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 
# 
