data_A74
# 
_chem_comp.id                                    A74 
_chem_comp.name                                  2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 Cl2 N3 O5 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                        480.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A74 
_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        2FIE 
_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 
A74 C    C    C  0 1 Y N N 12.851 -18.705 18.697 3.821  -1.379 -2.156 C    A74 1  
A74 C1   C1   C  0 1 Y N N 12.338 -17.512 19.263 4.430  -0.143 -2.258 C1   A74 2  
A74 C2   C2   C  0 1 Y N N 13.231 -16.492 19.661 4.482  0.696  -1.158 C2   A74 3  
A74 C3   C3   C  0 1 Y N N 14.655 -16.638 19.504 3.924  0.297  0.043  C3   A74 4  
A74 C4   C4   C  0 1 Y N N 15.179 -17.853 18.930 3.315  -0.939 0.145  C4   A74 5  
A74 C5   C5   C  0 1 Y N N 14.271 -18.874 18.532 3.268  -1.780 -0.952 C5   A74 6  
A74 S    S    S  0 1 N N N 16.960 -18.016 18.738 2.604  -1.447 1.675  S    A74 7  
A74 O1   O1   O  0 1 N N N 17.578 -16.818 19.195 3.093  -2.761 1.911  O1   A74 8  
A74 O2   O2   O  0 1 N N N 17.192 -18.374 17.357 2.755  -0.343 2.557  O2   A74 9  
A74 N    N    N  0 1 N N N 17.511 -19.251 19.653 0.974  -1.611 1.434  N    A74 10 
A74 C6   C6   C  0 1 Y N N 17.783 -19.163 21.119 0.215  -0.514 1.093  C6   A74 11 
A74 N1   N1   N  0 1 Y N N 17.630 -18.046 21.913 0.660  0.716  1.031  N1   A74 12 
A74 C7   C7   C  0 1 Y N N 17.970 -18.460 23.179 -0.366 1.532  0.663  C7   A74 13 
A74 C8   C8   C  0 1 Y N N 17.964 -17.716 24.334 -0.470 2.907  0.444  C8   A74 14 
A74 C9   C9   C  0 1 Y N N 18.347 -18.334 25.564 -1.682 3.457  0.067  C9   A74 15 
A74 C10  C10  C  0 1 Y N N 18.716 -19.714 25.567 -2.801 2.650  -0.090 C10  A74 16 
A74 C11  C11  C  0 1 Y N N 18.733 -20.518 24.395 -2.711 1.277  0.119  C11  A74 17 
A74 C12  C12  C  0 1 Y N N 18.327 -19.843 23.113 -1.492 0.714  0.499  C12  A74 18 
A74 O3   O3   O  0 1 Y N N 18.223 -20.287 21.841 -1.090 -0.549 0.775  O3   A74 19 
A74 CL2  CL2  CL 0 0 N N N 12.580 -15.037 20.347 5.249  2.248  -1.286 CL2  A74 20 
A74 CL1  CL1  CL 0 0 N N N 14.830 -20.373 17.817 2.502  -3.333 -0.824 CL1  A74 21 
A74 O4   O4   O  0 1 N N N 18.320 -17.550 26.722 -1.780 4.796  -0.145 O4   A74 22 
A74 C13  C13  C  0 1 N N N 18.888 -16.260 26.695 -0.484 5.349  0.098  C13  A74 23 
A74 C14  C14  C  0 1 Y N N 19.551 -24.313 23.642 -6.204 -0.079 0.365  C14  A74 24 
A74 C15  C15  C  0 1 Y N N 19.846 -24.751 24.949 -6.059 -1.213 -0.426 C15  A74 25 
A74 N2   N2   N  0 1 Y N N 19.804 -23.881 26.016 -4.899 -1.502 -0.993 N2   A74 26 
A74 C16  C16  C  0 1 Y N N 19.463 -22.561 25.805 -3.840 -0.733 -0.838 C16  A74 27 
A74 C17  C17  C  0 1 Y N N 19.135 -22.019 24.524 -3.906 0.417  -0.056 C17  A74 28 
A74 C18  C18  C  0 1 Y N N 19.192 -22.941 23.431 -5.118 0.753  0.557  C18  A74 29 
A74 O5   O5   O  0 1 N N N 20.181 -26.099 25.124 -7.122 -2.034 -0.619 O5   A74 30 
A74 C19  C19  C  0 1 N N N 19.524 -26.731 26.235 -6.674 -3.098 -1.462 C19  A74 31 
A74 H    H    H  0 1 N N N 12.175 -19.489 18.389 3.780  -2.033 -3.014 H    A74 32 
A74 H1   H1   H  0 1 N N N 11.273 -17.383 19.389 4.866  0.169  -3.195 H1   A74 33 
A74 H3   H3   H  0 1 N N N 15.323 -15.847 19.812 3.965  0.952  0.901  H3   A74 34 
A74 HN   HN   H  0 1 N N N 17.678 -20.127 19.201 0.554  -2.479 1.533  HN   A74 35 
A74 H8   H8   H  0 1 N N N 17.673 -16.676 24.312 0.396  3.541  0.569  H8   A74 36 
A74 H10  H10  H  0 1 N N N 18.996 -20.169 26.506 -3.743 3.089  -0.384 H10  A74 37 
A74 H131 1H13 H  0 0 N N N 18.213 -15.574 26.162 -0.513 6.427  -0.060 H131 A74 38 
