data_W56
# 
_chem_comp.id                                    W56 
_chem_comp.name                                  "5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND V(S)" 
_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                        328.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W56 
_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        2RS5 
_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 
W56 O1   O1   O 0 1 Y N N 38.348 4.781  125.878 0.364  -1.236 -7.239  O1   W56 1  
W56 N2   N2   N 0 1 Y N N 37.307 5.708  126.173 0.086  -0.882 -8.362  N2   W56 2  
W56 C3   C3   C 0 1 Y N N 37.153 6.422  125.109 0.214  0.404  -8.504  C3   W56 3  
W56 C31  C31  C 0 1 N N N 36.131 7.509  125.081 -0.043 1.204  -9.756  C31  W56 4  
W56 C4   C4   C 0 1 Y N N 38.034 6.013  124.097 0.637  0.905  -7.251  C4   W56 5  
W56 C5   C5   C 0 1 Y N N 38.765 5.006  124.612 0.723  -0.198 -6.471  C5   W56 6  
W56 C1C  C1C  C 0 1 N N N 39.897 4.171  124.100 1.135  -0.248 -5.022  C1C  W56 7  
W56 C2C  C2C  C 0 1 N N N 39.616 2.666  124.003 -0.099 -0.085 -4.134  C2C  W56 8  
W56 C3C  C3C  C 0 1 N N N 40.766 1.895  123.325 0.318  -0.136 -2.664  C3C  W56 9  
W56 C4C  C4C  C 0 1 N N N 40.440 0.505  122.814 -0.916 0.027  -1.776  C4C  W56 10 
W56 C5C  C5C  C 0 1 N N N 41.284 -0.646 123.427 -0.498 -0.023 -0.305  C5C  W56 11 
W56 O1B  O1B  O 0 1 N N N 42.702 -0.289 123.336 -1.652 0.129  0.523   O1B  W56 12 
W56 C1B  C1B  C 0 1 Y N N 43.734 -1.245 123.206 -1.221 0.076  1.809   C1B  W56 13 
W56 C2B  C2B  C 0 1 Y N N 43.662 -2.504 122.570 -2.132 0.197  2.851   C2B  W56 14 
W56 C3B  C3B  C 0 1 Y N N 44.789 -3.305 122.455 -1.698 0.144  4.158   C3B  W56 15 
W56 C4B  C4B  C 0 1 Y N N 46.010 -2.902 122.981 -0.341 -0.031 4.434   C4B  W56 16 
W56 C5B  C5B  C 0 1 Y N N 46.068 -1.685 123.669 0.572  -0.147 3.385   C5B  W56 17 
W56 C6B  C6B  C 0 1 Y N N 44.955 -0.877 123.776 0.130  -0.099 2.080   C6B  W56 18 
W56 C2A  C2A  C 0 1 N N N 47.247 -3.662 122.768 0.128  -0.089 5.835   C2A  W56 19 
W56 N3A  N3A  N 0 1 N N N 47.385 -4.861 121.996 1.375  -0.251 6.158   N3A  W56 20 
W56 C4A  C4A  C 0 1 N N S 48.667 -5.314 121.951 1.475  -0.271 7.630   C4A  W56 21 
W56 CM1  CM1  C 0 1 N N N 49.649 -5.541 120.864 2.010  1.060  8.159   CM1  W56 22 
W56 C5A  C5A  C 0 1 N N N 49.317 -4.250 122.814 0.000  -0.480 8.052   C5A  W56 23 
W56 O1A  O1A  O 0 1 N N N 48.397 -3.320 123.255 -0.699 0.020  6.894   O1A  W56 24 
W56 H311 1H31 H 0 0 N N N 35.998 8.125  124.161 -1.084 1.525  -9.773  H311 W56 25 
W56 H312 2H31 H 0 0 N N N 35.143 7.071  125.358 0.607  2.079  -9.768  H312 W56 26 
W56 H313 3H31 H 0 0 N N N 36.320 8.193  125.940 0.161  0.587  -10.630 H313 W56 27 
W56 H4   H4   H 0 1 N N N 38.134 6.413  123.074 0.848  1.929  -6.981  H4   W56 28 
W56 H1C1 1H1C H 0 0 N N N 40.241 4.559  123.113 1.840  0.557  -4.817  H1C1 W56 29 
W56 H1C2 2H1C H 0 0 N N N 40.811 4.349  124.713 1.609  -1.207 -4.812  H1C2 W56 30 
W56 H2C1 1H2C H 0 0 N N N 39.379 2.236  125.004 -0.804 -0.891 -4.340  H2C1 W56 31 
W56 H2C2 2H2C H 0 0 N N N 38.644 2.470  123.491 -0.573 0.873  -4.344  H2C2 W56 32 
W56 H3C1 1H3C H 0 0 N N N 41.192 2.508  122.497 1.023  0.669  -2.458  H3C1 W56 33 
W56 H3C2 2H3C H 0 0 N N N 41.641 1.845  124.013 0.792  -1.095 -2.454  H3C2 W56 34 
W56 H4C1 1H4C H 0 0 N N N 39.353 0.294  122.946 -1.621 -0.778 -1.982  H4C1 W56 35 
W56 H4C2 2H4C H 0 0 N N N 40.511 0.480  121.701 -1.390 0.986  -1.986  H4C2 W56 36 
W56 H5C1 1H5C H 0 0 N N N 40.972 -0.895 124.468 0.205  0.782  -0.100  H5C1 W56 37 
W56 H5C2 2H5C H 0 0 N N N 41.061 -1.633 122.959 -0.024 -0.982 -0.095  H5C2 W56 38 
