data_72L
# 
_chem_comp.id                                    72L 
_chem_comp.name                                  "4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-08-17 
_chem_comp.pdbx_modified_date                    2017-01-06 
_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                        442.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     72L 
_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        5LQE 
_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 
72L C5  C1  C 0 1 Y N N -17.934 -2.396  25.489 0.354  4.342  0.990  C5  72L 1  
72L C6  C2  C 0 1 Y N N -16.957 -9.288  28.054 -2.535 -0.973 -0.328 C6  72L 2  
72L C11 C3  C 0 1 Y N N -17.035 -10.498 28.909 -3.227 0.172  -0.702 C11 72L 3  
72L C7  C4  C 0 1 Y N N -16.151 -9.413  26.979 -3.233 -2.088 0.119  C7  72L 4  
72L C8  C5  C 0 1 Y N N -15.374 -10.495 26.721 -4.611 -2.052 0.196  C8  72L 5  
72L C9  C6  C 0 1 Y N N -15.436 -11.636 27.411 -5.297 -0.909 -0.172 C9  72L 6  
72L C10 C7  C 0 1 Y N N -16.261 -11.688 28.586 -4.605 0.200  -0.623 C10 72L 7  
72L N1  N1  N 0 1 Y N N -16.297 -6.694  26.115 0.908  0.117  -0.353 N1  72L 8  
72L N2  N2  N 0 1 Y N N -17.944 -5.595  27.215 -1.037 1.230  0.250  N2  72L 9  
72L N3  N3  N 0 1 Y N N -18.423 -3.258  26.407 -0.708 3.590  0.912  N3  72L 10 
72L CB  C8  C 0 1 Y N N -15.981 -5.592  25.262 1.657  1.197  -0.133 CB  72L 11 
72L C2  C9  C 0 1 Y N N -17.246 -6.764  27.125 -0.404 0.145  -0.164 C2  72L 12 
72L C   C10 C 0 1 Y N N -17.864 -4.517  26.332 -0.364 2.357  0.495  C   72L 13 
72L CA  C11 C 0 1 Y N N -16.773 -4.423  25.463 1.031  2.366  0.304  CA  72L 14 
72L N   N4  N 0 1 Y N N -16.936 -3.073  24.802 1.451  3.640  0.623  N   72L 15 
72L N5  N5  N 0 1 N N N -17.563 -7.955  28.077 -1.139 -1.005 -0.407 N5  72L 16 
72L S1  S1  S 0 1 N N N -14.338 -12.698 26.535 -7.055 -0.869 -0.073 S1  72L 17 
72L OH  O1  O 0 1 N N N -14.444 -13.043 25.058 -7.492 -2.219 -0.137 OH  72L 18 
72L N6  N6  N 0 1 N N N -12.765 -12.027 26.919 -7.449 -0.322 1.440  N6  72L 19 
72L O2  O2  O 0 1 N N N -14.485 -14.104 26.749 -7.486 0.132  -0.986 O2  72L 20 
72L CG  C12 C 0 1 Y N N -14.932 -5.767  24.162 3.123  1.157  -0.347 CG  72L 21 
72L CD1 C13 C 0 1 Y N N -15.188 -5.577  22.793 3.790  2.285  -0.825 CD1 72L 22 
72L CE1 C14 C 0 1 Y N N -14.264 -6.118  21.756 5.157  2.251  -1.020 CE1 72L 23 
72L C15 C15 C 0 1 Y N N -13.065 -6.524  21.946 5.871  1.102  -0.744 C15 72L 24 
72L CE2 C16 C 0 1 Y N N -12.805 -6.841  23.217 5.215  -0.032 -0.265 CE2 72L 25 
72L CD2 C17 C 0 1 Y N N -13.733 -6.554  24.224 3.838  -0.004 -0.067 CD2 72L 26 
72L C18 C18 C 0 1 Y N N -11.630 -7.756  23.407 5.984  -1.266 0.032  C18 72L 27 
72L C19 C19 C 0 1 Y N N -11.713 -9.118  23.313 5.329  -2.401 0.504  C19 72L 28 
72L C20 C20 C 0 1 Y N N -10.529 -9.937  23.847 6.049  -3.546 0.779  C20 72L 29 
72L C21 C21 C 0 1 Y N N -9.149  -9.591  24.510 7.418  -3.568 0.586  C21 72L 30 
72L C22 C22 C 0 1 Y N N -9.231  -8.222  24.428 8.074  -2.444 0.117  C22 72L 31 
72L C23 C23 C 0 1 Y N N -10.402 -7.338  23.832 7.363  -1.295 -0.167 C23 72L 32 
72L H1  H1  H 0 1 N N N -18.257 -1.379  25.322 0.357  5.377  1.300  H1  72L 33 
72L H3  H3  H 0 1 N N N -17.673 -10.496 29.780 -2.688 1.039  -1.054 H3  72L 34 
72L H4  H4  H 0 1 N N N -16.122 -8.595  26.275 -2.698 -2.981 0.407  H4  72L 35 
72L H5  H5  H 0 1 N N N -14.664 -10.429 25.910 -5.154 -2.919 0.543  H5  72L 36 
72L H6  H6  H 0 1 N N N -16.305 -12.573 29.204 -5.144 1.092  -0.909 H6  72L 37 
72L H8  H8  H 0 1 N N N -16.421 -2.731  24.016 2.362  3.971  0.590  H8  72L 38 
72L H9  H9  H 0 1 N N N -18.255 -7.792  28.780 -0.686 -1.832 -0.633 H9  72L 39 