A74 H132 2H13 H  0 0 N N N 19.858 -16.297 26.177 -0.187 5.140  1.126  H132 A74 39 
A74 H133 3H13 H  0 0 N N N 19.036 -15.902 27.725 0.236  4.900  -0.586 H133 A74 40 
A74 H14  H14  H  0 1 N N N 19.595 -25.001 22.811 -7.155 0.149  0.823  H14  A74 41 
A74 H16  H16  H  0 1 N N N 19.443 -21.899 26.658 -2.910 -1.001 -1.317 H16  A74 42 
A74 H18  H18  H  0 1 N N N 18.961 -22.599 22.433 -5.202 1.641  1.167  H18  A74 43 
A74 H191 1H19 H  0 0 N N N 19.111 -27.699 25.914 -6.324 -2.688 -2.410 H191 A74 44 
A74 H192 2H19 H  0 0 N N N 18.709 -26.085 26.594 -5.858 -3.629 -0.973 H192 A74 45 
A74 H193 3H19 H  0 0 N N N 20.249 -26.892 27.047 -7.498 -3.787 -1.646 H193 A74 46 
# 
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 
A74 C   C1   SING Y N 1  
A74 C   C5   DOUB Y N 2  
A74 C   H    SING N N 3  
A74 C1  C2   DOUB Y N 4  
A74 C1  H1   SING N N 5  
A74 C2  C3   SING Y N 6  
A74 C2  CL2  SING N N 7  
A74 C3  C4   DOUB Y N 8  
A74 C3  H3   SING N N 9  
A74 C4  C5   SING Y N 10 
A74 C4  S    SING N N 11 
A74 C5  CL1  SING N N 12 
A74 S   O1   DOUB N N 13 
A74 S   O2   DOUB N N 14 
A74 S   N    SING N N 15 
A74 N   C6   SING N N 16 
A74 N   HN   SING N N 17 
A74 C6  N1   DOUB Y N 18 
A74 C6  O3   SING Y N 19 
A74 N1  C7   SING Y N 20 
A74 C7  C8   SING Y N 21 
A74 C7  C12  DOUB Y N 22 
A74 C8  C9   DOUB Y N 23 
A74 C8  H8   SING N N 24 
A74 C9  C10  SING Y N 25 
A74 C9  O4   SING N N 26 
A74 C10 C11  DOUB Y N 27 
A74 C10 H10  SING N N 28 
A74 C11 C12  SING Y N 29 
A74 C11 C17  SING N N 30 
A74 C12 O3   SING Y N 31 
A74 O4  C13  SING N N 32 
A74 C13 H131 SING N N 33 
A74 C13 H132 SING N N 34 
A74 C13 H133 SING N N 35 
A74 C14 C15  SING Y N 36 
A74 C14 C18  DOUB Y N 37 
A74 C14 H14  SING N N 38 
A74 C15 N2   DOUB Y N 39 
A74 C15 O5   SING N N 40 
A74 N2  C16  SING Y N 41 
A74 C16 C17  DOUB Y N 42 
A74 C16 H16  SING N N 43 
A74 C17 C18  SING Y N 44 
A74 C18 H18  SING N N 45 
A74 O5  C19  SING N N 46 
A74 C19 H191 SING N N 47 
A74 C19 H192 SING N N 48 
A74 C19 H193 SING N N 49 
# 
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 
A74 SMILES           ACDLabs              10.04 Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(OC)cc(c3o2)c4ccc(OC)nc4                                                                                             
A74 InChI            InChI                1.02b InChI=1/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)/f/h25H 
A74 InChIKey         InChI                1.02b KOKQLKWXOFRTHE-LNNLXFCOCR                                                                                                                             
A74 SMILES_CANONICAL CACTVS               3.341 COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4ccc(OC)nc4                                                                                             
A74 SMILES           CACTVS               3.341 COc1cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1)c4ccc(OC)nc4                                                                                             
A74 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4Cl)Cl)OC                                                                                               
A74 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4Cl)Cl)OC                                                                                               
# 
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 
A74 "SYSTEMATIC NAME" ACDLabs              10.04 2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzenesulfonamide 
A74 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzenesulfonamide 
# 
