data_B5P
# 
_chem_comp.id                                    B5P 
_chem_comp.name                                  "N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N6 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-06 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        494.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B5P 
_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        3H98 
_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 
B5P C1   C1   C 0 1 N N N -36.191 9.887  -14.956 4.282  -4.749 0.843  C1   B5P 1  
B5P C2   C2   C 0 1 N N N -36.579 9.423  -13.543 5.172  -4.017 -0.163 C2   B5P 2  
B5P C3   C3   C 0 1 N N N -38.077 9.013  -13.531 5.299  -4.856 -1.437 C3   B5P 3  
B5P C4   C4   C 0 1 N N N -36.146 10.502 -12.576 4.548  -2.663 -0.505 C4   B5P 4  
B5P C5   C5   C 0 1 N N N -34.596 10.684 -12.639 4.536  -1.778 0.743  C5   B5P 5  
B5P C6   C6   C 0 1 N N N -34.051 9.284  -10.667 2.608  -0.305 0.551  C6   B5P 6  
B5P C7   C7   C 0 1 N N N -33.406 8.034  -10.167 2.025  0.997  0.220  C7   B5P 7  
B5P N1   N1   N 0 1 N N N -33.905 9.525  -12.071 3.938  -0.481 0.416  N1   B5P 8  
B5P N2   N2   N 0 1 Y N N -32.485 7.624  -12.469 4.210  1.766  -0.350 N2   B5P 9  
B5P O1   O1   O 0 1 N N N -34.734 10.063 -9.902  1.903  -1.215 0.947  O1   B5P 10 
B5P C8   C8   C 0 1 N N N -32.527 7.288  -11.173 2.865  2.007  -0.228 C8   B5P 11 
B5P O2   O2   O 0 1 N N N -31.869 6.208  -10.814 2.361  3.214  -0.553 O2   B5P 12 
B5P N3   N3   N 0 1 Y N N -32.931 8.921  -14.188 6.039  0.604  -0.240 N3   B5P 13 
B5P C9   C9   C 0 1 Y N N -31.838 7.107  -13.521 5.251  2.566  -0.772 C9   B5P 14 
B5P C10  C10  C 0 1 Y N N -32.135 7.905  -14.593 6.369  1.824  -0.693 C10  B5P 15 
B5P C11  C11  C 0 1 Y N N -33.144 8.724  -12.858 4.742  0.551  -0.028 C11  B5P 16 
B5P C12  C12  C 0 1 N N N -33.257 7.805  -8.740  0.577  1.230  0.360  C12  B5P 17 
B5P C13  C13  C 0 1 Y N N -32.633 7.941  -5.887  -2.313 1.186  0.369  C13  B5P 18 
B5P C14  C14  C 0 1 Y N N -33.460 8.952  -6.603  -1.546 0.098  0.772  C14  B5P 19 
B5P C15  C15  C 0 1 Y N N -34.015 10.090 -5.940  -2.165 -1.118 1.028  C15  B5P 20 
B5P O6   O6   O 0 1 N N N -32.954 8.931  -0.148  -7.720 -1.389 -0.388 O6   B5P 21 
B5P S2   S2   S 0 1 N N N -32.478 8.432  -1.433  -6.314 -1.576 -0.471 S2   B5P 22 
B5P O5   O5   O 0 1 N N N -32.991 7.133  -1.755  -5.688 -2.703 0.127  O5   B5P 23 
B5P C18  C18  C 0 1 N N N -30.801 8.331  -1.319  -5.743 -1.362 -2.179 C18  B5P 24 
B5P N6   N6   N 0 1 N N N -32.861 9.521  -2.556  -5.681 -0.279 0.342  N6   B5P 25 
B5P C17  C17  C 0 1 Y N N -33.037 9.285  -3.885  -4.295 -0.152 0.484  C17  B5P 26 
B5P C19  C19  C 0 1 Y N N -32.445 8.155  -4.505  -3.677 1.067  0.226  C19  B5P 27 
B5P S1   S1   S 0 1 N N N -32.121 6.632  -6.733  -1.503 2.716  0.037  S1   B5P 28 
