data_SC3
# 
_chem_comp.id                                    SC3 
_chem_comp.name                                  7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-08-09 
_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                        355.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SC3 
_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        2AJ8 
_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 
SC3 N1   N1   N 0 1 Y N N 8.540  -34.146 30.818 3.616  -0.073 0.289  N1   SC3 1  
SC3 C2   C2   C 0 1 Y N N 8.127  -32.966 31.459 3.644  1.089  -0.387 C2   SC3 2  
SC3 N3   N3   N 0 1 Y N N 8.796  -31.790 31.172 2.517  1.769  -0.670 N3   SC3 3  
SC3 C4   C4   C 0 1 Y N N 9.815  -31.815 30.293 1.288  1.275  -0.263 C4   SC3 4  
SC3 C5   C5   C 0 1 Y N N 10.279 -32.891 29.632 1.247  0.074  0.437  C5   SC3 5  
SC3 C6   C6   C 0 1 Y N N 9.591  -34.192 29.907 2.448  -0.605 0.706  C6   SC3 6  
SC3 N7   N7   N 0 1 Y N N 11.301 -32.512 28.854 -0.091 -0.173 0.712  N7   SC3 7  
SC3 C8   C8   C 0 1 Y N N 11.487 -31.199 29.012 -0.797 0.861  0.182  C8   SC3 8  
SC3 N9   N9   N 0 1 Y N N 10.650 -30.749 29.835 0.033  1.709  -0.391 N9   SC3 9  
SC3 N10  N10  N 0 1 N N N 12.437 -30.467 28.392 -2.165 1.001  0.236  N10  SC3 10 
SC3 C11  C11  C 0 1 N N N 12.779 -29.229 29.175 -2.577 1.604  -1.037 C11  SC3 11 
SC3 C12  C12  C 0 1 N N N 13.644 -28.254 28.312 -4.083 1.871  -1.016 C12  SC3 12 
SC3 N13  N13  N 1 1 N N N 14.255 -28.981 27.175 -4.397 2.818  0.063  N13  SC3 13 
SC3 C14  C14  C 0 1 N N N 13.257 -29.594 26.233 -3.951 2.258  1.346  C14  SC3 14 
SC3 C15  C15  C 0 1 N N N 12.017 -30.126 27.000 -2.447 1.985  1.288  C15  SC3 15 
SC3 C16  C16  C 0 1 N N N 12.102 -33.407 27.993 -0.638 -1.324 1.434  C16  SC3 16 
SC3 C17  C17  C 0 1 Y N N 11.563 -33.779 26.595 -1.066 -2.379 0.447  C17  SC3 17 
SC3 C18  C18  C 0 1 Y N N 12.398 -34.501 25.689 -2.356 -2.378 -0.050 C18  SC3 18 
SC3 C19  C19  C 0 1 Y N N 11.900 -34.851 24.392 -2.748 -3.343 -0.959 C19  SC3 19 
SC3 C20  C20  C 0 1 Y N N 10.574 -34.477 24.012 -1.852 -4.314 -1.365 C20  SC3 20 
SC3 C21  C21  C 0 1 Y N N 9.736  -33.752 24.909 -0.563 -4.318 -0.865 C21  SC3 21 
SC3 C22  C22  C 0 1 Y N N 10.222 -33.403 26.195 -0.170 -3.351 0.041  C22  SC3 22 
SC3 O23  O23  O 0 1 N N N 9.970  -35.207 29.338 2.436  -1.663 1.312  O23  SC3 23 
SC3 C24  C24  C 0 1 N N N 7.838  -35.391 31.123 4.870  -0.774 0.571  C24  SC3 24 
SC3 O25  O25  O 0 1 N N N 7.183  -32.966 32.263 4.714  1.536  -0.752 O25  SC3 25 
SC3 C26  C26  C 0 1 N N N 8.430  -30.520 31.798 2.590  3.031  -1.409 C26  SC3 26 
SC3 H111 1H11 H 0 0 N N N 13.354 -29.520 30.066 -2.044 2.543  -1.183 H111 SC3 27 
SC3 H112 2H11 H 0 0 N N N 11.849 -28.721 29.469 -2.341 0.922  -1.854 H112 SC3 28 
SC3 H121 1H12 H 0 0 N N N 14.443 -27.832 28.939 -4.391 2.294  -1.972 H121 SC3 29 
SC3 H122 2H12 H 0 0 N N N 13.003 -27.448 27.924 -4.616 0.935  -0.844 H122 SC3 30 
SC3 H131 1H13 H 0 0 N N N 14.789 -29.732 27.563 -3.921 3.691  -0.107 H131 SC3 31 
SC3 H132 2H13 H 0 0 N N N 14.811 -28.331 26.656 -5.393 2.977  0.092  H132 SC3 32 
SC3 H141 1H14 H 0 0 N N N 13.737 -30.438 25.715 -4.161 2.969  2.145  H141 SC3 33 
SC3 H142 2H14 H 0 0 N N N 12.930 -28.830 25.513 -4.483 1.326  1.541  H142 SC3 34 
SC3 H151 1H15 H 0 0 N N N 11.227 -29.360 27.020 -2.112 1.595  2.249  H151 SC3 35 
SC3 H152 2H15 H 0 0 N N N 11.623 -31.022 26.498 -1.918 2.912  1.069  H152 SC3 36 
SC3 H161 1H16 H 0 0 N N N 12.120 -34.362 28.539 0.126  -1.734 2.095  H161 SC3 37 
SC3 H162 2H16 H 0 0 N N N 13.066 -32.902 27.830 -1.498 -1.009 2.025  H162 SC3 38 
SC3 H18  H18  H 0 1 N N N 13.399 -34.782 25.980 -3.056 -1.619 0.268  H18  SC3 39 
SC3 H19  H19  H 0 1 N N N 12.526 -35.397 23.702 -3.755 -3.339 -1.350 H19  SC3 40 
