data_CBP
# 
_chem_comp.id                                    CBP 
_chem_comp.name                                  "2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-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                     1999-09-13 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         345 
_chem_comp.formula_weight                        425.883 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBP 
_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        1CXV 
_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 
CBP O1   O1   O  0 1 N N N 40.983 -2.623 73.449 -0.151 -4.182 3.048  O1   CBP 1  
CBP N2   N2   N  0 1 N N N 39.635 -2.463 73.084 0.429  -3.129 2.300  N2   CBP 2  
CBP C3   C3   C  0 1 N N N 38.705 -3.239 73.789 0.363  -1.863 2.756  C3   CBP 3  
CBP O4   O4   O  0 1 N N N 38.807 -4.415 73.599 -0.193 -1.624 3.806  O4   CBP 4  
CBP C5   C5   C  0 1 N N N 37.559 -2.584 74.560 0.982  -0.743 1.960  C5   CBP 5  
CBP C6   C6   C  0 1 N N N 36.769 -3.339 75.710 0.632  0.597  2.609  C6   CBP 6  
CBP C7   C7   C  0 1 N N N 35.224 -2.992 75.729 1.124  0.609  4.061  C7   CBP 7  
CBP C8   C8   C  0 1 N N N 34.499 -3.555 74.440 2.654  0.562  4.070  C8   CBP 8  
CBP O9   O9   O  0 1 N N N 34.673 -5.006 74.314 3.176  1.711  3.406  O9   CBP 9  
CBP C10  C10  C  0 1 N N N 36.045 -5.522 74.434 2.839  1.601  2.025  C10  CBP 10 
CBP C11  C11  C  0 1 N N N 36.821 -4.926 75.661 1.325  1.733  1.848  C11  CBP 11 
CBP S12  S12  S  0 1 N N N 37.652 -2.723 77.237 -1.164 0.841  2.573  S12  CBP 12 
CBP O13  O13  O  0 1 N N N 36.838 -3.295 78.322 -1.852 -0.245 3.176  O13  CBP 13 
CBP O14  O14  O  0 1 N N N 37.625 -1.261 77.129 -1.514 2.194  2.832  O14  CBP 14 
CBP C15  C15  C  0 1 Y N N 39.298 -3.248 77.584 -1.560 0.656  0.866  C15  CBP 15 
CBP C16  C16  C  0 1 Y N N 40.449 -2.576 77.060 -1.878 -0.591 0.363  C16  CBP 16 
CBP C17  C17  C  0 1 Y N N 41.767 -3.043 77.362 -2.189 -0.739 -0.974 C17  CBP 17 
CBP C18  C18  C  0 1 Y N N 41.946 -4.210 78.199 -2.182 0.365  -1.813 C18  CBP 18 
CBP C19  C19  C  0 1 Y N N 40.781 -4.905 78.741 -1.863 1.616  -1.305 C19  CBP 19 
CBP C20  C20  C  0 1 Y N N 39.488 -4.416 78.428 -1.557 1.760  0.033  C20  CBP 20 
CBP O21  O21  O  0 1 N N N 43.223 -4.711 78.506 -2.488 0.222  -3.129 O21  CBP 21 
CBP C22  C22  C  0 1 Y N N 43.724 -5.888 79.133 -1.311 0.076  -3.792 C22  CBP 22 
CBP C23  C23  C  0 1 Y N N 44.485 -5.763 80.365 -0.123 -0.025 -3.084 C23  CBP 23 
CBP C24  C24  C  0 1 Y N N 44.990 -6.958 80.988 1.072  -0.174 -3.760 C24  CBP 24 
CBP C25  C25  C  0 1 Y N N 44.734 -8.253 80.386 1.084  -0.221 -5.143 C25  CBP 25 
CBP C26  C26  C  0 1 Y N N 43.984 -8.364 79.175 -0.099 -0.120 -5.851 C26  CBP 26 
CBP C27  C27  C  0 1 Y N N 43.476 -7.189 78.541 -1.297 0.022  -5.179 C27  CBP 27 
CBP CL28 CL28 CL 0 0 N N N 45.316 -9.644 81.100 2.588  -0.409 -5.991 CL28 CBP 28 
CBP HO1I IHO1 H  0 0 N N N 41.613 -2.097 72.971 0.005  -4.997 2.552  HO1I CBP 29 
CBP HN21 1HN2 H  0 0 N N N 39.347 -1.818 72.347 0.875  -3.320 1.460  HN21 CBP 30 
CBP HC51 1HC5 H  0 0 N N N 37.941 -1.627 74.985 2.064  -0.866 1.940  HC51 CBP 31 
CBP HC52 2HC5 H  0 0 N N N 36.810 -2.227 73.814 0.595  -0.764 0.941  HC52 CBP 32 
CBP HC71 1HC7 H  0 0 N N N 34.734 -3.349 76.664 0.784  1.520  4.554  HC71 CBP 33 
CBP HC72 2HC7 H  0 0 N N N 35.050 -1.897 75.853 0.729  -0.260 4.587  HC72 CBP 34 
CBP HC81 1HC8 H  0 0 N N N 33.421 -3.270 74.421 3.009  0.545  5.100  HC81 CBP 35 
CBP HC82 2HC8 H  0 0 N N N 34.833 -3.023 73.519 2.991  -0.337 3.557  HC82 CBP 36 
CBP H101 1H10 H  0 0 N N N 36.049 -6.636 74.464 3.340  2.392  1.466  H101 CBP 37 
CBP H102 2H10 H  0 0 N N N 36.613 -5.362 73.488 3.165  0.632  1.648  H102 CBP 38 
