data_041
# 
_chem_comp.id                                    041 
_chem_comp.name                                  2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-19 
_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                        271.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     041 
_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        1X7B 
_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 
041 C1   C1   C 0 1 Y N N 32.640 37.617 35.801 0.281  -0.004 4.188  C1   041 1  
041 C2   C2   C 0 1 Y N N 31.321 37.916 36.274 0.998  -0.002 2.993  C2   041 2  
041 C3   C3   C 0 1 Y N N 30.800 37.170 37.360 0.312  -0.005 1.775  C3   041 3  
041 C4   C4   C 0 1 Y N N 31.558 36.115 38.004 -1.090 -0.010 1.764  C4   041 4  
041 C5   C5   C 0 1 Y N N 32.868 35.830 37.521 -1.793 -0.017 2.972  C5   041 5  
041 C6   C6   C 0 1 Y N N 33.409 36.577 36.423 -1.106 -0.009 4.172  C6   041 6  
041 O9   O9   O 0 1 Y N N 29.610 37.245 37.995 0.704  -0.004 0.481  O9   041 7  
041 C10  C10  C 0 1 Y N N 29.581 36.317 38.984 -0.398 -0.008 -0.290 C10  041 8  
041 N11  N11  N 0 1 Y N N 30.754 35.609 39.015 -1.470 -0.011 0.460  N11  041 9  
041 C12  C12  C 0 1 Y N N 28.406 36.163 39.887 -0.398 -0.008 -1.767 C12  041 10 
041 C13  C13  C 0 1 Y N N 28.548 35.562 41.189 -1.606 -0.012 -2.467 C13  041 11 
041 C14  C14  C 0 1 Y N N 27.428 35.437 42.062 -1.603 -0.013 -3.845 C14  041 12 
041 C15  C15  C 0 1 Y N N 26.153 35.925 41.619 -0.400 -0.009 -4.539 C15  041 13 
041 C16  C16  C 0 1 Y N N 26.023 36.521 40.323 0.806  -0.004 -3.847 C16  041 14 
041 C17  C17  C 0 1 Y N N 27.130 36.645 39.454 0.810  0.001  -2.467 C17  041 15 
041 O21  O21  O 0 1 N N N 34.679 36.313 35.955 -1.795 -0.011 5.344  O21  041 16 
041 F22  F22  F 0 1 N N N 24.809 36.964 39.961 1.974  -0.000 -4.526 F22  041 17 
041 O23  O23  O 0 1 N N N 25.073 35.811 42.462 -0.401 -0.010 -5.898 O23  041 18 
041 C24  C24  C 0 1 N N N 30.507 38.999 35.634 2.475  0.002  3.013  C24  041 19 
041 C25  C25  C 0 1 N N N 29.648 39.833 36.275 3.122  0.004  4.171  C25  041 20 
041 H1   H1   H 0 1 N N N 33.064 38.188 34.958 0.808  -0.002 5.131  H1   041 21 
041 H5   H5   H 0 1 N N N 33.463 35.032 37.997 -2.873 -0.027 2.968  H5   041 22 
041 H13  H13  H 0 1 N N N 29.532 35.191 41.523 -2.542 -0.016 -1.929 H13  041 23 
041 H14  H14  H 0 1 N N N 27.545 34.974 43.056 -2.537 -0.016 -4.387 H14  041 24 
041 H17  H17  H 0 1 N N N 27.001 37.107 38.461 1.747  0.005  -1.929 H17  041 25 
041 H21  H21  H 0 1 N N N 35.188 35.625 36.367 -1.939 0.914  5.585  H21  041 26 
041 H23  H23  H 0 1 N N N 24.229 36.134 42.169 -0.405 0.915  -6.178 H23  041 27 
041 H24  H24  H 0 1 N N N 30.545 39.209 34.552 3.027  0.003  2.086  H24  041 28 
041 H251 1H25 H 0 0 N N N 29.049 40.630 35.804 4.202  0.007  4.186  H251 041 29 
041 H252 2H25 H 0 0 N N N 29.610 39.623 37.357 2.569  0.002  5.099  H252 041 30 
# 
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 
041 C1  C2   DOUB Y N 1  
041 C1  C6   SING Y N 2  
041 C1  H1   SING N N 3  
041 C2  C3   SING Y N 4  
041 C2  C24  SING N N 5  
041 C3  C4   DOUB Y N 6  
041 C3  O9   SING Y N 7  
041 C4  C5   SING Y N 8  
041 C4  N11  SING Y N 9  
041 C5  C6   DOUB Y N 10 
041 C5  H5   SING N N 11 
041 C6  O21  SING N N 12 
041 O9  C10  SING Y N 13 
041 C10 N11  DOUB Y N 14 
041 C10 C12  SING N N 15 
041 C12 C13  DOUB Y N 16 
041 C12 C17  SING Y N 17 
041 C13 C14  SING Y N 18 
041 C13 H13  SING N N 19 
041 C14 C15  DOUB Y N 20 
041 C14 H14  SING N N 21 
041 C15 C16  SING Y N 22 
041 C15 O23  SING N N 23 
041 C16 C17  DOUB Y N 24 
041 C16 F22  SING N N 25 
041 C17 H17  SING N N 26 
041 O21 H21  SING N N 27 
041 O23 H23  SING N N 28 
041 C24 C25  DOUB N N 29 
041 C24 H24  SING N N 30 
041 C25 H251 SING N N 31 
041 C25 H252 SING N N 32 
# 
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 
041 SMILES           ACDLabs              10.04 Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3                                                          
041 InChI            InChI                1.02b InChI=1/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2 
041 InChIKey         InChI                1.02b MQIMZDXIAHJKQP-UHFFFAOYAR                                                                     
041 SMILES_CANONICAL CACTVS               3.341 Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3                                                           
041 SMILES           CACTVS               3.341 Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3                                                           
041 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O                                                           
041 SMILES           "OpenEye OEToolkits" 1.5.0 C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O                                                           
# 
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 
041 "SYSTEMATIC NAME" ACDLabs              10.04 7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol  
041 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-ethenyl-2-(3-fluoro-4-hydroxy-phenyl)-1,3-benzoxazol-5-ol 
# 
