data_3Q6
# 
_chem_comp.id                                    3Q6 
_chem_comp.name                                  "tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H30 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-18 
_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                        438.526 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3Q6 
_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        3QD4 
_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 
3Q6 C1   C1   C 0 1 Y N N -41.124 16.469 12.948 -3.393 -1.934 -0.652 C1   3Q6 1  
3Q6 C2   C2   C 0 1 Y N N -42.282 17.141 12.600 -2.557 -0.877 -0.511 C2   3Q6 2  
3Q6 C3   C3   C 0 1 Y N N -43.340 15.152 11.822 -4.334 0.561  0.308  C3   3Q6 3  
3Q6 C4   C4   C 0 1 Y N N -44.807 18.542 11.873 -0.714 1.317  -0.236 C4   3Q6 4  
3Q6 C5   C5   C 0 1 Y N N -41.083 15.098 12.724 -4.756 -1.798 -0.323 C5   3Q6 5  
3Q6 C6   C6   C 0 1 Y N N -43.376 16.511 12.036 -3.014 0.366  -0.036 C6   3Q6 6  
3Q6 C7   C7   C 0 1 Y N N -42.190 14.487 12.179 -5.248 -0.504 0.175  C7   3Q6 7  
3Q6 C8   C8   C 0 1 Y N N -44.584 17.207 11.627 -2.054 1.488  0.104  C8   3Q6 8  
3Q6 C9   C9   C 0 1 Y N N -46.020 19.050 11.444 0.152  2.399  -0.082 C9   3Q6 9  
3Q6 C10  C10  C 0 1 Y N N -40.142 14.033 12.906 -5.857 -2.650 -0.350 C10  3Q6 10 
3Q6 C11  C11  C 0 1 Y N N -46.650 17.015 10.629 -1.610 3.679  0.685  C11  3Q6 11 
3Q6 C12  C12  C 0 1 N N N -50.474 21.703 12.333 4.000  -1.399 0.216  C12  3Q6 12 
3Q6 C13  C13  C 0 1 N N N -47.046 22.569 13.040 4.342  2.260  0.077  C13  3Q6 13 
3Q6 C14  C14  C 0 1 N N N -45.171 21.282 11.955 2.210  3.536  -0.168 C14  3Q6 14 
3Q6 C15  C15  C 0 1 N N N -47.462 21.002 11.099 2.112  1.168  0.339  C15  3Q6 15 
3Q6 C16  C16  C 0 1 N N R -45.651 21.965 13.229 3.651  3.407  -0.666 C16  3Q6 16 
3Q6 C17  C17  C 0 1 N N R -48.039 21.627 12.357 3.550  0.968  -0.144 C17  3Q6 17 
3Q6 C18  C18  C 0 1 N N N -45.672 20.948 14.345 3.647  3.113  -2.168 C18  3Q6 18 
3Q6 C19  C19  C 0 1 N N N -53.151 22.124 13.473 5.067  -4.747 1.335  C19  3Q6 19 
3Q6 C20  C20  C 0 1 N N N -53.561 23.292 11.317 4.879  -3.881 -1.000 C20  3Q6 20 
3Q6 C21  C21  C 0 1 N N N -53.192 20.878 11.295 2.843  -4.049 0.437  C21  3Q6 21 
3Q6 C22  C22  C 0 1 N N N -52.807 22.166 11.991 4.344  -3.752 0.427  C22  3Q6 22 
3Q6 N23  N23  N 0 1 Y N N -45.495 16.444 11.000 -2.461 2.674  0.557  N23  3Q6 23 
3Q6 N24  N24  N 0 1 Y N N -46.952 18.301 10.842 -0.328 3.551  0.376  N24  3Q6 24 
3Q6 N25  N25  N 0 1 Y N N -40.641 12.862 12.498 -6.922 -1.956 0.087  N25  3Q6 25 
3Q6 N26  N26  N 0 1 Y N N -41.877 13.157 12.067 -6.541 -0.649 0.408  N26  3Q6 26 
3Q6 N27  N27  N 0 1 N N N -46.302 20.402 11.727 1.495  2.275  -0.402 N27  3Q6 27 
3Q6 N28  N28  N 0 1 N N N -38.897 14.194 13.427 -5.855 -3.976 -0.755 N28  3Q6 28 
3Q6 N29  N29  N 0 1 N N N -47.611 16.226 9.984  -2.071 4.895  1.159  N29  3Q6 29 
3Q6 N30  N30  N 0 1 N N N -49.269 22.313 12.096 4.173  -0.122 0.610  N30  3Q6 30 
3Q6 O31  O31  O 0 1 N N N -50.660 20.644 12.915 3.328  -1.646 -0.766 O31  3Q6 31 
3Q6 O32  O32  O 0 1 N N N -51.427 22.497 11.789 4.572  -2.401 0.909  O32  3Q6 32 
