.829  126.164 1.331  0.134  -9.234  O4D  W42 4  
W42 C5D  C5D  C  0 1 N N N 35.453 7.857  125.131 0.552  -1.053 -9.076  C5D  W42 5  
W42 O6D  O6D  O  0 1 N N N 36.011 6.556  125.297 0.045  -1.116 -7.741  O6D  W42 6  
W42 O1   O1   O  0 1 Y N N 38.524 3.049  125.974 -3.156 -0.163 -4.812  O1   W42 7  
W42 N2   N2   N  0 1 Y N N 37.623 4.072  126.356 -2.949 0.024  -5.989  N2   W42 8  
W42 C3   C3   C  0 1 Y N N 38.011 5.132  125.735 -1.811 -0.485 -6.363  C3   W42 9  
W42 C31  C31  C  0 1 N N N 37.269 6.403  125.931 -1.220 -0.453 -7.748  C31  W42 10 
W42 C4   C4   C  0 1 Y N N 39.132 4.882  124.942 -1.237 -1.068 -5.210  C4   W42 11 
W42 C5   C5   C  0 1 Y N N 39.418 3.588  125.114 -2.148 -0.832 -4.235  C5   W42 12 
W42 C1C  C1C  C  0 1 N N N 40.434 2.631  124.598 -2.047 -1.240 -2.788  C1C  W42 13 
W42 C2C  C2C  C  0 1 N N N 39.800 1.240  124.448 -1.361 -0.129 -1.991  C2C  W42 14 
W42 C3C  C3C  C  0 1 N N N 40.846 0.128  124.407 -1.258 -0.544 -0.522  C3C  W42 15 
W42 C4C  C4C  C  0 1 N N N 41.793 0.295  123.250 -0.572 0.567  0.274   C4C  W42 16 
W42 C5C  C5C  C  0 1 N N N 42.013 -0.987 122.458 -0.469 0.152  1.743   C5C  W42 17 
W42 O1B  O1B  O  0 1 N N N 42.780 -1.795 123.294 0.171  1.190  2.487   O1B  W42 18 
W42 C1B  C1B  C  0 1 Y N N 43.992 -2.321 123.018 0.233  0.768  3.776   C1B  W42 19 
W42 C2B  C2B  C  0 1 Y N N 45.116 -1.779 123.594 1.336  0.046  4.217   C2B  W42 20 
W42 C3B  C3B  C  0 1 Y N N 46.348 -2.343 123.344 1.403  -0.383 5.526   C3B  W42 21 
W42 C4B  C4B  C  0 1 Y N N 46.465 -3.450 122.501 0.360  -0.092 6.408   C4B  W42 22 
W42 C5B  C5B  C  0 1 Y N N 45.313 -3.996 121.923 -0.745 0.632  5.962   C5B  W42 23 
W42 C6B  C6B  C  0 1 Y N N 44.091 -3.425 122.181 -0.803 1.063  4.653   C6B  W42 24 
W42 CL1  CL1  CL 0 0 N N N 42.675 -4.060 121.470 -2.178 1.965  4.097   CL1  W42 25 
W42 CL2  CL2  CL 0 0 N N N 45.023 -0.417 124.616 2.631  -0.314 3.119   CL2  W42 26 
W42 C2A  C2A  C  0 1 N N N 47.758 -4.084 122.276 0.428  -0.551 7.812   C2A  W42 27 
W42 N3A  N3A  N  0 1 N N N 48.000 -5.259 121.500 -0.505 -0.314 8.680   N3A  W42 28 
W42 C4A  C4A  C  0 1 N N N 49.304 -5.643 121.513 -0.103 -0.907 9.971   C4A  W42 29 
W42 C5A  C5A  C  0 1 N N N 49.850 -4.582 122.445 1.404  -1.176 9.746   C5A  W42 30 
W42 O1A  O1A  O  0 1 N N N 48.867 -3.709 122.876 1.465  -1.260 8.306   O1A  W42 31 
W42 HOD1 1HOD H  0 0 N N N 37.006 10.059 129.507 3.684  2.822  -8.292  HOD1 W42 32 
W42 H2D1 1H2D H  0 0 N N N 37.524 11.270 127.446 3.535  1.379  -10.067 H2D1 W42 33 
W42 H2D2 2H2D H  0 0 N N N 38.286 9.730  127.449 4.592  0.772  -8.770  H2D2 W42 34 
W42 H3D1 1H3D H  0 0 N N N 36.150 10.763 125.663 3.034  -0.992 -9.548  H3D1 W42 35 
W42 H3D2 2H3D H  0 0 N N N 37.323 9.544  125.360 2.707  -0.553 -7.854  H3D2 W42 36 
W42 H5D1 1H5D H  0 0 N N N 34.381 7.738  124.847 -0.279 -1.038 -9.780  H5D1 W42 37 
W42 H5D2 2H5D H  0 0 N N N 35.887 8.302  124.205 1.177  -1.925 -9.269  H5D2 W42 38 
W42 H311 1H31 H  0 0 N N N 37.927 7.255  125.640 -1.086 0.581  -8.063  H311 W42 39 
W42 H312 2H31 H  0 0 N N N 37.148 6.587  127.024 -1.891 -0.959 -8.442  H312 W42 40 
W42 H4   H4   H  0 1 N N N 39.690 5.580  124.296 -0.292 -1.584 -5.126  H4   W42 41 
W42 H1C1 1H1C H  0 0 N N N 40.902 2.984  123.649 -3.047 -1.410 -2.388  H1C1 W42 42 
W42 H1C2 2H1C H  0 0 N N N 41.351 2.609  125.231 -1.464 -2.158 -2.709  H1C2 W42 43 
W42 H2C1 1H2C H  0 0 N N N 39.044 1.053  125.246 -0.361 0.039  -2.392  H2C1 W42 44 
W42 H2C2 2H2C H  0 0 N N N 39.130 1.196  123.557 -1.944 0.787  -2.070  H2C2 W42 45 
W42 H3C1 1H3C H  0 0 N N N 41.395 0.051  125.374 -2.258 -0.713 -0.122  H3C1 W42 46 
W42 H3C2 2H3C H  0 0 N N N 40.367 -0.879 124.398 -0.675 -1.461 -0.443  H3C2 W42 47 
W42 H4C1 1H4C H  0 0 N N N 41.457 1.120  122.580 0.427  0.736  -0.126  H4C1 W42 48 
W42 H4C2 2H4C H  0 0 N N N 42.765 0.719  123.593 -1.155 1.484  0.195   H4C2 W42 49 
