data_DX1
# 
_chem_comp.id                                    DX1 
_chem_comp.name                                  6,7-bis(1-methylethyl)pteridine-2,4-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-14 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        246.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DX1 
_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        3BMD 
_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 
DX1 C5   C5   C 0 1 Y N N 0.794  -12.761 44.771 -1.341 0.607  -0.023 C5   DX1 1  
DX1 N7   N7   N 0 1 Y N N 2.355  -12.599 42.945 -0.211 -1.461 -0.033 N7   DX1 2  
DX1 C2   C2   C 0 1 Y N N 2.083  -9.379  44.567 2.237  1.304  0.021  C2   DX1 3  
DX1 N1   N1   N 0 1 Y N N 2.951  -8.652  43.822 3.332  0.557  0.025  N1   DX1 4  
DX1 C6   C6   C 0 1 Y N N 1.490  -13.333 43.699 -1.342 -0.786 -0.038 C6   DX1 5  
DX1 N11  N11  N 0 1 N N N 4.480  -8.452  42.051 4.444  -1.487 0.015  N11  DX1 6  
DX1 C10  C10  C 0 1 Y N N 3.620  -9.219  42.776 3.263  -0.770 0.010  C10  DX1 7  
DX1 N12  N12  N 0 1 N N N 1.409  -8.837  45.602 2.312  2.679  0.036  N12  DX1 8  
DX1 N9   N9   N 0 1 Y N N 3.425  -10.539 42.469 2.127  -1.439 -0.008 N9   DX1 9  
DX1 C8   C8   C 0 1 Y N N 2.563  -11.288 43.206 0.949  -0.801 -0.014 C8   DX1 10 
DX1 C16  C16  C 0 1 N N N 1.308  -14.766 43.349 -2.652 -1.530 -0.059 C16  DX1 11 
DX1 C17  C17  C 0 1 N N N 0.116  -14.833 42.417 -2.540 -2.734 -0.996 C17  DX1 12 
DX1 C18  C18  C 0 1 N N N 2.590  -15.299 42.709 -2.987 -2.013 1.354  C18  DX1 13 
DX1 N4   N4   N 0 1 Y N N 1.014  -11.449 45.030 -0.208 1.278  -0.004 N4   DX1 14 
DX1 C3   C3   C 0 1 Y N N 1.875  -10.718 44.272 0.944  0.616  0.001  C3   DX1 15 
DX1 C13  C13  C 0 1 N N N -0.167 -13.552 45.608 -2.650 1.354  -0.036 C13  DX1 16 
DX1 C14  C14  C 0 1 N N N 0.433  -14.020 46.927 -2.662 2.380  1.099  C14  DX1 17 
DX1 C15  C15  C 0 1 N N N -1.449 -12.781 45.890 -2.813 2.075  -1.376 C15  DX1 18 
DX1 HN11 HN11 H 0 0 N N N 4.083  -8.264  41.153 5.294  -1.021 0.029  HN11 DX1 19 
DX1 HN1A HN1A H 0 0 N N N 4.643  -7.590  42.531 4.423  -2.457 0.005  HN1A DX1 20 
DX1 HN12 HN12 H 0 0 N N N 2.032  -8.703  46.373 3.177  3.118  0.049  HN12 DX1 21 
DX1 HN1B HN1B H 0 0 N N N 1.027  -7.955  45.325 1.499  3.210  0.033  HN1B DX1 22 
DX1 H16  H16  H 0 1 N N N 1.116  -15.396 44.230 -3.441 -0.866 -0.413 H16  DX1 23 
DX1 H17  H17  H 0 1 N N N -0.812 -14.849 43.008 -3.488 -3.272 -1.011 H17  DX1 24 
DX1 H17A H17A H 0 0 N N N 0.116  -13.952 41.758 -2.301 -2.391 -2.002 H17A DX1 25 
DX1 H17B H17B H 0 0 N N N 0.178  -15.747 41.808 -1.751 -3.398 -0.642 H17B DX1 26 
DX1 H18  H18  H 0 1 N N N 2.435  -15.427 41.628 -3.067 -1.155 2.021  H18  DX1 27 
DX1 H18A H18A H 0 0 N N N 3.409  -14.585 42.880 -3.935 -2.551 1.339  H18A DX1 28 
DX1 H18B H18B H 0 0 N N N 2.849  -16.269 43.159 -2.199 -2.677 1.708  H18B DX1 29 
DX1 H13  H13  H 0 1 N N N -0.403 -14.441 45.004 -3.471 0.651  0.101  H13  DX1 30 
