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 #