W56 H2B  H2B  H 0 1 N N N 42.707 -2.868 122.155 -3.181 0.333  2.636   H2B  W56 39 
W56 H3B  H3B  H 0 1 N N N 44.713 -4.276 121.937 -2.407 0.238  4.967   H3B  W56 40 
W56 H5B  H5B  H 0 1 N N N 47.011 -1.355 124.136 1.622  -0.283 3.595   H5B  W56 41 
W56 H6B  H6B  H 0 1 N N N 45.042 0.075  124.324 0.835  -0.193 1.268   H6B  W56 42 
W56 H4A  H4A  H 0 1 N N N 48.483 -6.401 122.112 2.097  -1.100 7.967   H4A  W56 43 
W56 HM11 1HM1 H 0 0 N N N 50.699 -5.912 120.827 3.031  1.208  7.806   HM11 W56 44 
W56 HM12 2HM1 H 0 0 N N N 49.108 -6.211 120.156 1.380  1.874  7.800   HM12 W56 45 
W56 HM13 3HM1 H 0 0 N N N 49.700 -4.555 120.345 2.002  1.048  9.249   HM13 W56 46 
W56 H5A1 1H5A H 0 0 N N N 49.877 -4.702 123.664 -0.214 -1.537 8.212   H5A1 W56 47 
W56 H5A2 2H5A H 0 0 N N N 50.168 -3.761 122.285 -0.240 0.105  8.939   H5A2 W56 48 
# 
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 
W56 O1  N2   SING Y N 1  
W56 O1  C5   SING Y N 2  
W56 N2  C3   DOUB Y N 3  
W56 C3  C31  SING N N 4  
W56 C3  C4   SING Y N 5  
W56 C31 H311 SING N N 6  
W56 C31 H312 SING N N 7  
W56 C31 H313 SING N N 8  
W56 C4  C5   DOUB Y N 9  
W56 C4  H4   SING N N 10 
W56 C5  C1C  SING N N 11 
W56 C1C C2C  SING N N 12 
W56 C1C H1C1 SING N N 13 
W56 C1C H1C2 SING N N 14 
W56 C2C C3C  SING N N 15 
W56 C2C H2C1 SING N N 16 
W56 C2C H2C2 SING N N 17 
W56 C3C C4C  SING N N 18 
W56 C3C H3C1 SING N N 19 
W56 C3C H3C2 SING N N 20 
W56 C4C C5C  SING N N 21 
W56 C4C H4C1 SING N N 22 
W56 C4C H4C2 SING N N 23 
W56 C5C O1B  SING N N 24 
W56 C5C H5C1 SING N N 25 
W56 C5C H5C2 SING N N 26 
W56 O1B C1B  SING N N 27 
W56 C1B C2B  DOUB Y N 28 
W56 C1B C6B  SING Y N 29 
W56 C2B C3B  SING Y N 30 
W56 C2B H2B  SING N N 31 
W56 C3B C4B  DOUB Y N 32 
W56 C3B H3B  SING N N 33 
W56 C4B C5B  SING Y N 34 
W56 C4B C2A  SING N N 35 
W56 C5B C6B  DOUB Y N 36 
W56 C5B H5B  SING N N 37 
W56 C6B H6B  SING N N 38 
W56 C2A N3A  DOUB N N 39 
W56 C2A O1A  SING N N 40 
W56 N3A C4A  SING N N 41 
W56 C4A CM1  SING N N 42 
W56 C4A C5A  SING N N 43 
W56 C4A H4A  SING N N 44 
W56 CM1 HM11 SING N N 45 
W56 CM1 HM12 SING N N 46 
W56 CM1 HM13 SING N N 47 
W56 C5A O1A  SING N N 48 
W56 C5A H5A1 SING N N 49 
W56 C5A H5A2 SING N N 50 
# 
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 
W56 SMILES           ACDLabs              10.04 N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3                                                                                                 
W56 InChI            InChI                1.02b InChI=1/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1 
W56 InChIKey         InChI                1.02b UXIYKMARWUSIKU-HNNXBMFYBO                                                                                                             
W56 SMILES_CANONICAL CACTVS               3.341 C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2                                                                                             
W56 SMILES           CACTVS               3.341 C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2                                                                                              
W56 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C                                                                                             
W56 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)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 
W56 "SYSTEMATIC NAME" ACDLabs              10.04 3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)isoxazole    
W56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methyl-5-[5-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]pentyl]-1,2-oxazole 
# 
