data_P2X
# 
_chem_comp.id                                    P2X 
_chem_comp.name                                  "2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-25 
_chem_comp.pdbx_modified_date                    2013-05-03 
_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                        308.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P2X 
_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        4JT5 
_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 
P2X O1  O1  O 0 1 N N N 57.850 1.827  -47.343 6.502  -1.032 0.532  O1  P2X 1  
P2X C22 C22 C 0 1 Y N N 56.553 1.422  -47.199 5.276  -0.556 0.187  C22 P2X 2  
P2X C20 C20 C 0 1 Y N N 55.814 1.119  -48.344 4.139  -1.198 0.635  C20 P2X 3  
P2X C17 C17 C 0 1 Y N N 54.488 0.706  -48.175 2.881  -0.705 0.278  C17 P2X 4  
P2X C18 C18 C 0 1 Y N N 53.867 0.588  -46.836 2.780  0.440  -0.535 C18 P2X 5  
P2X C21 C21 C 0 1 Y N N 54.626 0.897  -45.713 3.938  1.072  -0.975 C21 P2X 6  
P2X C23 C23 C 0 1 Y N N 55.960 1.310  -45.917 5.172  0.579  -0.611 C23 P2X 7  
P2X C16 C16 C 0 1 Y N N 53.553 0.349  -49.177 1.511  -1.125 0.568  C16 P2X 8  
P2X C12 C12 C 0 1 Y N N 52.410 0.030  -48.447 0.687  -0.248 -0.059 C12 P2X 9  
P2X N5  N5  N 0 1 Y N N 52.602 0.170  -47.087 1.437  0.695  -0.723 N5  P2X 10 
P2X C9  C9  C 0 1 Y N N 51.170 -0.412 -49.142 -0.790 -0.298 -0.033 C9  P2X 11 
P2X C10 C10 C 0 1 Y N N 50.644 -0.073 -50.500 -1.694 0.845  0.095  C10 P2X 12 
P2X C11 C11 C 0 1 Y N N 49.446 -0.782 -50.622 -3.001 0.324  0.067  C11 P2X 13 
P2X N2  N2  N 0 1 Y N N 49.232 -1.517 -49.429 -2.887 -1.028 -0.068 N2  P2X 14 
P2X C8  C8  C 0 1 N N N 48.120 -2.412 -49.071 -4.008 -1.968 -0.142 C8  P2X 15 
P2X C13 C13 C 0 1 N N N 47.479 -3.077 -50.302 -3.954 -2.722 -1.472 C13 P2X 16 
P2X C14 C14 C 0 1 N N N 47.131 -1.646 -48.202 -3.912 -2.966 1.014  C14 P2X 17 
P2X N3  N3  N 0 1 Y N N 50.302 -1.265 -48.558 -1.534 -1.377 -0.126 N3  P2X 18 
P2X N4  N4  N 0 1 Y N N 48.727 -0.668 -51.773 -4.028 1.169  0.168  N4  P2X 19 
P2X C19 C19 C 0 1 Y N N 49.156 0.112  -52.778 -3.823 2.462  0.291  C19 P2X 20 
P2X N6  N6  N 0 1 Y N N 50.303 0.803  -52.686 -2.615 2.993  0.322  N6  P2X 21 
P2X C15 C15 C 0 1 Y N N 51.063 0.733  -51.573 -1.528 2.233  0.229  C15 P2X 22 
P2X N7  N7  N 0 1 N N N 52.207 1.458  -51.552 -0.266 2.795  0.262  N7  P2X 23 
P2X H1  H1  H 0 1 N N N 58.226 1.997  -46.487 6.851  -0.662 1.355  H1  P2X 24 
P2X H2  H2  H 0 1 N N N 56.252 1.201  -49.328 4.221  -2.077 1.258  H2  P2X 25 
P2X H3  H3  H 0 1 N N N 54.209 0.824  -44.719 3.869  1.951  -1.599 H3  P2X 26 
P2X H4  H4  H 0 1 N N N 56.559 1.553  -45.052 6.068  1.077  -0.953 H4  P2X 27 
P2X H5  H5  H 0 1 N N N 53.692 0.329  -50.248 1.212  -1.973 1.166  H5  P2X 28 
P2X H6  H6  H 0 1 N N N 51.909 -0.011 -46.389 1.076  1.429  -1.245 H6  P2X 29 
P2X H7  H7  H 0 1 N N N 48.532 -3.222 -48.451 -4.947 -1.420 -0.072 H7  P2X 30 
P2X H8  H8  H 0 1 N N N 46.657 -3.733 -49.979 -3.014 -3.270 -1.542 H8  P2X 31 
P2X H9  H9  H 0 1 N N N 47.086 -2.301 -50.975 -4.788 -3.422 -1.527 H9  P2X 32 