B5P O4   O4   O 0 1 N N N -32.915 5.460  -6.501  -1.670 3.522  1.196  O4   B5P 29 
B5P O3   O3   O 0 1 N N N -30.748 6.327  -6.518  -1.916 3.120  -1.261 O3   B5P 30 
B5P N4   N4   N 0 1 N N N -32.388 6.894  -8.309  0.114  2.364  -0.066 N4   B5P 31 
B5P C16  C16  C 0 1 Y N N -33.802 10.256 -4.582  -3.533 -1.241 0.885  C16  B5P 32 
B5P N5   N5   N 0 1 N N N -33.662 8.809  -7.918  -0.165 0.232  0.921  N5   B5P 33 
B5P H11  H11  H 0 1 N N N -36.098 10.983 -14.970 4.192  -4.152 1.750  H11  B5P 34 
B5P H21  H21  H 0 1 N N N -35.229 9.434  -15.239 3.294  -4.904 0.410  H21  B5P 35 
B5P H31  H31  H 0 1 N N N -36.968 9.576  -15.670 4.727  -5.714 1.087  H31  B5P 36 
B5P H2   H2   H 0 1 N N N -36.062 8.510  -13.212 6.160  -3.863 0.270  H2   B5P 37 
B5P H13  H13  H 0 1 N N N -38.423 8.916  -12.491 4.311  -5.010 -1.870 H13  B5P 38 
B5P H23  H23  H 0 1 N N N -38.672 9.783  -14.045 5.933  -4.334 -2.154 H23  B5P 39 
B5P H33  H33  H 0 1 N N N -38.197 8.050  -14.048 5.744  -5.821 -1.193 H33  B5P 40 
B5P H14  H14  H 0 1 N N N -36.635 11.450 -12.846 5.134  -2.180 -1.287 H14  B5P 41 
B5P H24  H24  H 0 1 N N N -36.435 10.210 -11.555 3.527  -2.812 -0.855 H24  B5P 42 
B5P H15  H15  H 0 1 N N N -34.293 10.800 -13.690 3.950  -2.261 1.525  H15  B5P 43 
B5P H25  H25  H 0 1 N N N -34.324 11.575 -12.054 5.557  -1.629 1.093  H25  B5P 44 
B5P H12  H12  H 0 1 N N N -31.710 5.665  -11.577 2.986  3.881  -0.868 H12  B5P 45 
B5P H9   H9   H 0 1 N N N -31.205 6.232  -13.523 5.181  3.592  -1.102 H9   B5P 46 
B5P H10  H10  H 0 1 N N N -31.788 7.748  -15.604 7.364  2.154  -0.951 H10  B5P 47 
B5P H15A H15A H 0 0 N N N -34.595 10.814 -6.493  -1.577 -1.969 1.340  H15A B5P 48 
B5P H118 H118 H 0 0 N N N -30.365 8.309  -2.329  -6.038 -0.376 -2.540 H118 B5P 49 
B5P H218 H218 H 0 0 N N N -30.417 9.206  -0.773  -4.657 -1.452 -2.213 H218 B5P 50 
B5P H318 H318 H 0 0 N N N -30.525 7.412  -0.781  -6.191 -2.129 -2.811 H318 B5P 51 
B5P HN6  HN6  H 0 1 N N N -33.742 9.885  -2.253  -6.271 0.392  0.720  HN6  B5P 52 
B5P H19  H19  H 0 1 N N N -31.854 7.463  -3.923  -4.266 1.918  -0.085 H19  B5P 53 
B5P H16  H16  H 0 1 N N N -34.211 11.110 -4.062  -4.012 -2.188 1.085  H16  B5P 54 
B5P H22  H22  H 0 1 N N N -34.183 9.542  -8.356  0.298  -0.429 1.459  H22  B5P 55 
# 
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 
B5P C1  C2   SING N N 1  
B5P C2  C3   SING N N 2  
B5P C2  C4   SING N N 3  
B5P C5  C4   SING N N 4  
B5P C5  N1   SING N N 5  
B5P C6  C7   SING N N 6  
B5P C6  O1   DOUB N N 7  
B5P C7  C12  SING N N 8  
B5P N1  C6   SING N N 9  
B5P N2  C8   SING N N 10 
B5P C8  O2   SING N N 11 
B5P C8  C7   DOUB N N 12 
B5P N3  C11  DOUB Y N 13 
B5P C9  N2   SING Y N 14 
B5P C10 N3   SING Y N 15 
B5P C10 C9   DOUB Y N 16 
B5P C11 N2   SING Y N 17 
B5P C11 N1   SING N N 18 