3Q6 H1   H1   H 0 1 N N N -40.282 16.991 13.378 -3.016 -2.877 -1.019 H1   3Q6 33 
3Q6 H2   H2   H 0 1 N N N -42.334 18.205 12.777 -1.515 -0.991 -0.771 H2   3Q6 34 
3Q6 H3   H3   H 0 1 N N N -44.181 14.629 11.391 -4.667 1.522  0.671  H3   3Q6 35 
3Q6 H4   H4   H 0 1 N N N -44.076 19.159 12.373 -0.353 0.368  -0.606 H4   3Q6 36 
3Q6 H13  H13  H 0 1 N N N -46.946 23.469 12.416 5.355  2.136  -0.306 H13  3Q6 37 
3Q6 H13A H13A H 0 0 N N N -47.445 22.823 14.033 4.380  2.487  1.142  H13A 3Q6 38 
3Q6 H14  H14  H 0 1 N N N -44.223 20.741 12.087 2.213  3.758  0.899  H14  3Q6 39 
3Q6 H14A H14A H 0 0 N N N -44.998 21.985 11.127 1.710  4.342  -0.705 H14A 3Q6 40 
3Q6 H15  H15  H 0 1 N N N -47.218 21.729 10.310 1.542  0.255  0.170  H15  3Q6 41 
3Q6 H15A H15A H 0 0 N N N -48.131 20.278 10.612 2.116  1.402  1.404  H15A 3Q6 42 
3Q6 H16  H16  H 0 1 N N N -44.963 22.786 13.478 4.186  4.337  -0.478 H16  3Q6 43 
3Q6 H17  H17  H 0 1 N N N -48.247 20.794 13.045 3.546  0.721  -1.206 H17  3Q6 44 
3Q6 H18  H18  H 0 1 N N N -44.666 20.521 14.472 3.111  2.183  -2.355 H18  3Q6 45 
3Q6 H18A H18A H 0 0 N N N -45.983 21.436 15.280 3.155  3.930  -2.697 H18A 3Q6 46 
3Q6 H18B H18B H 0 0 N N N -46.382 20.145 14.096 4.674  3.018  -2.522 H18B 3Q6 47 
3Q6 H19  H19  H 0 1 N N N -52.599 21.303 13.955 6.136  -4.536 1.328  H19  3Q6 48 
3Q6 H19A H19A H 0 0 N N N -52.871 23.079 13.941 4.685  -4.655 2.352  H19A 3Q6 49 
3Q6 H19B H19B H 0 0 N N N -54.232 21.959 13.594 4.895  -5.761 0.973  H19B 3Q6 50 
3Q6 H20  H20  H 0 1 N N N -53.307 23.315 10.247 4.364  -3.171 -1.648 H20  3Q6 51 
3Q6 H20A H20A H 0 0 N N N -54.643 23.130 11.433 5.949  -3.669 -1.008 H20A 3Q6 52 
3Q6 H20B H20B H 0 0 N N N -53.282 24.249 11.781 4.708  -4.894 -1.363 H20B 3Q6 53 
3Q6 H21  H21  H 0 1 N N N -52.930 20.944 10.229 2.671  -5.063 0.074  H21  3Q6 54 
3Q6 H21A H21A H 0 0 N N N -52.651 20.037 11.754 2.461  -3.957 1.453  H21A 3Q6 55 
3Q6 H21B H21B H 0 0 N N N -54.275 20.716 11.396 2.327  -3.340 -0.211 H21B 3Q6 56 
3Q6 HN28 HN28 H 0 0 N N N -38.430 13.310 13.454 -5.031 -4.390 -1.056 HN28 3Q6 57 
3Q6 HN2A HN2A H 0 0 N N N -38.376 14.829 12.856 -6.678 -4.490 -0.737 HN2A 3Q6 58 
3Q6 HN29 HN29 H 0 0 N N N -48.414 16.783 9.775  -1.457 5.640  1.261  HN29 3Q6 59 
3Q6 HN2B HN2B H 0 0 N N N -47.228 15.862 9.135  -3.007 5.003  1.389  HN2B 3Q6 60 
3Q6 HN30 HN30 H 0 0 N N N -49.249 23.246 11.737 4.710  0.075  1.394  HN30 3Q6 61 
3Q6 HN25 HN25 H 0 0 N N N -40.194 11.968 12.511 -7.821 -2.310 0.169  HN25 3Q6 62 
# 
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 
3Q6 C2  C1   DOUB Y N 1  
3Q6 C5  C1   SING Y N 2  
3Q6 C1  H1   SING N N 3  
3Q6 C6  C2   SING Y N 4  
3Q6 C2  H2   SING N N 5  
3Q6 C3  C6   DOUB Y N 6  
3Q6 C3  C7   SING Y N 7  
3Q6 C3  H3   SING N N 8  
3Q6 C9  C4   DOUB Y N 9  
3Q6 C8  C4   SING Y N 10 
3Q6 C4  H4   SING N N 11 
3Q6 C7  C5   SING Y N 12 
3Q6 C5  C10  DOUB Y N 13 
3Q6 C8  C6   SING Y N 14 
3Q6 N26 C7   DOUB Y N 15 
3Q6 N23 C8   DOUB Y N 16 
3Q6 N24 C9   SING Y N 17 
3Q6 C9  N27  SING N N 18 
3Q6 N25 C10  SING Y N 19 
3Q6 C10 N28  SING N N 20 
3Q6 N29 C11  SING N N 21 
3Q6 C11 N24  DOUB Y N 22 
3Q6 C11 N23  SING Y N 23 
