data_AB3
# 
_chem_comp.id                                    AB3 
_chem_comp.name                                  "3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-22 
_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                        283.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AB3 
_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        1WMA 
_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 
AB3 C20  C20  C 0 1 N N N 30.238 18.402 -0.030 2.425  3.202  0.342  C20  AB3 1  
AB3 C14  C14  C 0 1 N N N 29.614 17.222 -0.775 2.924  1.770  0.138  C14  AB3 2  
AB3 C19  C19  C 0 1 N N N 30.652 16.120 -1.096 3.698  1.683  -1.180 C19  AB3 3  
AB3 C21  C21  C 0 1 N N N 28.972 17.722 -2.106 3.845  1.380  1.296  C21  AB3 4  
AB3 N11  N11  N 0 1 Y N N 28.600 16.644 0.127  1.780  0.856  0.093  N11  AB3 5  
AB3 N15  N15  N 0 1 Y N N 28.476 16.906 1.380  0.439  1.233  0.219  N15  AB3 6  
AB3 C7   C7   C 0 1 Y N N 27.727 15.687 -0.239 1.857  -0.494 -0.082 C7   AB3 7  
AB3 N3   N3   N 0 1 Y N N 27.503 15.136 -1.458 2.858  -1.360 -0.241 N3   AB3 8  
AB3 C6   C6   C 0 1 Y N N 26.530 14.235 -1.527 2.618  -2.644 -0.383 C6   AB3 9  
AB3 N5   N5   N 0 1 Y N N 25.770 13.852 -0.476 1.396  -3.148 -0.373 N5   AB3 10 
AB3 C2   C2   C 0 1 Y N N 25.987 14.380 0.735  0.333  -2.366 -0.215 C2   AB3 11 
AB3 N1   N1   N 0 1 N N N 25.145 13.997 1.715  -0.942 -2.897 -0.205 N1   AB3 12 
AB3 C4   C4   C 0 1 Y N N 26.996 15.341 0.907  0.538  -0.985 -0.058 C4   AB3 13 
AB3 C13  C13  C 0 1 Y N N 27.531 16.148 1.938  -0.332 0.175  0.135  C13  AB3 14 
AB3 C18  C18  C 0 1 Y N N 27.221 16.220 3.316  -1.812 0.158  0.220  C18  AB3 15 
AB3 C28  C28  C 0 1 Y N N 27.070 15.053 4.067  -2.562 1.105  -0.473 C28  AB3 16 
AB3 C27  C27  C 0 1 Y N N 27.038 17.462 3.970  -2.457 -0.803 0.998  C27  AB3 17 
AB3 C30  C30  C 0 1 Y N N 26.708 17.471 5.335  -3.835 -0.817 1.075  C30  AB3 18 
AB3 C26  C26  C 0 1 Y N N 26.558 16.277 6.036  -4.579 0.121  0.383  C26  AB3 19 
AB3 C29  C29  C 0 1 Y N N 26.744 15.055 5.422  -3.945 1.080  -0.394 C29  AB3 20 
AB3 O33  O33  O 0 1 N N N 26.607 13.886 6.079  -4.681 1.999  -1.073 O33  AB3 21 
AB3 H201 1H20 H 0 0 N N N 29.490 19.196 0.201  1.770  3.480  -0.483 H201 AB3 22 
AB3 H202 2H20 H 0 0 N N N 30.765 18.063 0.892  1.874  3.264  1.281  H202 AB3 23 
AB3 H203 3H20 H 0 0 N N N 31.108 18.817 -0.589 3.277  3.882  0.375  H203 AB3 24 
AB3 H191 1H19 H 0 0 N N N 30.196 15.259 -1.639 4.549  2.363  -1.147 H191 AB3 25 
AB3 H192 2H19 H 0 0 N N N 31.522 16.535 -1.655 4.053  0.663  -1.326 H192 AB3 26 
AB3 H193 3H19 H 0 0 N N N 31.179 15.781 -0.173 3.042  1.961  -2.005 H193 AB3 27 
AB3 H211 1H21 H 0 0 N N N 28.516 16.861 -2.649 3.294  1.442  2.234  H211 AB3 28 
AB3 H212 2H21 H 0 0 N N N 28.240 18.546 -1.936 4.200  0.360  1.150  H212 AB3 29 
AB3 H213 3H21 H 0 0 N N N 29.699 18.281 -2.739 4.696  2.060  1.329  H213 AB3 30 
AB3 H6   H6   H 0 1 N N N 26.342 13.778 -2.513 3.453  -3.316 -0.514 H6   AB3 31 
AB3 HN11 1HN1 H 0 0 N N N 25.310 14.399 2.637  -1.710 -2.318 -0.325 HN11 AB3 32 
