data_QMS
# 
_chem_comp.id                                    QMS 
_chem_comp.name                                  N-(QUINOLIN-8-YL)METHANESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-24 
_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                        222.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QMS 
_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        2BB7 
_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 
QMS O2  O2  O 0 1 N N N -2.835 1.510  10.703 2.867  1.026  -0.487 O2  QMS 1  
QMS S1  S1  S 0 1 N N N -4.067 1.068  10.043 2.591  -0.266 0.036  S1  QMS 2  
QMS O1  O1  O 0 1 N N N -4.979 0.644  11.099 3.351  -1.409 -0.333 O1  QMS 3  
QMS C7  C7  C 0 1 N N N -4.792 2.289  9.269  2.289  -0.214 1.824  C7  QMS 4  
QMS N1  N1  N 0 1 N N N -3.640 -0.129 9.077  1.095  -0.603 -0.590 N1  QMS 5  
QMS C3  C3  C 0 1 Y N N -4.400 -0.685 8.103  0.029  0.264  -0.354 C3  QMS 6  
QMS C2  C2  C 0 1 Y N N -5.723 -0.257 7.908  0.242  1.624  -0.291 C2  QMS 7  
QMS C4  C4  C 0 1 Y N N -3.847 -1.705 7.317  -1.277 -0.244 -0.182 C4  QMS 8  
QMS N2  N2  N 0 1 Y N N -2.557 -2.150 7.483  -1.517 -1.557 -0.231 N2  QMS 9  
QMS C8  C8  C 0 1 Y N N -2.047 -3.118 6.706  -2.727 -2.035 -0.069 C8  QMS 10 
QMS C9  C9  C 0 1 Y N N -2.809 -3.712 5.691  -3.818 -1.202 0.169  C9  QMS 11 
QMS C10 C10 C 0 1 Y N N -4.115 -3.283 5.494  -3.641 0.150  0.238  C10 QMS 12 
QMS C5  C5  C 0 1 Y N N -4.643 -2.279 6.308  -2.340 0.660  0.062  C5  QMS 13 
QMS C6  C6  C 0 1 Y N N -5.956 -1.843 6.121  -2.083 2.039  0.119  C6  QMS 14 
QMS C1  C1  C 0 1 Y N N -6.502 -0.851 6.920  -0.813 2.501  -0.056 C1  QMS 15 
QMS H71 1H7 H 0 1 N N N -5.759 1.948  8.871  1.558  0.564  2.046  H71 QMS 16 
QMS H72 2H7 H 0 1 N N N -4.153 2.628  8.440  1.905  -1.178 2.156  H72 QMS 17 
QMS H73 3H7 H 0 1 N N N -4.957 3.121  9.969  3.222  0.004  2.344  H73 QMS 18 
QMS HN1 HN1 H 0 1 N N N -2.838 0.221  8.593  0.961  -1.404 -1.121 HN1 QMS 19 
QMS H2  H2  H 0 1 N N N -6.134 0.530  8.522  1.240  2.015  -0.426 H2  QMS 20 
QMS H8  H8  H 0 1 N N N -1.030 -3.445 6.866  -2.882 -3.103 -0.120 H8  QMS 21 
QMS H9  H9  H 0 1 N N N -2.388 -4.490 5.072  -4.803 -1.625 0.300  H9  QMS 22 
QMS H10 H10 H 0 1 N N N -4.719 -3.724 4.715  -4.475 0.811  0.422  H10 QMS 23 
QMS H6  H6  H 0 1 N N N -6.556 -2.286 5.340  -2.890 2.732  0.300  H6  QMS 24 
QMS H1  H1  H 0 1 N N N -7.526 -0.541 6.777  -0.623 3.563  -0.011 H1  QMS 25 
# 
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 
QMS O2  S1  DOUB N N 1  
QMS S1  O1  DOUB N N 2  
QMS S1  C7  SING N N 3  
QMS S1  N1  SING N N 4  
QMS C7  H71 SING N N 5  
QMS C7  H72 SING N N 6  
QMS C7  H73 SING N N 7  
QMS N1  C3  SING N N 8  
QMS N1  HN1 SING N N 9  
QMS C3  C2  DOUB Y N 10 
QMS C3  C4  SING Y N 11 
QMS C2  C1  SING Y N 12 
QMS C2  H2  SING N N 13 
QMS C4  N2  SING Y N 14 
QMS C4  C5  DOUB Y N 15 
QMS N2  C8  DOUB Y N 16 
QMS C8  C9  SING Y N 17 
QMS C8  H8  SING N N 18 
QMS C9  C10 DOUB Y N 19 
QMS C9  H9  SING N N 20 
QMS C10 C5  SING Y N 21 
QMS C10 H10 SING N N 22 
QMS C5  C6  SING Y N 23 
QMS C6  C1  DOUB Y N 24 
QMS C6  H6  SING N N 25 
QMS C1  H1  SING N N 26 
# 
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 
QMS SMILES           ACDLabs              10.04 O=S(=O)(Nc1cccc2cccnc12)C                                                 
QMS InChI            InChI                1.02b InChI=1/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3 
QMS InChIKey         InChI                1.02b XYEPUTZVZYUENX-UHFFFAOYAN                                                 
QMS SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)Nc1cccc2cccnc12                                               
QMS SMILES           CACTVS               3.341 C[S](=O)(=O)Nc1cccc2cccnc12                                               
QMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)Nc1cccc2c1nccc2                                                 
QMS SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)Nc1cccc2c1nccc2                                                 
# 
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 
QMS "SYSTEMATIC NAME" ACDLabs              10.04 N-quinolin-8-ylmethanesulfonamide 
QMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-quinolin-8-ylmethanesulfonamide 
# 
