data_870 # _chem_comp.id 870 _chem_comp.name "N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Cl2 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-25 _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 ? _chem_comp.formula_weight 464.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 870 _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 2FIX _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 870 C C C 0 1 Y N N 49.439 -7.419 22.765 3.926 -0.824 -2.116 C 870 1 870 C1 C1 C 0 1 Y N N 48.042 -7.184 22.855 4.356 0.488 -2.068 C1 870 2 870 C2 C2 C 0 1 Y N N 47.555 -5.864 22.966 4.221 1.218 -0.901 C2 870 3 870 C3 C3 C 0 1 Y N N 48.412 -4.791 22.992 3.655 0.634 0.219 C3 870 4 870 C4 C4 C 0 1 Y N N 49.813 -4.977 22.911 3.225 -0.678 0.171 C4 870 5 870 C5 C5 C 0 1 Y N N 50.338 -6.312 22.794 3.365 -1.410 -0.994 C5 870 6 870 S S S 0 1 N N N 50.806 -3.523 22.968 2.505 -1.422 1.597 S 870 7 870 O1 O1 O 0 1 N N N 49.939 -2.367 23.047 3.163 -2.671 1.755 O1 870 8 870 O2 O2 O 0 1 N N N 51.718 -3.561 21.849 2.442 -0.395 2.577 O2 870 9 870 N N N 0 1 N N N 51.701 -3.539 24.335 0.932 -1.785 1.225 N 870 10 870 C6 C6 C 0 1 Y N N 51.182 -3.136 25.675 0.046 -0.776 0.924 C6 870 11 870 N1 N1 N 0 1 Y N N 49.894 -2.730 25.971 0.311 0.503 0.999 N1 870 12 870 C7 C7 C 0 1 Y N N 49.907 -2.439 27.298 -0.798 1.201 0.628 C7 870 13 870 C8 C8 C 0 1 Y N N 48.850 -1.978 28.047 -1.085 2.563 0.520 C8 870 14 870 C9 C9 C 0 1 Y N N 49.025 -1.708 29.395 -2.339 2.973 0.103 C9 870 15 870 C10 C10 C 0 1 Y N N 50.306 -1.910 29.999 -3.318 2.038 -0.203 C10 870 16 870 C11 C11 C 0 1 Y N N 51.408 -2.385 29.242 -3.044 0.677 -0.106 C11 870 17 870 C12 C12 C 0 1 Y N N 51.185 -2.673 27.786 -1.782 0.254 0.313 C12 870 18 870 O3 O3 O 0 1 Y N N 51.982 -3.107 26.799 -1.220 -0.961 0.510 O3 870 19 870 CL2 CL2 CL 0 0 N N N 45.871 -5.585 23.072 4.762 2.867 -0.840 CL2 870 20 870 CL1 CL1 CL 0 0 N N N 52.049 -6.645 22.678 2.825 -3.059 -1.055 CL1 870 21 870 O4 O4 O 0 1 N N N 47.885 -1.223 30.057 -2.616 4.300 -0.001 O4 870 22 870 C13 C13 C 0 1 N N N 48.042 -0.798 31.397 -1.430 5.001 0.382 C13 870 23 870 C14 C14 C 0 1 Y N N 55.192 -3.213 29.812 -4.776 -2.299 -1.619 C14 870 24 870 C15 C15 C 0 1 Y N N 55.375 -2.877 31.168 -6.040 -2.188 -1.072 C15 870 25 870 C19 C19 C 0 1 Y N N 54.294 -2.383 31.921 -6.338 -1.142 -0.206 C19 870 26 870 C16 C16 C 0 1 Y N N 53.011 -2.229 31.316 -5.362 -0.210 0.115 C16 870 27 870 C17 C17 C 0 1 Y N N 52.799 -2.563 29.935 -4.090 -0.319 -0.441 C17 870 28 870 C18 C18 C 0 1 Y N N 53.923 -3.051 29.215 -3.801 -1.372 -1.308 C18 870 29 870 N2 N2 N 0 1 N N N 54.471 -2.059 33.224 -7.616 -1.033 0.345 N2 870 30 870 H H H 0 1 N N N 49.818 -8.426 22.675 4.031 -1.394 -3.027 H 870 31 870 H1 H1 H 0 1 N N N 47.352 -8.015 22.839 4.797 0.943 -2.942 H1 870 32 870 H3 H3 H 0 1 N N N 48.011 -3.791 23.075 3.549 1.204 1.130 H3 870 33 870 HN HN H 0 1 N N N 52.653 -3.837 24.270 0.636 -2.709 1.219 HN 870 34 870 H8 H8 H 0 1 N N