AB3 HN12 2HN1 H 0 0 N N N 25.134 12.979 1.780  -1.069 -3.851 -0.078 HN12 AB3 33 
AB3 H28  H28  H 0 1 N N N 27.215 14.081 3.565  -2.068 1.852  -1.077 H28  AB3 34 
AB3 H27  H27  H 0 1 N N N 27.151 18.412 3.421  -1.878 -1.537 1.539  H27  AB3 35 
AB3 H30  H30  H 0 1 N N N 26.564 18.428 5.863  -4.333 -1.562 1.678  H30  AB3 36 
AB3 H26  H26  H 0 1 N N N 26.285 16.299 7.104  -5.657 0.106  0.447  H26  AB3 37 
AB3 H33  H33  H 0 1 N N N 26.384 13.887 7.002  -4.797 2.756  -0.482 H33  AB3 38 
# 
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 
AB3 C20 C14  SING N N 1  
AB3 C20 H201 SING N N 2  
AB3 C20 H202 SING N N 3  
AB3 C20 H203 SING N N 4  
AB3 C14 C19  SING N N 5  
AB3 C14 C21  SING N N 6  
AB3 C14 N11  SING N N 7  
AB3 C19 H191 SING N N 8  
AB3 C19 H192 SING N N 9  
AB3 C19 H193 SING N N 10 
AB3 C21 H211 SING N N 11 
AB3 C21 H212 SING N N 12 
AB3 C21 H213 SING N N 13 
AB3 N11 N15  SING Y N 14 
AB3 N11 C7   SING Y N 15 
AB3 N15 C13  DOUB Y N 16 
AB3 C7  N3   DOUB Y N 17 
AB3 C7  C4   SING Y N 18 
AB3 N3  C6   SING Y N 19 
AB3 C6  N5   DOUB Y N 20 
AB3 C6  H6   SING N N 21 
AB3 N5  C2   SING Y N 22 
AB3 C2  N1   SING N N 23 
AB3 C2  C4   DOUB Y N 24 
AB3 N1  HN11 SING N N 25 
AB3 N1  HN12 SING N N 26 
AB3 C4  C13  SING Y N 27 
AB3 C13 C18  SING Y N 28 
AB3 C18 C28  SING Y N 29 
AB3 C18 C27  DOUB Y N 30 
AB3 C28 C29  DOUB Y N 31 
AB3 C28 H28  SING N N 32 
AB3 C27 C30  SING Y N 33 
AB3 C27 H27  SING N N 34 
AB3 C30 C26  DOUB Y N 35 
AB3 C30 H30  SING N N 36 
AB3 C26 C29  SING Y N 37 
AB3 C26 H26  SING N N 38 
AB3 C29 O33  SING N N 39 
AB3 O33 H33  SING N N 40 
# 
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 
AB3 SMILES           ACDLabs              10.04 "n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)(C)C)N"                                                                        
AB3 SMILES_CANONICAL CACTVS               3.341 "CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13"                                                                          
AB3 SMILES           CACTVS               3.341 "CC(C)(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13"                                                                          
AB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N"                                                                        
AB3 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N"                                                                        
AB3 InChI            InChI                1.03  "InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)" 
AB3 InChIKey         InChI                1.03  CPLGZXQPPYRNRC-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 
AB3 "SYSTEMATIC NAME" ACDLabs              10.04 "3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol" 
AB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-amino-1-tert-butyl-pyrazolo[5,4-d]pyrimidin-3-yl)phenol"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AB3 "Create component"     2004-07-22 RCSB 
AB3 "Modify aromatic_flag" 2011-06-04 RCSB 
AB3 "Modify descriptor"    2011-06-04 RCSB 
# 
