data_A94
# 
_chem_comp.id                                    A94 
_chem_comp.name                                  N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-05 
_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                        389.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A94 
_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        ? 
_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 
A94 C1   C1   C 0 1 Y N N 21.425 5.024  12.516 -5.033 -2.175 -1.342 C1   A94 1  
A94 N2   N2   N 0 1 Y N N 21.277 4.584  11.237 -5.928 -2.224 -0.369 N2   A94 2  
A94 C3   C3   C 0 1 Y N N 22.269 4.909  10.382 -5.697 -1.634 0.794  C3   A94 3  
A94 N4   N4   N 0 1 Y N N 23.357 5.620  10.694 -4.570 -0.976 1.027  N4   A94 4  
A94 C5   C5   C 0 1 Y N N 23.494 6.057  11.978 -3.634 -0.889 0.096  C5   A94 5  
A94 C6   C6   C 0 1 Y N N 22.517 5.768  12.953 -3.843 -1.496 -1.132 C6   A94 6  
A94 C7   C7   C 0 1 N N N 20.440 4.712  13.399 -5.301 -2.855 -2.660 C7   A94 7  
A94 N8   N8   N 0 1 N N N 22.163 4.491  9.112  -6.655 -1.705 1.790  N8   A94 8  
A94 C9   C9   C 0 1 N N N 24.738 6.869  12.303 -2.355 -0.140 0.369  C9   A94 9  
A94 N10  N10  N 0 1 N N N 24.565 7.850  13.392 -2.556 1.285  0.096  N10  A94 10 
A94 S11  S11  S 0 1 N N N 24.010 9.467  13.047 -1.462 2.397  0.651  S11  A94 11 
A94 O12  O12  O 0 1 N N N 24.730 9.919  11.895 -1.915 3.666  0.199  O12  A94 12 
A94 O13  O13  O 0 1 N N N 24.225 10.149 14.299 -1.242 2.094  2.022  O13  A94 13 
A94 C14  C14  C 0 1 N N N 16.319 5.911  17.249 6.515  -2.243 1.706  C14  A94 14 
A94 C15  C15  C 0 1 N N N 17.513 6.667  16.712 5.061  -1.779 1.454  C15  A94 15 
A94 C16  C16  C 0 1 N N N 17.259 7.011  15.306 5.195  -1.002 0.154  C16  A94 16 
A94 C17  C17  C 0 1 N N N 15.969 6.381  14.991 6.455  -1.355 -0.384 C17  A94 17 
A94 O18  O18  O 0 1 N N N 15.564 5.631  16.042 7.084  -2.264 0.385  O18  A94 18 
A94 O19  O19  O 0 1 N N N 15.368 6.509  13.967 6.913  -0.896 -1.414 O19  A94 19 
A94 C20  C20  C 0 1 N N N 17.937 7.715  14.399 4.295  -0.149 -0.379 C20  A94 20 
A94 N21  N21  N 0 1 N N N 19.235 8.378  14.623 3.114  0.089  0.267  N21  A94 21 
A94 C22  C22  C 0 1 Y N N 20.055 8.785  13.583 2.182  0.973  -0.285 C22  A94 22 
A94 C23  C23  C 0 1 Y N N 19.519 9.078  12.260 2.454  1.610  -1.489 C23  A94 23 
A94 C24  C24  C 0 1 Y N N 20.394 9.495  11.196 1.531  2.482  -2.031 C24  A94 24 
A94 C25  C25  C 0 1 Y N N 21.804 9.623  11.437 0.336  2.721  -1.377 C25  A94 25 
A94 C26  C26  C 0 1 Y N N 22.331 9.335  12.744 0.062  2.088  -0.178 C26  A94 26 
A94 C27  C27  C 0 1 Y N N 21.461 8.920  13.805 0.978  1.211  0.367  C27  A94 27 
A94 H6   H6   H 0 1 N N N 22.610 6.103  13.975 -3.095 -1.441 -1.909 H6   A94 28 
A94 H71  1H7  H 0 1 N N N 20.866 4.628  14.410 -5.799 -2.158 -3.333 H71  A94 29 
A94 H72  2H7  H 0 1 N N N 19.675 5.502  13.389 -4.357 -3.176 -3.102 H72  A94 30 
A94 H73  3H7  H 0 1 N N N 19.982 3.754  13.113 -5.940 -3.723 -2.498 H73  A94 31 
A94 HN81 1HN8 H 0 0 N N N 22.137 5.282  8.501  -7.484 -2.183 1.632  HN81 A94 32 
A94 HN82 2HN8 H 0 0 N N N 22.951 3.919  8.883  -6.498 -1.277 2.646  HN82 A94 33 
A94 H91  1H9  H 0 1 N N N 25.528 6.166  12.606 -2.072 -0.273 1.413  H91  A94 34 
A94 H92  2H9  H 0 1 N N N 24.983 7.444  11.398 -1.564 -0.525 -0.274 H92  A94 35 
A94 HN10 HN10 H 0 0 N N N 23.889 7.454  14.013 -3.331 1.577  -0.410 HN10 A94 36 
A94 H141 1H14 H 0 0 N N N 15.740 6.512  17.966 7.041  -1.531 2.341  H141 A94 37 
A94 H142 2H14 H 0 0 N N N 16.591 5.008  17.815 6.530  -3.239 2.148  H142 A94 38 
A94 H151 1H15 H 0 0 N N N 17.665 7.586  17.298 4.396  -2.634 1.329  H151 A94 39 
