data_R92 # _chem_comp.id R92 _chem_comp.name "4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-11 _chem_comp.pdbx_modified_date 2018-01-12 _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 354.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R92 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5NY6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 R92 CL6 CL1 CL 0 0 N N N -31.080 -4.141 6.473 4.394 2.150 0.106 CL6 R92 1 R92 C6 C1 C 0 1 Y N N -29.715 -4.218 5.466 2.888 1.288 0.150 C6 R92 2 R92 C1 C2 C 0 1 Y N N -28.448 -4.243 6.056 2.877 -0.089 0.003 C1 R92 3 R92 S S1 S 0 1 N N N -28.190 -4.187 7.700 4.391 -0.961 -0.229 S R92 4 R92 O1 O1 O 0 1 N N N -27.048 -4.992 7.996 5.282 -0.490 0.772 O1 R92 5 R92 O2 O2 O 0 1 N N N -27.970 -2.845 8.147 4.045 -2.331 -0.380 O2 R92 6 R92 N1 N1 N 0 1 N N N -29.542 -4.810 8.223 5.019 -0.474 -1.682 N1 R92 7 R92 C5 C3 C 0 1 Y N N -29.863 -4.264 4.080 1.703 1.979 0.339 C5 R92 8 R92 C4 C4 C 0 1 Y N N -28.719 -4.338 3.282 0.504 1.299 0.381 C4 R92 9 R92 C3 C5 C 0 1 Y N N -27.448 -4.349 3.883 0.486 -0.089 0.233 C3 R92 10 R92 C2 C6 C 0 1 Y N N -27.303 -4.318 5.254 1.684 -0.780 0.038 C2 R92 11 R92 C C7 C 0 1 N N N -26.219 -4.442 3.069 -0.795 -0.823 0.278 C R92 12 R92 O7 O3 O 0 1 N N N -25.342 -3.541 3.112 -0.808 -2.032 0.149 O7 R92 13 R92 N8 N2 N 0 1 N N N -26.115 -5.554 2.315 -1.950 -0.153 0.463 N8 R92 14 R92 C9 C8 C 0 1 N N S -24.956 -5.809 1.496 -3.220 -0.881 0.507 C9 R92 15 R92 C16 C9 C 0 1 N N N -24.764 -7.343 1.508 -3.491 -1.347 1.939 C16 R92 16 R92 C10 C10 C 0 1 Y N N -25.059 -5.211 0.111 -4.335 0.026 0.055 C10 R92 17 R92 C11 C11 C 0 1 Y N N -24.001 -5.138 -0.805 -5.479 -0.512 -0.517 C11 R92 18 R92 O11 O4 O 0 1 N N N -22.757 -5.606 -0.447 -5.595 -1.857 -0.672 O11 R92 19 R92 C12 C12 C 0 1 Y N N -24.134 -4.606 -2.110 -6.504 0.326 -0.932 C12 R92 20 R92 C14 C13 C 0 1 Y N N -25.370 -4.132 -2.499 -6.384 1.693 -0.774 C14 R92 21 R92 C15 C14 C 0 1 Y N N -26.445 -4.195 -1.622 -5.243 2.227 -0.203 C15 R92 22 R92 C13 C15 C 0 1 Y N N -26.303 -4.728 -0.345 -4.222 1.394 0.216 C13 R92 23 R92 H1 H1 H 0 1 N N N -29.531 -4.841 9.222 4.546 0.180 -2.220 H1 R92 24 R92 H2 H2 H 0 1 N N N -30.309 -4.247 7.916 5.860 -0.843 -1.995 H2 R92 25 R92 H3 H3 H 0 1 N N N -30.845 -4.243 3.631 1.718 3.053 0.453 H3 R92 26 R92 H4 H4 H 0 1 N N N -28.810 -4.387 2.207 -0.419 1.839 0.533 H4 R92 27 R92 H5 H5 H 0 1 N N N -26.321 -4.351 5.702 1.676 -1.853 -0.078 H5 R92 28 R92 H6 H6 H 0 1 N N N -26.861 -6.220 2.324 -1.940 0.812 0.566 H6 R92 29 R92 H7 H7 H 0 1 N N N -24.077 -5.366 1.986 -3.166 -1.747 -0.153 H7 R92 30 R92 H8 H8 H 0 1 N N N -24.699 -7.697 2.548 -4.436 -1.889 1.972 H8 R92 31 R92 H9 H9 H 0 1 N N N -25.619 -7.823 1.011 -2.684 -2.003 2.266 H9 R92 32 R92 H10 H10 H 0 1 N N N -23.837 -7.601 0.974 -3.545 -0.481 2.599 H10 R92 33 R92 H11 H11 H 0 1 N N N -22.787 -5.937 0.443 -6.001 -2.306 0.083 H11 R92 34 R92 H12 H12 H 0 1 N N N -23.290 -4.572 -2.783 -7.395 -0.090 -1.379 H12 R92 35 R92 H13 H13 H 0 1 N N N -25.501 -3.712 -3.485 -7.181 2.346 -1.097 H13 R92 36 R92 H14 H14 H 0 1 N N N -27.409 -3.823 -1.937 -5.151 3.296 -0.080 H14 R92 37 R92 H15 H15 H 0 1 N N N -27.161 -4.773 0.309 -3.332 1.813 0.662 H15 R92 38 # 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 R92 C14 C12 DOUB Y N 1 R92 C14 C15 SING Y N 2 R92 C12 C11 SING Y N 3 R92 C15 C13 DOUB Y N 4 R92 C11 O11 SING N N 5 R92 C11 C10 DOUB Y N 6 R92 C13 C10 SING Y N 7 R92 C10 C9 SING N N 8 R92 C9 C16 SING N N 9 R92 C9 N8 SING N N 10 R92 N8 C SING N N 11 R92 C O7 DOUB N N 12 R92 C C3 SING N N 13 R92 C4 C3 DOUB Y N 14 R92 C4 C5 SING Y N 15 R92 C3 C2 SING Y N 16 R92 C5 C6 DOUB Y N 17 R92 C2 C1 DOUB Y N 18 R92 C6 C1 SING Y N 19 R92 C6 CL6 SING N N 20 R92 C1 S SING N N 21 R92 S O1 DOUB N N 22 R92 S O2 DOUB N N 23 R92 S N1 SING N N 24 R92 N1 H1 SING N N 25 R92 N1 H2 SING N N 26 R92 C5 H3 SING N N 27 R92 C4 H4 SING N N 28 R92 C2 H5 SING N N 29 R92 N8 H6 SING N N 30 R92 C9 H7 SING N N 31 R92 C16 H8 SING N N 32 R92 C16 H9 SING N N 33 R92 C16 H10 SING N N 34 R92 O11 H11 SING N N 35 R92 C12 H12 SING N N 36 R92 C14 H13 SING N N 37 R92 C15 H14 SING N N 38 R92 C13 H15 SING N N 39 # 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 R92 InChI InChI 1.03 "InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m0/s1" R92 InChIKey InChI 1.03 YTZRBQIEUYQFPK-VIFPVBQESA-N R92 SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O" R92 SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O" R92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl" R92 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl" # 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 R92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R92 "Create component" 2017-05-11 EBI R92 "Initial release" 2018-01-17 RCSB #