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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h25H 
870 InChIKey         InChI                1.02b GAYYMURZGLJDCT-LNNLXFCOCV                                                                                                                             
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                                                                                              
# 
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 
# 
