data_8P9
# 
_chem_comp.id                                    8P9 
_chem_comp.name                                  "5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-24 
_chem_comp.pdbx_modified_date                    2018-06-08 
_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                        382.819 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8P9 
_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        5Y8C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
8P9 CAM  C1  C  0 1 N N N 13.924 9.230  4.156  -1.815 3.789  1.851  CAM  8P9 1  
8P9 OAL  O1  O  0 1 N N N 12.853 9.346  3.185  -1.182 3.101  0.770  OAL  8P9 2  
8P9 CAB  C2  C  0 1 Y N N 12.799 8.427  2.177  -1.691 1.888  0.428  CAB  8P9 3  
8P9 CAC  C3  C  0 1 Y N N 13.802 7.504  1.877  -2.773 1.378  1.120  CAC  8P9 4  
8P9 CAD  C4  C  0 1 Y N N 13.621 6.668  0.857  -3.296 0.139  0.774  CAD  8P9 5  
8P9 OAG  O2  O  0 1 Y N N 14.509 5.709  0.403  -4.319 -0.599 1.253  OAG  8P9 6  
8P9 NAH  N1  N  0 1 Y N N 13.771 5.046  -0.706 -4.413 -1.803 0.518  NAH  8P9 7  
8P9 CAI  C5  C  0 1 Y N N 12.606 5.682  -0.812 -3.488 -1.833 -0.392 CAI  8P9 8  
8P9 CAJ  C6  C  0 1 N N N 11.571 5.298  -1.855 -3.249 -2.943 -1.383 CAJ  8P9 9  
8P9 CAE  C7  C  0 1 Y N N 12.477 6.634  0.112  -2.720 -0.590 -0.280 CAE  8P9 10 
8P9 CAF  C8  C  0 1 Y N N 11.488 7.534  0.352  -1.625 -0.068 -0.976 CAF  8P9 11 
8P9 CAA  C9  C  0 1 Y N N 11.621 8.441  1.419  -1.119 1.167  -0.625 CAA  8P9 12 
8P9 NAK  N2  N  0 1 N N N 10.718 9.415  1.742  -0.022 1.695  -1.319 NAK  8P9 13 
8P9 SAN  S1  S  0 1 N N N 9.169  9.010  2.247  1.175  0.689  -1.866 SAN  8P9 14 
8P9 OAO  O3  O  0 1 N N N 8.648  8.015  1.290  0.531  -0.321 -2.631 OAO  8P9 15 
8P9 OAP  O4  O  0 1 N N N 8.364  10.243 2.403  2.197  1.527  -2.388 OAP  8P9 16 
8P9 CAQ  C10 C  0 1 Y N N 9.332  8.230  3.788  1.862  -0.116 -0.458 CAQ  8P9 17 
8P9 CAV  C11 C  0 1 Y N N 8.951  6.903  3.907  1.740  -1.485 -0.316 CAV  8P9 18 
8P9 CAU  C12 C  0 1 Y N N 9.086  6.266  5.114  2.280  -2.118 0.789  CAU  8P9 19 
8P9 CLAY CL1 CL 0 0 N N N 8.604  4.655  5.244  2.126  -3.839 0.964  CLAY 8P9 20 
8P9 CAT  C13 C  0 1 Y N N 9.599  6.919  6.222  2.943  -1.382 1.755  CAT  8P9 21 
8P9 CAS  C14 C  0 1 Y N N 9.990  8.238  6.112  3.066  -0.013 1.618  CAS  8P9 22 
8P9 CAR  C15 C  0 1 Y N N 9.868  8.904  4.881  2.531  0.623  0.507  CAR  8P9 23 
8P9 OAW  O5  O  0 1 N N N 10.207 10.221 4.693  2.657  1.969  0.367  OAW  8P9 24 
8P9 CAX  C16 C  0 1 N N N 10.798 10.966 5.774  3.358  2.665  1.399  CAX  8P9 25 
8P9 H1   H1  H  0 1 N N N 13.834 10.035 4.900  -2.861 3.969  1.604  H1   8P9 26 
8P9 H2   H2  H  0 1 N N N 13.857 8.255  4.661  -1.755 3.181  2.754  H2   8P9 27 
8P9 H3   H3  H  0 1 N N N 14.894 9.311  3.643  -1.312 4.741  2.020  H3   8P9 28 
8P9 H4   H4  H  0 1 N N N 14.709 7.469  2.462  -3.211 1.942  1.929  H4   8P9 29 
8P9 H5   H5  H  0 1 N N N 11.949 4.457  -2.455 -3.830 -2.755 -2.286 H5   8P9 30 
8P9 H6   H6  H  0 1 N N N 10.638 5.000  -1.354 -2.189 -2.982 -1.636 H6   8P9 31 
8P9 H7   H7  H  0 1 N N N 11.376 6.158  -2.512 -3.553 -3.893 -0.945 H7   8P9 32 