CBP H111 1H11 H  0 0 N N N 37.874 -5.292 75.683 1.074  1.669  0.789  H111 CBP 39 
CBP H112 2H11 H  0 0 N N N 36.455 -5.367 76.617 0.994  2.693  2.245  H112 CBP 40 
CBP H161 1H16 H  0 0 N N N 40.319 -1.689 76.417 -1.883 -1.451 1.017  H161 CBP 41 
CBP H171 1H17 H  0 0 N N N 42.639 -2.506 76.952 -2.437 -1.715 -1.366 H171 CBP 42 
CBP H191 1H19 H  0 0 N N N 40.877 -5.795 79.384 -1.857 2.478  -1.956 H191 CBP 43 
CBP H201 1H20 H  0 0 N N N 38.618 -4.951 78.846 -1.308 2.733  0.429  H201 CBP 44 
CBP H231 1H23 H  0 0 N N N 44.676 -4.776 80.820 -0.132 0.011  -2.005 H231 CBP 45 
CBP H241 1H24 H  0 0 N N N 45.570 -6.881 81.922 1.997  -0.254 -3.209 H241 CBP 46 
CBP H261 1H26 H  0 0 N N N 43.797 -9.355 78.730 -0.088 -0.157 -6.931 H261 CBP 47 
CBP H271 1H27 H  0 0 N N N 42.899 -7.285 77.605 -2.221 0.102  -5.732 H271 CBP 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 
CBP O1  N2   SING N N 1  
CBP O1  HO1I SING N N 2  
CBP N2  C3   SING N N 3  
CBP N2  HN21 SING N N 4  
CBP C3  O4   DOUB N N 5  
CBP C3  C5   SING N N 6  
CBP C5  C6   SING N N 7  
CBP C5  HC51 SING N N 8  
CBP C5  HC52 SING N N 9  
CBP C6  C7   SING N N 10 
CBP C6  C11  SING N N 11 
CBP C6  S12  SING N N 12 
CBP C7  C8   SING N N 13 
CBP C7  HC71 SING N N 14 
CBP C7  HC72 SING N N 15 
CBP C8  O9   SING N N 16 
CBP C8  HC81 SING N N 17 
CBP C8  HC82 SING N N 18 
CBP O9  C10  SING N N 19 
CBP C10 C11  SING N N 20 
CBP C10 H101 SING N N 21 
CBP C10 H102 SING N N 22 
CBP C11 H111 SING N N 23 
CBP C11 H112 SING N N 24 
CBP S12 O13  DOUB N N 25 
CBP S12 O14  DOUB N N 26 
CBP S12 C15  SING N N 27 
CBP C15 C16  DOUB Y N 28 
CBP C15 C20  SING Y N 29 
CBP C16 C17  SING Y N 30 
CBP C16 H161 SING N N 31 
CBP C17 C18  DOUB Y N 32 
CBP C17 H171 SING N N 33 
CBP C18 C19  SING Y N 34 
CBP C18 O21  SING N N 35 
CBP C19 C20  DOUB Y N 36 
CBP C19 H191 SING N N 37 
CBP C20 H201 SING N N 38 
CBP O21 C22  SING N N 39 
CBP C22 C23  DOUB Y N 40 
CBP C22 C27  SING Y N 41 
CBP C23 C24  SING Y N 42 
CBP C23 H231 SING N N 43 
CBP C24 C25  DOUB Y N 44 
CBP C24 H241 SING N N 45 
CBP C25 C26  SING Y N 46 
CBP C25 CL28 SING N N 47 
CBP C26 C27  DOUB Y N 48 
CBP C26 H261 SING N N 49 
CBP C27 H271 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 
CBP SMILES           ACDLabs              10.04 "O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3"                                                                                   
CBP SMILES_CANONICAL CACTVS               3.341 "ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2"                                                                                 
CBP SMILES           CACTVS               3.341 "ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2"                                                                                 
CBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO"                                                                                   
CBP SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO"                                                                                   
CBP InChI            InChI                1.03  "InChI=1S/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)" 
CBP InChIKey         InChI                1.03  QOPFTBAEAJQKSY-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 
CBP "SYSTEMATIC NAME" ACDLabs              10.04 "2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide" 
CBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[4-(4-chlorophenoxy)phenyl]sulfonyloxan-4-yl]-N-hydroxy-ethanamide"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CBP "Create component"  1999-09-13 RCSB 
CBP "Modify descriptor" 2011-06-04 RCSB 
# 