72L H10 H10 H 0 1 N N N -12.724 -11.810 27.894 -8.380 -0.227 1.694  H10 72L 40 
72L H11 H11 H 0 1 N N N -12.055 -12.694 26.696 -6.748 -0.095 2.071  H11 72L 41 
72L H12 H12 H 0 1 N N N -16.068 -5.030  22.488 3.237  3.186  -1.044 H12 72L 42 
72L H13 H13 H 0 1 N N N -14.643 -6.173  20.746 5.669  3.127  -1.390 H13 72L 43 
72L H14 H14 H 0 1 N N N -12.334 -6.603  21.155 6.939  1.081  -0.899 H14 72L 44 
72L H15 H15 H 0 1 N N N -13.516 -6.988  25.189 3.327  -0.878 0.308  H15 72L 45 
72L H16 H16 H 0 1 N N N -12.578 -9.599  22.880 4.260  -2.385 0.655  H16 72L 46 
72L H17 H17 H 0 1 N N N -10.682 -11.001 23.742 5.542  -4.427 1.145  H17 72L 47 
72L H18 H18 H 0 1 N N N -8.375  -10.231 24.907 7.978  -4.466 0.803  H18 72L 48 
72L H19 H19 H 0 1 N N N -8.386  -7.677  24.822 9.143  -2.466 -0.031 H19 72L 49 
72L H20 H20 H 0 1 N N N -10.206 -6.279  23.752 7.874  -0.419 -0.537 H20 72L 50 
# 
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 
72L CE1 C15 DOUB Y N 1  
72L CE1 CD1 SING Y N 2  
72L C15 CE2 SING Y N 3  
72L CD1 CG  DOUB Y N 4  
72L CE2 C18 SING N N 5  
72L CE2 CD2 DOUB Y N 6  
72L C19 C18 DOUB Y N 7  
72L C19 C20 SING Y N 8  
72L C18 C23 SING Y N 9  
72L C23 C22 DOUB Y N 10 
72L C20 C21 DOUB Y N 11 
72L CG  CD2 SING Y N 12 
72L CG  CB  SING N N 13 
72L C22 C21 SING Y N 14 
72L N   CA  SING Y N 15 
72L N   C5  SING Y N 16 
72L OH  S1  DOUB N N 17 
72L CB  CA  DOUB Y N 18 
72L CB  N1  SING Y N 19 
72L CA  C   SING Y N 20 
72L C5  N3  DOUB Y N 21 
72L N1  C2  DOUB Y N 22 
72L C   N3  SING Y N 23 
72L C   N2  DOUB Y N 24 
72L S1  O2  DOUB N N 25 
72L S1  N6  SING N N 26 
72L S1  C9  SING N N 27 
72L C8  C7  DOUB Y N 28 
72L C8  C9  SING Y N 29 
72L C7  C6  SING Y N 30 
72L C2  N2  SING Y N 31 
72L C2  N5  SING N N 32 
72L C9  C10 DOUB Y N 33 
72L C6  N5  SING N N 34 
72L C6  C11 DOUB Y N 35 
72L C10 C11 SING Y N 36 
72L C5  H1  SING N N 37 
72L C11 H3  SING N N 38 
72L C7  H4  SING N N 39 
72L C8  H5  SING N N 40 
72L C10 H6  SING N N 41 
72L N   H8  SING N N 42 
72L N5  H9  SING N N 43 
72L N6  H10 SING N N 44 
72L N6  H11 SING N N 45 
72L CD1 H12 SING N N 46 
72L CE1 H13 SING N N 47 
72L C15 H14 SING N N 48 
72L CD2 H15 SING N N 49 
72L C19 H16 SING N N 50 
72L C20 H17 SING N N 51 
72L C21 H18 SING N N 52 
72L C22 H19 SING N N 53 
72L C23 H20 SING N N 54 
# 
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 
72L InChI            InChI                1.03  "InChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29)" 
72L InChIKey         InChI                1.03  FUGRWXRQJGJIER-UHFFFAOYSA-N                                                                                                                                           
72L SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(n2)c4cccc(c4)c5ccccc5)cc1"                                                                                                         
72L SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(n2)c4cccc(c4)c5ccccc5)cc1"                                                                                                         
72L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2cccc(c2)c3c4c(nc[nH]4)nc(n3)Nc5ccc(cc5)S(=O)(=O)N"                                                                                                       
72L SMILES           "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2cccc(c2)c3c4c(nc[nH]4)nc(n3)Nc5ccc(cc5)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 
72L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
72L "Create component" 2016-08-17 EBI  
72L "Initial release"  2017-01-11 RCSB 
# 