B5P C12 N4   DOUB N N 19 
B5P C12 N5   SING N N 20 
B5P C13 C19  DOUB Y N 21 
B5P C14 C15  DOUB Y N 22 
B5P C14 C13  SING Y N 23 
B5P C15 C16  SING Y N 24 
B5P S2  C18  SING N N 25 
B5P S2  O6   DOUB N N 26 
B5P O5  S2   DOUB N N 27 
B5P N6  S2   SING N N 28 
B5P C17 N6   SING N N 29 
B5P C19 C17  SING Y N 30 
B5P S1  O3   DOUB N N 31 
B5P S1  O4   DOUB N N 32 
B5P S1  C13  SING N N 33 
B5P N4  S1   SING N N 34 
B5P C16 C17  DOUB Y N 35 
B5P N5  C14  SING N N 36 
B5P C1  H11  SING N N 37 
B5P C1  H21  SING N N 38 
B5P C1  H31  SING N N 39 
B5P C2  H2   SING N N 40 
B5P C3  H13  SING N N 41 
B5P C3  H23  SING N N 42 
B5P C3  H33  SING N N 43 
B5P C4  H14  SING N N 44 
B5P C4  H24  SING N N 45 
B5P C5  H15  SING N N 46 
B5P C5  H25  SING N N 47 
B5P O2  H12  SING N N 48 
B5P C9  H9   SING N N 49 
B5P C10 H10  SING N N 50 
B5P C15 H15A SING N N 51 
B5P C18 H118 SING N N 52 
B5P C18 H218 SING N N 53 
B5P C18 H318 SING N N 54 
B5P N6  HN6  SING N N 55 
B5P C19 H19  SING N N 56 
B5P C16 H16  SING N N 57 
B5P N5  H22  SING N N 58 
# 
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 
B5P SMILES           ACDLabs              10.04 "O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4=O)CCC(C)C)C"                                                                                                    
B5P SMILES_CANONICAL CACTVS               3.341 "CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3"                                                                                                
B5P SMILES           CACTVS               3.341 "CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3"                                                                                                
B5P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O"                                                                                                      
B5P SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O"                                                                                                      
B5P InChI            InChI                1.03  "InChI=1S/C19H22N6O6S2/c1-11(2)6-8-24-17(26)15(18(27)25-9-7-20-19(24)25)16-21-13-5-4-12(22-32(3,28)29)10-14(13)33(30,31)23-16/h4-5,7,9-11,22,27H,6,8H2,1-3H3,(H,21,23)" 
B5P InChIKey         InChI                1.03  HJSHQVOBZCLIRI-UHFFFAOYSA-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 
B5P "SYSTEMATIC NAME" ACDLabs              10.04 "N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide" 
B5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-imidazo[2,1-b]pyrimidin-6-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B5P "Create component"     2009-05-06 RCSB 
B5P "Modify aromatic_flag" 2011-06-04 RCSB 
B5P "Modify descriptor"    2011-06-04 RCSB 
# 