DX1 H14  H14  H 0 1 N N N 1.522  -14.133 46.816 -1.841 3.084  0.963  H14  DX1 31 
DX1 H14A H14A H 0 0 N N N 0.220  -13.278 47.710 -3.609 2.920  1.090  H14A DX1 32 
DX1 H14B H14B H 0 0 N N N -0.009 -14.987 47.208 -2.546 1.867  2.054  H14B DX1 33 
DX1 H15  H15  H 0 1 N N N -1.535 -12.595 46.971 -3.760 2.615  -1.385 H15  DX1 34 
DX1 H15A H15A H 0 0 N N N -1.425 -11.821 45.354 -1.992 2.778  -1.513 H15A DX1 35 
DX1 H15B H15B H 0 0 N N N -2.313 -13.370 45.549 -2.804 1.344  -2.184 H15B DX1 36 
# 
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 
DX1 C5  C6   DOUB Y N 1  
DX1 C5  N4   SING Y N 2  
DX1 C5  C13  SING N N 3  
DX1 N7  C6   SING Y N 4  
DX1 N7  C8   DOUB Y N 5  
DX1 C2  N1   DOUB Y N 6  
DX1 C2  N12  SING N N 7  
DX1 C2  C3   SING Y N 8  
DX1 N1  C10  SING Y N 9  
DX1 C6  C16  SING N N 10 
DX1 N11 C10  SING N N 11 
DX1 C10 N9   DOUB N N 12 
DX1 N9  C8   SING N N 13 
DX1 C8  C3   SING Y N 14 
DX1 C16 C17  SING N N 15 
DX1 C16 C18  SING N N 16 
DX1 N4  C3   DOUB Y N 17 
DX1 C13 C14  SING Y N 18 
DX1 C13 C15  SING N N 19 
DX1 N11 HN11 SING N N 20 
DX1 N11 HN1A SING N N 21 
DX1 N12 HN12 SING N N 22 
DX1 N12 HN1B SING N N 23 
DX1 C16 H16  SING N N 24 
DX1 C17 H17  SING N N 25 
DX1 C17 H17A SING N N 26 
DX1 C17 H17B SING N N 27 
DX1 C18 H18  SING Y N 28 
DX1 C18 H18A SING N N 29 
DX1 C18 H18B SING N N 30 
DX1 C13 H13  SING N N 31 
DX1 C14 H14  SING N N 32 
DX1 C14 H14A SING N N 33 
DX1 C14 H14B SING N N 34 
DX1 C15 H15  SING N N 35 
DX1 C15 H15A SING N N 36 
DX1 C15 H15B SING N N 37 
# 
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 
DX1 SMILES           ACDLabs              10.04 n1c2c(nc(c1C(C)C)C(C)C)nc(nc2N)N                                                                               
DX1 InChI            InChI                1.02b InChI=1/C12H18N6/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11/h5-6H,1-4H3,(H4,13,14,16,17,18)/f/h13-14H2 
DX1 InChIKey         InChI                1.02b LIVXWXAMTVJGCO-AONCVQJMCH                                                                                      
DX1 SMILES_CANONICAL CACTVS               3.341 CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C                                                                                 
DX1 SMILES           CACTVS               3.341 CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C                                                                                 
DX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C                                                                             
DX1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)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 
DX1 "SYSTEMATIC NAME" ACDLabs              10.04 6,7-bis(1-methylethyl)pteridine-2,4-diamine 
DX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6,7-di(propan-2-yl)pteridine-2,4-diamine    
# 