8P9 H8   H8  H  0 1 N N N 10.606 7.553  -0.272 -1.181 -0.627 -1.786 H8   8P9 33 
8P9 H9   H9  H  0 1 N N N 11.128 9.952  2.479  0.037  2.650  -1.480 H9   8P9 34 
8P9 H10  H10 H  0 1 N N N 8.550  6.374  3.055  1.223  -2.062 -1.069 H10  8P9 35 
8P9 H11  H11 H  0 1 N N N 9.692  6.400  7.165  3.364  -1.878 2.618  H11  8P9 36 
8P9 H12  H12 H  0 1 N N N 10.389 8.757  6.971  3.583  0.561  2.372  H12  8P9 37 
8P9 H13  H13 H  0 1 N N N 11.001 11.995 5.443  4.376  2.282  1.469  H13  8P9 38 
8P9 H14  H14 H  0 1 N N N 10.105 10.986 6.628  3.386  3.730  1.164  H14  8P9 39 
8P9 H15  H15 H  0 1 N N N 11.740 10.486 6.078  2.847  2.516  2.350  H15  8P9 40 
# 
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 
8P9 CAJ CAI  SING N N 1  
8P9 CAI NAH  DOUB Y N 2  
8P9 CAI CAE  SING Y N 3  
8P9 NAH OAG  SING Y N 4  
8P9 CAE CAF  DOUB Y N 5  
8P9 CAE CAD  SING Y N 6  
8P9 CAF CAA  SING Y N 7  
8P9 OAG CAD  SING Y N 8  
8P9 CAD CAC  DOUB Y N 9  
8P9 OAO SAN  DOUB N N 10 
8P9 CAA NAK  SING N N 11 
8P9 CAA CAB  DOUB Y N 12 
8P9 NAK SAN  SING N N 13 
8P9 CAC CAB  SING Y N 14 
8P9 CAB OAL  SING N N 15 
8P9 SAN OAP  DOUB N N 16 
8P9 SAN CAQ  SING N N 17 
8P9 OAL CAM  SING N N 18 
8P9 CAQ CAV  SING Y N 19 
8P9 CAQ CAR  DOUB Y N 20 
8P9 CAV CAU  DOUB Y N 21 
8P9 OAW CAR  SING N N 22 
8P9 OAW CAX  SING N N 23 
8P9 CAR CAS  SING Y N 24 
8P9 CAU CLAY SING N N 25 
8P9 CAU CAT  SING Y N 26 
8P9 CAS CAT  DOUB Y N 27 
8P9 CAM H1   SING N N 28 
8P9 CAM H2   SING N N 29 
8P9 CAM H3   SING N N 30 
8P9 CAC H4   SING N N 31 
8P9 CAJ H5   SING N N 32 
8P9 CAJ H6   SING N N 33 
8P9 CAJ H7   SING N N 34 
8P9 CAF H8   SING N N 35 
8P9 NAK H9   SING N N 36 
8P9 CAV H10  SING N N 37 
8P9 CAT H11  SING N N 38 
8P9 CAS H12  SING N N 39 
8P9 CAX H13  SING N N 40 
8P9 CAX H14  SING N N 41 
8P9 CAX H15  SING N N 42 
# 
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 
8P9 InChI            InChI                1.03  "InChI=1S/C16H15ClN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3" 
8P9 InChIKey         InChI                1.03  GQQJZVWZPCHJLA-UHFFFAOYSA-N                                                                                        
8P9 SMILES_CANONICAL CACTVS               3.385 "COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)ccc3OC"                                                                     
8P9 SMILES           CACTVS               3.385 "COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)ccc3OC"                                                                     
8P9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Cl"                                                                     
8P9 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)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 
8P9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-2-methoxy-~{N}-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)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 
8P9 "Create component" 2017-08-24 PDBJ 
8P9 "Initial release"  2018-06-13 RCSB 
# 