A94 H152 2H15 H 0 0 N N N 18.416 6.044  16.788 4.714  -1.132 2.260  H152 A94 40 
A94 H20  H20  H 0 1 N N N 17.498 7.808  13.417 4.508  0.346  -1.315 H20  A94 41 
A94 HN21 HN21 H 0 0 N N N 19.535 8.540  15.563 2.922  -0.355 1.107  HN21 A94 42 
A94 H23  H23  H 0 1 N N N 18.459 8.982  12.077 3.387  1.423  -2.000 H23  A94 43 
A94 H24  H24  H 0 1 N N N 19.991 9.711  10.218 1.742  2.977  -2.967 H24  A94 44 
A94 H25  H25  H 0 1 N N N 22.465 9.934  10.641 -0.384 3.403  -1.804 H25  A94 45 
A94 H27  H27  H 0 1 N N N 21.871 8.707  14.781 0.762  0.714  1.301  H27  A94 46 
# 
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 
A94 C1  N2   DOUB Y N 1  
A94 C1  C6   SING Y N 2  
A94 C1  C7   SING N N 3  
A94 N2  C3   SING Y N 4  
A94 C3  N8   SING N N 5  
A94 C3  N4   DOUB Y N 6  
A94 N4  C5   SING Y N 7  
A94 C5  C9   SING N N 8  
A94 C5  C6   DOUB Y N 9  
A94 C6  H6   SING N N 10 
A94 C7  H71  SING N N 11 
A94 C7  H72  SING N N 12 
A94 C7  H73  SING N N 13 
A94 N8  HN81 SING N N 14 
A94 N8  HN82 SING N N 15 
A94 C9  N10  SING N N 16 
A94 C9  H91  SING N N 17 
A94 C9  H92  SING N N 18 
A94 N10 S11  SING N N 19 
A94 N10 HN10 SING N N 20 
A94 S11 O12  DOUB N N 21 
A94 S11 C26  SING N N 22 
A94 S11 O13  DOUB N N 23 
A94 C14 O18  SING N N 24 
A94 C14 C15  SING N N 25 
A94 C14 H141 SING N N 26 
A94 C14 H142 SING N N 27 
A94 C15 C16  SING N N 28 
A94 C15 H151 SING N N 29 
A94 C15 H152 SING N N 30 
A94 C16 C20  DOUB N E 31 
A94 C16 C17  SING N N 32 
A94 C17 O19  DOUB N N 33 
A94 C17 O18  SING N N 34 
A94 C20 N21  SING N N 35 
A94 C20 H20  SING N N 36 
A94 N21 C22  SING N N 37 
A94 N21 HN21 SING N N 38 
A94 C22 C23  DOUB Y N 39 
A94 C22 C27  SING Y N 40 
A94 C23 C24  SING Y N 41 
A94 C23 H23  SING N N 42 
A94 C24 C25  DOUB Y N 43 
A94 C24 H24  SING N N 44 
A94 C25 C26  SING Y N 45 
A94 C25 H25  SING N N 46 
A94 C26 C27  DOUB Y N 47 
A94 C27 H27  SING N N 48 
# 
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 
A94 SMILES           ACDLabs              10.04 O=S(=O)(NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)ccc3                                                                                                             
A94 InChI            InChI                1.02b InChI=1/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+/f/h18H2 
A94 InChIKey         InChI                1.02b VCOKUBHAJVTVNG-YDPHMDMKDA                                                                                                                                       
A94 SMILES_CANONICAL CACTVS               3.341 Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CCOC3=O)c2)nc(N)n1                                                                                                             
A94 SMILES           CACTVS               3.341 Cc1cc(CN[S](=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1                                                                                                               
A94 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C\3/CCOC3=O                                                                                                              
A94 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)NC=C3CCOC3=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 
A94 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-{[(E)-(2-oxodihydrofuran-3(2H)-ylidene)methyl]amino}benzenesulfonamide 
A94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2-amino-6-methyl-pyrimidin-4-yl)methyl]-3-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide          
# 