W42 H5C1 1H5C H  0 0 N N N 41.071 -1.467 122.103 -1.469 -0.016 2.143   H5C1 W42 50 
W42 H5C2 2H5C H  0 0 N N N 42.460 -0.825 121.449 0.113  -0.764 1.822   H5C2 W42 51 
W42 H3B  H3B  H  0 1 N N N 47.242 -1.907 123.819 2.260  -0.943 5.868   H3B  W42 52 
W42 H5B  H5B  H  0 1 N N N 45.368 -4.878 121.262 -1.553 0.858  6.642   H5B  W42 53 
W42 H4A1 1H4A H  0 0 N N N 49.504 -6.702 121.798 -0.255 -0.201 10.787  H4A1 W42 54 
W42 H4A2 2H4A H  0 0 N N N 49.802 -5.732 120.519 -0.641 -1.836 10.157  H4A2 W42 55 
W42 H5A1 1H5A H  0 0 N N N 50.388 -5.040 123.307 2.009  -0.350 10.120  H5A1 W42 56 
W42 H5A2 2H5A H  0 0 N N N 50.700 -4.032 121.977 1.706  -2.118 10.204  H5A2 W42 57 
# 
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 
W42 O1D C2D  SING N N 1  
W42 O1D HOD1 SING N N 2  
W42 C2D C3D  SING N N 3  
W42 C2D H2D1 SING N N 4  
W42 C2D H2D2 SING N N 5  
W42 C3D O4D  SING N N 6  
W42 C3D H3D1 SING N N 7  
W42 C3D H3D2 SING N N 8  
W42 O4D C5D  SING N N 9  
W42 C5D O6D  SING N N 10 
W42 C5D H5D1 SING N N 11 
W42 C5D H5D2 SING N N 12 
W42 O6D C31  SING N N 13 
W42 O1  N2   SING Y N 14 
W42 O1  C5   SING Y N 15 
W42 N2  C3   DOUB Y N 16 
W42 C3  C31  SING N N 17 
W42 C3  C4   SING Y N 18 
W42 C31 H311 SING N N 19 
W42 C31 H312 SING N N 20 
W42 C4  C5   DOUB Y N 21 
W42 C4  H4   SING N N 22 
W42 C5  C1C  SING N N 23 
W42 C1C C2C  SING N N 24 
W42 C1C H1C1 SING N N 25 
W42 C1C H1C2 SING N N 26 
W42 C2C C3C  SING N N 27 
W42 C2C H2C1 SING N N 28 
W42 C2C H2C2 SING N N 29 
W42 C3C C4C  SING N N 30 
W42 C3C H3C1 SING N N 31 
W42 C3C H3C2 SING N N 32 
W42 C4C C5C  SING N N 33 
W42 C4C H4C1 SING N N 34 
W42 C4C H4C2 SING N N 35 
W42 C5C O1B  SING N N 36 
W42 C5C H5C1 SING N N 37 
W42 C5C H5C2 SING N N 38 
W42 O1B C1B  SING N N 39 
W42 C1B C2B  DOUB Y N 40 
W42 C1B C6B  SING Y N 41 
W42 C2B C3B  SING Y N 42 
W42 C2B CL2  SING N N 43 
W42 C3B C4B  DOUB Y N 44 
W42 C3B H3B  SING N N 45 
W42 C4B C5B  SING Y N 46 
W42 C4B C2A  SING N N 47 
W42 C5B C6B  DOUB Y N 48 
W42 C5B H5B  SING N N 49 
W42 C6B CL1  SING N N 50 
W42 C2A N3A  DOUB N N 51 
W42 C2A O1A  SING N N 52 
W42 N3A C4A  SING N N 53 
W42 C4A C5A  SING N N 54 
W42 C4A H4A1 SING N N 55 
W42 C4A H4A2 SING N N 56 
W42 C5A O1A  SING N N 57 
W42 C5A H5A1 SING N N 58 
W42 C5A H5A2 SING N N 59 
# 
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 
W42 SMILES           ACDLabs              10.04 Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3                                                                                           
W42 InChI            InChI                1.02b InChI=1/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2 
W42 InChIKey         InChI                1.02b JLSNWEWWUSOSMP-UHFFFAOYAP                                                                                                                  
W42 SMILES_CANONICAL CACTVS               3.341 OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1                                                                                             
W42 SMILES           CACTVS               3.341 OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1                                                                                             
W42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3                                                                                           
W42 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3                                                                                           
# 
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 
W42 "SYSTEMATIC NAME" ACDLabs              10.04 2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol  
W42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]methoxymethoxy]ethanol 
# 
