data_LZ4
# 
_chem_comp.id                                    LZ4 
_chem_comp.name                                  4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H9 Cl N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        284.722 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZ4 
_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        2VTJ 
_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 
LZ4 N1   N1   N  0 1 N N N 33.728 10.715 65.998 33.728 10.715 65.998 N1   LZ4 1  
LZ4 S2   S2   S  0 1 N N N 33.390 10.423 64.460 33.390 10.423 64.460 S2   LZ4 2  
LZ4 O3   O3   O  0 1 N N N 33.162 11.688 63.811 33.162 11.688 63.811 O3   LZ4 3  
LZ4 O4   O4   O  0 1 N N N 34.420 9.550  63.949 34.420 9.550  63.949 O4   LZ4 4  
LZ4 C5   C5   C  0 1 Y N N 31.874 9.519  64.405 31.874 9.519  64.405 C5   LZ4 5  
LZ4 C6   C6   C  0 1 Y N N 30.673 10.196 64.254 30.673 10.196 64.254 C6   LZ4 6  
LZ4 C7   C7   C  0 1 Y N N 29.493 9.486  64.202 29.493 9.486  64.202 C7   LZ4 7  
LZ4 C8   C8   C  0 1 Y N N 29.499 8.095  64.310 29.499 8.095  64.310 C8   LZ4 8  
LZ4 N9   N9   N  0 1 N N N 28.295 7.375  64.267 28.295 7.375  64.267 N9   LZ4 9  
LZ4 C10  C10  C  0 1 Y N N 28.036 6.005  64.384 28.036 6.005  64.384 C10  LZ4 10 
LZ4 C11  C11  C  0 1 Y N N 28.765 5.159  65.209 28.765 5.159  65.209 C11  LZ4 11 
LZ4 N12  N12  N  0 1 Y N N 28.496 3.855  65.306 28.496 3.855  65.306 N12  LZ4 12 
LZ4 C13  C13  C  0 1 Y N N 27.479 3.399  64.571 27.479 3.399  64.571 C13  LZ4 13 
LZ4 C14  C14  C  0 1 Y N N 26.759 4.254  63.764 26.759 4.254  63.764 C14  LZ4 14 
LZ4 CL1  CL1  CL 0 0 N N N 25.445 3.636  62.815 25.445 3.636  62.815 CL1  LZ4 15 
LZ4 N16  N16  N  0 1 Y N N 27.011 5.558  63.641 27.011 5.558  63.641 N16  LZ4 16 
LZ4 C17  C17  C  0 1 Y N N 30.711 7.429  64.473 30.711 7.429  64.473 C17  LZ4 17 
LZ4 C18  C18  C  0 1 Y N N 31.891 8.139  64.522 31.891 8.139  64.522 C18  LZ4 18 
LZ4 H1N1 1H1N H  0 0 N N N 34.719 10.776 66.116 34.719 10.776 66.116 H1N1 LZ4 19 
LZ4 H1N2 2H1N H  0 0 N N N 33.306 11.579 66.274 33.306 11.579 66.274 H1N2 LZ4 20 
LZ4 H6   H6   H  0 1 N N N 30.663 11.273 64.178 30.663 11.273 64.178 H6   LZ4 21 
LZ4 H18  H18  H  0 1 N N N 32.829 7.619  64.652 32.829 7.620  64.652 H18  LZ4 22 
LZ4 H7   H7   H  0 1 N N N 28.557 10.010 64.077 28.557 10.010 64.077 H7   LZ4 23 
LZ4 H9   H9   H  0 1 N N N 27.481 7.939  64.129 27.481 7.939  64.129 H9   LZ4 24 
LZ4 H17  H17  H  0 1 N N N 30.726 6.353  64.561 30.726 6.353  64.561 H17  LZ4 25 
LZ4 H11  H11  H  0 1 N N N 29.577 5.569  65.792 29.576 5.569  65.791 H11  LZ4 26 
LZ4 H13  H13  H  0 1 N N N 27.218 2.352  64.609 27.218 2.352  64.609 H13  LZ4 27 
# 
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 
LZ4 N1  S2   SING N N 1  
LZ4 S2  O3   DOUB N N 2  
LZ4 S2  O4   DOUB N N 3  
LZ4 S2  C5   SING N N 4  
LZ4 C5  C6   SING N N 5  
LZ4 C5  C18  DOUB N N 6  
LZ4 C6  C7   DOUB Y N 7  
LZ4 C7  C8   SING Y N 8  
LZ4 C8  N9   SING Y N 9  
LZ4 C8  C17  DOUB N N 10 
LZ4 N9  C10  SING Y N 11 
LZ4 C10 C11  SING N N 12 
LZ4 C10 N16  DOUB N N 13 
LZ4 C11 N12  DOUB Y N 14 
LZ4 N12 C13  SING N N 15 
LZ4 C13 C14  DOUB N N 16 
LZ4 C14 CL1  SING Y N 17 
LZ4 C14 N16  SING Y N 18 
LZ4 C17 C18  SING Y N 19 
LZ4 N1  H1N1 SING N N 20 
LZ4 N1  H1N2 SING Y N 21 
LZ4 C6  H6   SING Y N 22 
LZ4 C18 H18  SING N N 23 
LZ4 C7  H7   SING N N 24 
LZ4 N9  H9   SING Y N 25 
LZ4 C17 H17  SING Y N 26 
LZ4 C11 H11  SING N N 27 
LZ4 C13 H13  SING N N 28 
# 
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 
LZ4 SMILES           ACDLabs              10.04 Clc2nc(Nc1ccc(cc1)S(=O)(=O)N)cnc2                                                                               
LZ4 InChI            InChI                1.02b InChI=1/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)/f/h14H,12H2 
LZ4 InChIKey         InChI                1.02b RSNSGNZRUMHXAY-RWJRRMEYCI                                                                                       
LZ4 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1                                                                             
LZ4 SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1                                                                             
LZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2cncc(n2)Cl)S(=O)(=O)N                                                                               
LZ4 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2cncc(n2)Cl)S(=O)(=O)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 
LZ4 "SYSTEMATIC NAME" ACDLabs              10.04 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide 
LZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide 
# 
