data_345
# 
_chem_comp.id                                    345 
_chem_comp.name                                  "4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRAHYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 Cl N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      CBP 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        425.883 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     345 
_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        456C 
_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 
345 C1   C1   C  0 1 Y N N 23.905 0.486  60.272 -1.311 0.076  -3.792 C1   345 1  
345 C2   C2   C  0 1 Y N N 25.121 0.122  60.842 -0.123 -0.025 -3.084 C2   345 2  
345 C3   C3   C  0 1 Y N N 25.971 -0.777 60.199 1.072  -0.174 -3.760 C3   345 3  
345 C4   C4   C  0 1 Y N N 25.562 -1.311 58.985 1.084  -0.221 -5.143 C4   345 4  
345 C5   C5   C  0 1 Y N N 24.338 -0.975 58.416 -0.099 -0.120 -5.851 C5   345 5  
345 C6   C6   C  0 1 Y N N 23.500 -0.065 59.059 -1.297 0.022  -5.179 C6   345 6  
345 O11  O11  O  0 1 N N N 23.193 1.445  60.964 -2.488 0.222  -3.129 O11  345 7  
345 C12  C12  C  0 1 Y N N 21.813 1.378  61.096 -2.182 0.365  -1.813 C12  345 8  
345 C13  C13  C  0 1 Y N N 21.202 2.565  61.461 -2.189 -0.739 -0.974 C13  345 9  
345 C14  C14  C  0 1 Y N N 19.840 2.587  61.707 -1.878 -0.591 0.363  C14  345 10 
345 C15  C15  C  0 1 Y N N 19.095 1.422  61.571 -1.560 0.656  0.866  C15  345 11 
345 C16  C16  C  0 1 Y N N 19.680 0.250  61.145 -1.557 1.760  0.033  C16  345 12 
345 C17  C17  C  0 1 Y N N 21.049 0.215  60.932 -1.863 1.616  -1.305 C17  345 13 
345 S22  S22  S  0 1 N N N 17.399 1.391  61.989 -1.164 0.841  2.573  S22  345 14 
345 O23  O23  O  0 1 N N N 17.212 2.437  62.941 -1.852 -0.245 3.176  O23  345 15 
345 O24  O24  O  0 1 N N N 17.240 0.052  62.457 -1.514 2.194  2.832  O24  345 16 
345 C25  C25  C  0 1 N N N 16.201 1.706  60.637 0.632  0.597  2.609  C25  345 17 
345 C26  C26  C  0 1 N N N 14.830 1.301  61.239 1.124  0.609  4.061  C26  345 18 
345 C27  C27  C  0 1 N N N 13.731 1.209  60.167 2.654  0.562  4.070  C27  345 19 
345 O28  O28  O  0 1 N N N 14.161 0.326  59.152 3.176  1.711  3.406  O28  345 20 
345 C29  C29  C  0 1 N N N 15.374 0.616  58.486 2.839  1.601  2.025  C29  345 21 
345 C30  C30  C  0 1 N N N 16.529 0.735  59.481 1.325  1.733  1.848  C30  345 22 
345 C39  C39  C  0 1 N N N 16.073 3.200  60.152 0.982  -0.743 1.960  C39  345 23 
345 C40  C40  C  0 1 N N N 17.314 3.985  59.706 0.363  -1.863 2.756  C40  345 24 
345 N43  N43  N  0 1 N N N 17.674 4.933  60.560 0.429  -3.129 2.300  N43  345 25 
345 O44  O44  O  0 1 N N N 17.921 3.818  58.639 -0.193 -1.624 3.806  O44  345 26 
345 O45  O45  O  0 1 N N N 18.545 5.901  60.067 -0.151 -4.182 3.048  O45  345 27 
345 CL4  CL4  CL 0 0 N N N 26.613 -2.409 58.153 2.588  -0.409 -5.991 CL4  345 28 
345 H2   H2   H  0 1 N N N 25.412 0.561  61.784 -0.132 0.011  -2.005 H2   345 29 
345 H3   H3   H  0 1 N N N 26.924 -1.026 60.645 1.997  -0.254 -3.209 H3   345 30 
345 H5   H5   H  0 1 N N N 24.032 -1.409 57.473 -0.088 -0.157 -6.931 H5   345 31 
345 H6   H6   H  0 1 N N N 22.571 0.205  58.578 -2.221 0.102  -5.732 H6   345 32 
345 H13  H13  H  0 1 N N N 21.783 3.471  61.578 -2.437 -1.715 -1.366 H13  345 33 
345 H14  H14  H  0 1 N N N 19.389 3.513  62.035 -1.883 -1.451 1.017  H14  345 34 
345 H16  H16  H  0 1 N N N 19.096 -0.651 61.016 -1.308 2.733  0.429  H16  345 35 
345 H17  H17  H  0 1 N N N 21.475 -0.741 60.677 -1.857 2.478  -1.956 H17  345 36 
345 H261 1H26 H  0 0 N N N 14.538 1.966  62.042 0.784  1.520  4.554  H261 345 37 
345 H262 2H26 H  0 0 N N N 14.903 0.328  61.707 0.729  -0.260 4.587  H262 345 38 