P2X H10 H10 H 0 1 N N N 48.236 -3.673 -50.833 -4.022 -2.011 -2.295 H10 P2X 33 
P2X H11 H11 H 0 1 N N N 47.661 -1.201 -47.347 -3.950 -2.430 1.962  H11 P2X 34 
P2X H12 H12 H 0 1 N N N 46.661 -0.849 -48.797 -4.746 -3.666 0.959  H12 P2X 35 
P2X H13 H13 H 0 1 N N N 46.356 -2.335 -47.835 -2.973 -3.514 0.945  H13 P2X 36 
P2X H14 H14 H 0 1 N N N 48.566 0.185  -53.679 -4.679 3.116  0.370  H14 P2X 37 
P2X H15 H15 H 0 1 N N N 52.304 1.954  -52.415 -0.162 3.758  0.216  H15 P2X 38 
P2X H16 H16 H 0 1 N N N 52.174 2.111  -50.795 0.517  2.225  0.332  H16 P2X 39 
# 
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 
P2X C19 N6  DOUB Y N 1  
P2X C19 N4  SING Y N 2  
P2X N6  C15 SING Y N 3  
P2X N4  C11 DOUB Y N 4  
P2X C15 N7  SING N N 5  
P2X C15 C10 DOUB Y N 6  
P2X C11 C10 SING Y N 7  
P2X C11 N2  SING Y N 8  
P2X C10 C9  SING Y N 9  
P2X C13 C8  SING N N 10 
P2X N2  C8  SING N N 11 
P2X N2  N3  SING Y N 12 
P2X C16 C12 DOUB Y N 13 
P2X C16 C17 SING Y N 14 
P2X C9  N3  DOUB Y N 15 
P2X C9  C12 SING N N 16 
P2X C8  C14 SING N N 17 
P2X C12 N5  SING Y N 18 
P2X C20 C17 DOUB Y N 19 
P2X C20 C22 SING Y N 20 
P2X C17 C18 SING Y N 21 
P2X O1  C22 SING N N 22 
P2X C22 C23 DOUB Y N 23 
P2X N5  C18 SING Y N 24 
P2X C18 C21 DOUB Y N 25 
P2X C23 C21 SING Y N 26 
P2X O1  H1  SING N N 27 
P2X C20 H2  SING N N 28 
P2X C21 H3  SING N N 29 
P2X C23 H4  SING N N 30 
P2X C16 H5  SING N N 31 
P2X N5  H6  SING N N 32 
P2X C8  H7  SING N N 33 
P2X C13 H8  SING N N 34 
P2X C13 H9  SING N N 35 
P2X C13 H10 SING N N 36 
P2X C14 H11 SING N N 37 
P2X C14 H12 SING N N 38 
P2X C14 H13 SING N N 39 
P2X C19 H14 SING N N 40 
P2X N7  H15 SING N N 41 
P2X N7  H16 SING N N 42 
# 
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 
P2X SMILES           ACDLabs              12.01 "n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N"                                                                                  
P2X InChI            InChI                1.03  "InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)" 
P2X InChIKey         InChI                1.03  MFAQYJIYDMLAIM-UHFFFAOYSA-N                                                                                                  
P2X SMILES_CANONICAL CACTVS               3.370 "CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14"                                                                                 
P2X SMILES           CACTVS               3.370 "CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14"                                                                                 
P2X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N"                                                                               
P2X SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)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 
P2X "SYSTEMATIC NAME" ACDLabs              12.01 "2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol" 
P2X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P2X "Create component" 2013-03-25 RCSB 
P2X "Initial release"  2013-05-08 RCSB 
# 
