data_LZ2
# 
_chem_comp.id                                    LZ2 
_chem_comp.name                                  5-hydroxynaphthalene-1-sulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H9 N O3 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                        223.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LZ2 
_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        2VTH 
_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 
LZ2 N1   N1   N 0 1 N N N 26.507 7.694 60.176 26.507 7.694 60.176 N1   LZ2 1  
LZ2 S2   S2   S 0 1 N N N 26.368 8.503 61.554 26.368 8.503 61.554 S2   LZ2 2  
LZ2 O3   O3   O 0 1 N N N 27.094 9.737 61.406 27.094 9.737 61.406 O3   LZ2 3  
LZ2 O4   O4   O 0 1 N N N 24.973 8.545 61.891 24.973 8.545 61.891 O4   LZ2 4  
LZ2 C5   C5   C 0 1 Y N N 27.184 7.576 62.815 27.184 7.576 62.815 C5   LZ2 5  
LZ2 C6   C6   C 0 1 Y N N 28.195 8.206 63.532 28.195 8.206 63.532 C6   LZ2 6  
LZ2 C7   C7   C 0 1 Y N N 28.879 7.525 64.512 28.879 7.525 64.512 C7   LZ2 7  
LZ2 C8   C8   C 0 1 Y N N 28.563 6.207 64.796 28.563 6.207 64.796 C8   LZ2 8  
LZ2 C9   C9   C 0 1 Y N N 27.549 5.541 64.097 27.549 5.541 64.097 C9   LZ2 9  
LZ2 C10  C10  C 0 1 Y N N 27.216 4.199 64.362 27.216 4.199 64.362 C10  LZ2 10 
LZ2 O11  O11  O 0 1 N N N 27.902 3.538 65.327 27.902 3.538 65.327 O11  LZ2 11 
LZ2 C12  C12  C 0 1 Y N N 26.206 3.571 63.651 26.206 3.571 63.651 C12  LZ2 12 
LZ2 C13  C13  C 0 1 Y N N 25.524 4.255 62.663 25.524 4.255 62.663 C13  LZ2 13 
LZ2 C14  C14  C 0 1 Y N N 25.843 5.569 62.376 25.843 5.569 62.376 C14  LZ2 14 
LZ2 C15  C15  C 0 1 Y N N 26.851 6.239 63.081 26.851 6.239 63.081 C15  LZ2 15 
LZ2 H1N1 1H1N H 0 0 N N N 26.536 8.339 59.412 26.536 8.339 59.412 H1N1 LZ2 16 
LZ2 H1N2 2H1N H 0 0 N N N 27.349 7.155 60.189 27.349 7.155 60.189 H1N2 LZ2 17 
LZ2 H6   H6   H 0 1 N N N 28.444 9.235 63.318 28.444 9.235 63.319 H6   LZ2 18 
LZ2 H7   H7   H 0 1 N N N 29.666 8.020 65.062 29.666 8.020 65.062 H7   LZ2 19 
LZ2 H8   H8   H 0 1 N N N 29.107 5.685 65.569 29.107 5.685 65.569 H8   LZ2 20 
LZ2 H11  H11  H 0 1 N N N 28.792 3.383 65.034 28.792 3.383 65.034 H11  LZ2 21 
LZ2 H12  H12  H 0 1 N N N 25.951 2.544 63.870 25.951 2.545 63.870 H12  LZ2 22 
LZ2 H13  H13  H 0 1 N N N 24.738 3.760 62.112 24.738 3.760 62.112 H13  LZ2 23 
LZ2 H14  H14  H 0 1 N N N 25.306 6.088 61.595 25.306 6.088 61.595 H14  LZ2 24 
# 
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 
LZ2 N1  S2   SING N N 1  
LZ2 S2  O3   DOUB N N 2  
LZ2 S2  O4   DOUB N N 3  
LZ2 S2  C5   SING N N 4  
LZ2 C5  C6   SING N N 5  
LZ2 C5  C15  DOUB N N 6  
LZ2 C6  C7   DOUB Y N 7  
LZ2 C7  C8   SING Y N 8  
LZ2 C8  C9   DOUB Y N 9  
LZ2 C9  C10  SING N N 10 
LZ2 C9  C15  SING Y N 11 
LZ2 C10 O11  SING N N 12 
LZ2 C10 C12  DOUB Y N 13 
LZ2 C12 C13  SING N N 14 
LZ2 C13 C14  DOUB Y N 15 
LZ2 C14 C15  SING Y N 16 
LZ2 N1  H1N1 SING N N 17 
LZ2 N1  H1N2 SING Y N 18 
LZ2 C6  H6   SING N N 19 
LZ2 C7  H7   SING Y N 20 
LZ2 C8  H8   SING N N 21 
LZ2 O11 H11  SING Y N 22 
LZ2 C12 H12  SING N N 23 
LZ2 C13 H13  SING Y N 24 
LZ2 C14 H14  SING N N 25 
# 
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 
LZ2 SMILES           ACDLabs              10.04 O=S(=O)(c1cccc2c1cccc2O)N                                                                  
LZ2 InChI            InChI                1.02b InChI=1/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)/f/h11H2 
LZ2 InChIKey         InChI                1.02b NFVBVKHGDDDCEA-QMLCPYSLCV                                                                  
LZ2 SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1cccc2c(O)cccc12                                                              
LZ2 SMILES           CACTVS               3.341 N[S](=O)(=O)c1cccc2c(O)cccc12                                                              
LZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cccc2S(=O)(=O)N)c(c1)O                                                              
LZ2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cccc2S(=O)(=O)N)c(c1)O                                                              
# 
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 
LZ2 "SYSTEMATIC NAME" ACDLabs              10.04 5-hydroxynaphthalene-1-sulfonamide 
LZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-hydroxynaphthalene-1-sulfonamide 
# 