345 H271 1H27 H  0 0 N N N 12.820 0.814  60.601 3.009  0.545  5.100  H271 345 39 
345 H272 2H27 H  0 0 N N N 13.455 2.162  59.748 2.991  -0.337 3.557  H272 345 40 
345 H291 1H29 H  0 0 N N N 15.254 1.494  57.871 3.340  2.392  1.466  H291 345 41 
345 H292 2H29 H  0 0 N N N 15.569 -0.193 57.793 3.165  0.632  1.648  H292 345 42 
345 H301 1H30 H  0 0 N N N 16.729 -0.249 59.887 1.074  1.669  0.789  H301 345 43 
345 H302 2H30 H  0 0 N N N 17.443 1.029  58.981 0.994  2.693  2.245  H302 345 44 
345 H391 1H39 H  0 0 N N N 15.594 3.781  60.929 2.064  -0.866 1.940  H391 345 45 
345 H392 2H39 H  0 0 N N N 15.399 3.289  59.316 0.595  -0.764 0.941  H392 345 46 
345 HN   HN   H  0 1 N N N 17.319 4.954  61.500 0.875  -3.320 1.460  HN   345 47 
345 HO   HO   H  0 1 N N N 18.871 6.499  60.742 0.005  -4.997 2.552  HO   345 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 
345 C1  C2   DOUB Y N 1  
345 C1  C6   SING Y N 2  
345 C1  O11  SING N N 3  
345 C2  C3   SING Y N 4  
345 C2  H2   SING N N 5  
345 C3  C4   DOUB Y N 6  
345 C3  H3   SING N N 7  
345 C4  C5   SING Y N 8  
345 C4  CL4  SING N N 9  
345 C5  C6   DOUB Y N 10 
345 C5  H5   SING N N 11 
345 C6  H6   SING N N 12 
345 O11 C12  SING N N 13 
345 C12 C13  DOUB Y N 14 
345 C12 C17  SING Y N 15 
345 C13 C14  SING Y N 16 
345 C13 H13  SING N N 17 
345 C14 C15  DOUB Y N 18 
345 C14 H14  SING N N 19 
345 C15 C16  SING Y N 20 
345 C15 S22  SING N N 21 
345 C16 C17  DOUB Y N 22 
345 C16 H16  SING N N 23 
345 C17 H17  SING N N 24 
345 S22 O23  DOUB N N 25 
345 S22 O24  DOUB N N 26 
345 S22 C25  SING N N 27 
345 C25 C26  SING N N 28 
345 C25 C30  SING N N 29 
345 C25 C39  SING N N 30 
345 C26 C27  SING N N 31 
345 C26 H261 SING N N 32 
345 C26 H262 SING N N 33 
345 C27 O28  SING N N 34 
345 C27 H271 SING N N 35 
345 C27 H272 SING N N 36 
345 O28 C29  SING N N 37 
345 C29 C30  SING N N 38 
345 C29 H291 SING N N 39 
345 C29 H292 SING N N 40 
345 C30 H301 SING N N 41 
345 C30 H302 SING N N 42 
345 C39 C40  SING N N 43 
345 C39 H391 SING N N 44 
345 C39 H392 SING N N 45 
345 C40 N43  SING N N 46 
345 C40 O44  DOUB N N 47 
345 N43 O45  SING N N 48 
345 N43 HN   SING N N 49 
345 O45 HO   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 
345 SMILES           ACDLabs              10.04 O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3                                                                                         
345 InChI            InChI                1.02b InChI=1/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)/f/h21H 
345 InChIKey         InChI                1.02b QOPFTBAEAJQKSY-PKSOQXRJCO                                                                                                                  
345 SMILES_CANONICAL CACTVS               3.341 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2                                                                                       
345 SMILES           CACTVS               3.341 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2                                                                                       
345 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO                                                                                         
345 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO                                                                                         
# 
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 
345 "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide 
345 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[4-[4-(4-chlorophenoxy)phenyl]sulfonyloxan-4-yl]-N-hydroxy-ethanamide                
# 