3Q6 O32 C12  SING N N 24 
3Q6 N30 C12  SING N N 25 
3Q6 C12 O31  DOUB N N 26 
3Q6 C17 C13  SING N N 27 
3Q6 C13 C16  SING N N 28 
3Q6 C13 H13  SING N N 29 
3Q6 C13 H13A SING N N 30 
3Q6 N27 C14  SING N N 31 
3Q6 C14 C16  SING N N 32 
3Q6 C14 H14  SING N N 33 
3Q6 C14 H14A SING N N 34 
3Q6 C15 N27  SING N N 35 
3Q6 C15 C17  SING N N 36 
3Q6 C15 H15  SING N N 37 
3Q6 C15 H15A SING N N 38 
3Q6 C16 C18  SING N N 39 
3Q6 C16 H16  SING N N 40 
3Q6 N30 C17  SING N N 41 
3Q6 C17 H17  SING N N 42 
3Q6 C18 H18  SING N N 43 
3Q6 C18 H18A SING N N 44 
3Q6 C18 H18B SING N N 45 
3Q6 C22 C19  SING N N 46 
3Q6 C19 H19  SING N N 47 
3Q6 C19 H19A SING N N 48 
3Q6 C19 H19B SING N N 49 
3Q6 C20 C22  SING N N 50 
3Q6 C20 H20  SING N N 51 
3Q6 C20 H20A SING N N 52 
3Q6 C20 H20B SING N N 53 
3Q6 C21 C22  SING N N 54 
3Q6 C21 H21  SING N N 55 
3Q6 C21 H21A SING N N 56 
3Q6 C21 H21B SING N N 57 
3Q6 O32 C22  SING N N 58 
3Q6 N26 N25  SING Y N 59 
3Q6 N28 HN28 SING N N 60 
3Q6 N28 HN2A SING N N 61 
3Q6 N29 HN29 SING N N 62 
3Q6 N29 HN2B SING N N 63 
3Q6 N30 HN30 SING N N 64 
3Q6 N25 HN25 SING N N 65 
# 
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 
3Q6 SMILES           ACDLabs              12.01 "O=C(OC(C)(C)C)NC4CC(C)CN(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4"                                                                                                                                                  
3Q6 SMILES_CANONICAL CACTVS               3.370 "C[C@@H]1C[C@H](CN(C1)c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C"                                                                                                                                      
3Q6 SMILES           CACTVS               3.370 "C[CH]1C[CH](CN(C1)c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C"                                                                                                                                         
3Q6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]1C[C@H](C[N@](C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C"                                                                                                                                   
3Q6 SMILES           "OpenEye OEToolkits" 1.7.0 "CC1CC(CN(C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)OC(C)(C)C"                                                                                                                                               
3Q6 InChI            InChI                1.03  "InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1" 
3Q6 InChIKey         InChI                1.03  YEIVLMDWYXFKHN-TZMCWYRMSA-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 
3Q6 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate"         
3Q6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "tert-butyl N-[(1S,3R,5R)-1-[2-azanyl-6-(3-azanyl-2H-indazol-6-yl)pyrimidin-4-yl]-5-methyl-piperidin-3-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3Q6 "Create component"     2011-01-18 RCSB 
3Q6 "Modify aromatic_flag" 2011-06-04 RCSB 
3Q6 "Modify descriptor"    2011-06-04 RCSB 
# 