SC3 H20  H20  H 0 1 N N N 10.203 -34.747 23.034 -2.159 -5.069 -2.073 H20  SC3 41 
SC3 H21  H21  H 0 1 N N N 8.737  -33.470 24.611 0.137  -5.077 -1.182 H21  SC3 42 
SC3 H22  H22  H 0 1 N N N 9.590  -32.855 26.878 0.836  -3.354 0.432  H22  SC3 43 
SC3 H241 1H24 H 0 0 N N N 6.874  -35.161 31.600 5.705  -0.207 0.159  H241 SC3 44 
SC3 H242 2H24 H 0 0 N N N 8.450  -35.999 31.806 4.996  -0.875 1.649  H242 SC3 45 
SC3 H243 3H24 H 0 0 N N N 7.662  -35.951 30.193 4.844  -1.764 0.114  H243 SC3 46 
SC3 H261 1H26 H 0 0 N N N 7.469  -30.174 31.390 3.631  3.256  -1.643 H261 SC3 47 
SC3 H262 2H26 H 0 0 N N N 9.208  -29.771 31.589 2.021  2.944  -2.335 H262 SC3 48 
SC3 H263 3H26 H 0 0 N N N 8.338  -30.660 32.885 2.173  3.833  -0.801 H263 SC3 49 
# 
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 
SC3 N1  C2   SING Y N 1  
SC3 N1  C6   SING Y N 2  
SC3 N1  C24  SING N N 3  
SC3 C2  N3   SING Y N 4  
SC3 C2  O25  DOUB N N 5  
SC3 N3  C4   SING Y N 6  
SC3 N3  C26  SING N N 7  
SC3 C4  C5   DOUB Y N 8  
SC3 C4  N9   SING Y N 9  
SC3 C5  C6   SING Y N 10 
SC3 C5  N7   SING Y N 11 
SC3 C6  O23  DOUB N N 12 
SC3 N7  C8   SING Y N 13 
SC3 N7  C16  SING N N 14 
SC3 C8  N9   DOUB Y N 15 
SC3 C8  N10  SING N N 16 
SC3 N10 C11  SING N N 17 
SC3 N10 C15  SING N N 18 
SC3 C11 C12  SING N N 19 
SC3 C11 H111 SING N N 20 
SC3 C11 H112 SING N N 21 
SC3 C12 N13  SING N N 22 
SC3 C12 H121 SING N N 23 
SC3 C12 H122 SING N N 24 
SC3 N13 C14  SING N N 25 
SC3 N13 H131 SING N N 26 
SC3 N13 H132 SING N N 27 
SC3 C14 C15  SING N N 28 
SC3 C14 H141 SING N N 29 
SC3 C14 H142 SING N N 30 
SC3 C15 H151 SING N N 31 
SC3 C15 H152 SING N N 32 
SC3 C16 C17  SING N N 33 
SC3 C16 H161 SING N N 34 
SC3 C16 H162 SING N N 35 
SC3 C17 C18  SING Y N 36 
SC3 C17 C22  DOUB Y N 37 
SC3 C18 C19  DOUB Y N 38 
SC3 C18 H18  SING N N 39 
SC3 C19 C20  SING Y N 40 
SC3 C19 H19  SING N N 41 
SC3 C20 C21  DOUB Y N 42 
SC3 C20 H20  SING N N 43 
SC3 C21 C22  SING Y N 44 
SC3 C21 H21  SING N N 45 
SC3 C22 H22  SING N N 46 
SC3 C24 H241 SING N N 47 
SC3 C24 H242 SING N N 48 
SC3 C24 H243 SING N N 49 
SC3 C26 H261 SING N N 50 
SC3 C26 H262 SING N N 51 
SC3 C26 H263 SING N N 52 
# 
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 
SC3 SMILES           ACDLabs              10.04 O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C                                                                                                   
SC3 InChI            InChI                1.02b InChI=1/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1/fC18H23N6O2/h19H/q+1 
SC3 InChIKey         InChI                1.02b QFSMMXJBEBXTJP-FFKCYBQFCE                                                                                                                           
SC3 SMILES_CANONICAL CACTVS               3.341 CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O                                                                                                   
SC3 SMILES           CACTVS               3.341 CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O                                                                                                   
SC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C                                                                                                 
SC3 SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C                                                                                                 
# 
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 
SC3 "SYSTEMATIC NAME" ACDLabs              10.04 4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium 
SC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-dimethyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione               
# 