N 47.885 -1.827 27.586 -0.329 3.296 0.761 H8 870 35 870 H10 H10 H 0 1 N N N 50.437 -1.697 31.050 -4.294 2.368 -0.527 H10 870 36 870 H131 1H13 H 0 0 N N N 47.190 -0.164 31.682 -1.169 4.739 1.407 H131 870 37 870 H132 2H13 H 0 0 N N N 48.975 -0.224 31.492 -0.613 4.722 -0.283 H132 870 38 870 H133 3H13 H 0 0 N N N 48.083 -1.676 32.058 -1.605 6.074 0.314 H133 870 39 870 H14 H14 H 0 1 N N N 56.020 -3.593 29.231 -4.550 -3.113 -2.292 H14 870 40 870 H15 H15 H 0 1 N N N 56.344 -2.999 31.629 -6.799 -2.915 -1.318 H15 870 41 870 H16 H16 H 0 1 N N N 52.187 -1.856 31.905 -5.591 0.604 0.788 H16 870 42 870 H18 H18 H 0 1 N N N 53.802 -3.307 28.173 -2.814 -1.462 -1.738 H18 870 43 870 HN21 1HN2 H 0 0 N N N 55.324 -1.548 33.327 -8.297 -1.688 0.124 HN21 870 44 870 HN22 2HN2 H 0 0 N N N 54.515 -2.894 33.773 -7.824 -0.303 0.950 HN22 870 45 # 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 870 C C1 SING Y N 1 870 C C5 DOUB Y N 2 870 C H SING N N 3 870 C1 C2 DOUB Y N 4 870 C1 H1 SING N N 5 870 C2 C3 SING Y N 6 870 C2 CL2 SING N N 7 870 C3 C4 DOUB Y N 8 870 C3 H3 SING N N 9 870 C4 C5 SING Y N 10 870 C4 S SING N N 11 870 C5 CL1 SING N N 12 870 S O1 DOUB N N 13 870 S O2 DOUB N N 14 870 S N SING N N 15 870 N C6 SING N N 16 870 N HN SING N N 17 870 C6 N1 DOUB Y N 18 870 C6 O3 SING Y N 19 870 N1 C7 SING Y N 20 870 C7 C8 SING Y N 21 870 C7 C12 DOUB Y N 22 870 C8 C9 DOUB Y N 23 870 C8 H8 SING N N 24 870 C9 C10 SING Y N 25 870 C9 O4 SING N N 26 870 C10 C11 DOUB Y N 27 870 C10 H10 SING N N 28 870 C11 C12 SING Y N 29 870 C11 C17 SING Y N 30 870 C12 O3 SING Y N 31 870 O4 C13 SING N N 32 870 C13 H131 SING N N 33 870 C13 H132 SING N N 34 870 C13 H133 SING N N 35 870 C14 C15 SING Y N 36 870 C14 C18 DOUB Y N 37 870 C14 H14 SING N N 38 870 C15 C19 DOUB Y N 39 870 C15 H15 SING N N 40 870 C19 C16 SING Y N 41 870 C19 N2 SING N N 42 870 C16 C17 DOUB Y N 43 870 C16 H16 SING N N 44 870 C17 C18 SING Y N 45 870 C18 H18 SING N N 46 870 N2 HN21 SING N N 47 870 N2 HN22 SING N N 48 # 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 870 SMILES ACDLabs 10.04 "Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(OC)cc(c3o2)c4cccc(N)c4" 870 SMILES_CANONICAL CACTVS 3.341 "COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4" 870 SMILES CACTVS 3.341 "COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4" 870 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl)c4cccc(c4)N" 870 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl)c4cccc(c4)N" 870 InChI InChI 1.03 "InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)" 870 InChIKey InChI 1.03 GAYYMURZGLJDCT-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 870 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide" 870 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichloro-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 870 "Create component" 2006-01-25 RCSB 870 "Modify aromatic_flag" 2011-06-04 RCSB 870 "Modify descriptor" 2011-06-04 RCSB #