data_5JT
# 
_chem_comp.id                                    5JT 
_chem_comp.name                                  "(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-05 
_chem_comp.pdbx_modified_date                    2017-03-17 
_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                        217.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5JT 
_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        5E3Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5JT C2  C1  C 0 1 Y N N 37.026 3.414  18.420 -1.859 -2.265 -0.250 C2  5JT 1  
5JT C4  C2  C 0 1 Y N N 35.317 1.820  18.978 -0.365 -0.527 0.019  C4  5JT 2  
5JT C5  C3  C 0 1 Y N N 34.430 2.917  19.160 -1.451 0.356  0.119  C5  5JT 3  
5JT C6  C4  C 0 1 Y N N 34.893 4.218  18.979 -2.755 -0.163 0.021  C6  5JT 4  
5JT C8  C5  C 0 1 Y N N 32.782 4.468  19.556 -2.917 2.055  0.322  C8  5JT 5  
5JT N10 N1  N 0 1 N N N 34.998 0.498  19.143 0.936  -0.065 0.110  N10 5JT 6  
5JT C11 C6  C 0 1 N N N 33.635 -0.051 19.076 1.192  0.984  -0.885 C11 5JT 7  
5JT C12 C7  C 0 1 N N N 33.263 -0.423 20.548 2.588  1.571  -0.661 C12 5JT 8  
5JT C13 C8  C 0 1 N N N 34.273 -1.482 21.098 3.631  0.457  -0.787 C13 5JT 9  
5JT C14 C9  C 0 1 N N R 35.768 -1.038 20.933 3.313  -0.645 0.227  C14 5JT 10 
5JT N1  N2  N 0 1 Y N N 36.602 2.139  18.642 -0.618 -1.820 -0.164 N1  5JT 11 
5JT N3  N3  N 0 1 Y N N 36.181 4.454  18.616 -2.906 -1.474 -0.162 N3  5JT 12 
5JT N7  N4  N 0 1 Y N N 33.895 5.083  19.241 -3.619 0.890  0.147  N7  5JT 13 
5JT C9  C10 C 0 1 Y N N 32.982 3.142  19.539 -1.599 1.797  0.313  C9  5JT 14 
5JT C15 C11 C 0 1 N N N 36.044 -0.469 19.509 1.896  -1.168 -0.023 C15 5JT 15 
5JT N16 N5  N 0 1 N N N 36.703 -2.161 21.193 3.402  -0.100 1.588  N16 5JT 16 
5JT H1  H1  H 0 1 N N N 38.037 3.596  18.087 -2.020 -3.322 -0.403 H1  5JT 17 
5JT H2  H2  H 0 1 N N N 31.847 4.954  19.793 -3.358 3.032  0.447  H2  5JT 18 
5JT H3  H3  H 0 1 N N N 32.936 0.701  18.681 1.134  0.557  -1.886 H3  5JT 19 
5JT H4  H4  H 0 1 N N N 33.612 -0.945 18.436 0.446  1.772  -0.782 H4  5JT 20 
5JT H5  H5  H 0 1 N N N 33.304 0.480  21.174 2.783  2.339  -1.410 H5  5JT 21 
5JT H6  H6  H 0 1 N N N 32.246 -0.841 20.573 2.642  2.010  0.335  H6  5JT 22 
5JT H7  H7  H 0 1 N N N 34.069 -1.640 22.167 3.603  0.044  -1.795 H7  5JT 23 
5JT H8  H8  H 0 1 N N N 34.124 -2.426 20.553 4.622  0.863  -0.587 H8  5JT 24 
5JT H9  H9  H 0 1 N N N 35.963 -0.237 21.661 4.028  -1.461 0.114  H9  5JT 25 
5JT H10 H10 H 0 1 N N N 33.992 6.077  19.200 -4.586 0.822  0.118  H10 5JT 26 
5JT H11 H11 H 0 1 N N N 32.249 2.379  19.755 -0.802 2.517  0.429  H11 5JT 27 
5JT H12 H12 H 0 1 N N N 36.048 -1.294 18.781 1.662  -1.944 0.707  H12 5JT 28 
5JT H13 H13 H 0 1 N N N 37.023 0.032  19.500 1.835  -1.585 -1.028 H13 5JT 29 
5JT H14 H14 H 0 1 N N N 36.533 -2.533 22.106 4.328  0.254  1.776  H14 5JT 30 
5JT H15 H15 H 0 1 N N N 36.561 -2.877 20.510 2.704  0.613  1.738  H15 5JT 31 
# 
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 
5JT C2  N3  DOUB Y N 1  
5JT C2  N1  SING Y N 2  
5JT N3  C6  SING Y N 3  
5JT N1  C4  DOUB Y N 4  
5JT C4  N10 SING N N 5  
5JT C4  C5  SING Y N 6  
5JT C6  C5  DOUB Y N 7  
5JT C6  N7  SING Y N 8  
5JT C11 N10 SING N N 9  
5JT C11 C12 SING N N 10 
5JT N10 C15 SING N N 11 
5JT C5  C9  SING Y N 12 
5JT N7  C8  SING Y N 13 
5JT C15 C14 SING N N 14 
5JT C9  C8  DOUB Y N 15 
5JT C12 C13 SING N N 16 
5JT C14 C13 SING N N 17 
5JT C14 N16 SING N N 18 
5JT C2  H1  SING N N 19 
5JT C8  H2  SING N N 20 
5JT C11 H3  SING N N 21 
5JT C11 H4  SING N N 22 
5JT C12 H5  SING N N 23 
5JT C12 H6  SING N N 24 
5JT C13 H7  SING N N 25 
5JT C13 H8  SING N N 26 
5JT C14 H9  SING N N 27 
5JT N7  H10 SING N N 28 
5JT C9  H11 SING N N 29 
5JT C15 H12 SING N N 30 
5JT C15 H13 SING N N 31 
5JT N16 H14 SING N N 32 
5JT N16 H15 SING N N 33 
# 
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 
5JT SMILES           ACDLabs              12.01 "c2nc3c(c(N1CC(CCC1)N)n2)ccn3"                                                                                   
5JT InChI            InChI                1.03  "InChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1" 
5JT InChIKey         InChI                1.03  RAXIOGMWIDLDQC-MRVPVSSYSA-N                                                                                      
5JT SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23"                                                                               
5JT SMILES           CACTVS               3.385 "N[CH]1CCCN(C1)c2ncnc3[nH]ccc23"                                                                                 
5JT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)N"                                                                              
5JT SMILES           "OpenEye OEToolkits" 1.9.2 "c1c[nH]c2c1c(ncn2)N3CCCC(C3)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 
5JT "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine" 
5JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5JT "Create component" 2015-10-05 EBI  
5JT "Initial release"  2017-03-22 RCSB 
# 
