data_M02
# 
_chem_comp.id                                    M02 
_chem_comp.name                                  1-(9H-purin-6-yl)piperidin-4-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C10 H14 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        218.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M02 
_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        2VNY 
_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 
M02 CAK  CAK  C 0 1 N N N 8.863  9.023  5.213  8.863  9.023  5.213  CAK  M02 1  
M02 CAM  CAM  C 0 1 N N N 9.777  8.441  4.138  9.777  8.441  4.138  CAM  M02 2  
M02 CAP  CAP  C 0 1 N N N 8.178  10.284 4.721  8.178  10.284 4.721  CAP  M02 3  
M02 CAO  CAO  C 0 1 N N N 9.013  8.285  2.821  9.013  8.285  2.821  CAO  M02 4  
M02 C7   C7   C 0 1 N N N 8.248  9.536  2.438  8.248  9.536  2.438  C7   M02 5  
M02 N6   N6   N 0 1 N N N 7.378  9.990  3.528  7.378  9.990  3.528  N6   M02 6  
M02 C6   C6   C 0 1 Y N N 5.960  9.904  3.572  5.960  9.904  3.572  C6   M02 7  
M02 C5   C5   C 0 1 Y N N 5.119  9.812  2.453  5.119  9.812  2.453  C5   M02 8  
M02 N7   N7   N 0 1 Y N N 5.363  9.776  1.078  5.363  9.776  1.078  N7   M02 9  
M02 C4   C4   C 0 1 Y N N 3.767  9.733  2.690  3.767  9.733  2.690  C4   M02 10 
M02 N9   N9   N 0 1 Y N N 3.173  9.651  1.468  3.173  9.651  1.468  N9   M02 11 
M02 C8   C8   C 0 1 Y N N 4.148  9.660  0.531  4.148  9.660  0.531  C8   M02 12 
M02 N10  N10  N 0 1 N N N 10.264 7.081  4.547  10.264 7.081  4.547  N10  M02 13 
M02 N3   N3   N 0 1 Y N N 3.169  9.738  3.894  3.169  9.738  3.894  N3   M02 14 
M02 C2   C2   C 0 1 Y N N 4.058  9.849  4.883  4.058  9.849  4.883  C2   M02 15 
M02 N1   N1   N 0 1 Y N N 5.392  9.918  4.804  5.392  9.918  4.804  N1   M02 16 
M02 HAM  HAM  H 0 1 N N N 10.626 9.129  4.010  10.626 9.129  4.010  HAM  M02 17 
M02 HAO1 1HAO H 0 0 N N N 9.737  8.062  2.023  9.737  8.062  2.023  HAO1 M02 18 
M02 HAO2 2HAO H 0 0 N N N 8.282  7.473  2.952  8.282  7.473  2.952  HAO2 M02 19 
M02 HAK1 1HAK H 0 0 N N N 8.096  8.278  5.472  8.096  8.278  5.472  HAK1 M02 20 
M02 HAK2 2HAK H 0 0 N N N 9.473  9.275  6.093  9.473  9.275  6.093  HAK2 M02 21 
M02 H101 1H10 H 0 0 N N N 10.372 6.507  3.735  10.372 6.507  3.735  H101 M02 22 
M02 H102 2H10 H 0 0 N N N 11.144 7.169  5.013  11.144 7.169  5.013  H102 M02 23 
M02 H7C1 1H7C H 0 0 N N N 8.968  10.334 2.204  8.968  10.334 2.204  H7C1 M02 24 
M02 H7C2 2H7C H 0 0 N N N 7.618  9.303  1.567  7.618  9.303  1.567  H7C2 M02 25 
M02 HAP1 1HAP H 0 0 N N N 7.520  10.672 5.513  7.520  10.672 5.513  HAP1 M02 26 
M02 HAP2 2HAP H 0 0 N N N 8.942  11.033 4.467  8.942  11.033 4.467  HAP2 M02 27 
M02 H2   H2   H 0 1 N N N 3.646  9.888  5.880  3.646  9.888  5.880  H2   M02 28 
M02 H9   H9   H 0 1 N N N 2.190  9.594  1.294  2.190  9.594  1.294  H9   M02 29 
M02 H8   H8   H 0 1 N N N 3.967  9.583  -0.531 3.967  9.583  -0.531 H8   M02 30 
# 
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 
M02 CAM CAO  SING N N 1  
M02 CAM CAK  SING N N 2  
M02 CAM N10  SING N N 3  
M02 CAO C7   SING N N 4  
M02 CAK CAP  SING N N 5  
M02 CAP N6   SING N N 6  
M02 N6  C6   SING N N 7  
M02 N6  C7   SING N N 8  
M02 C6  N1   SING N N 9  
M02 C6  C5   DOUB N N 10 
M02 N1  C2   DOUB N N 11 
M02 C2  N3   SING N N 12 
M02 N3  C4   DOUB N N 13 
M02 C4  C5   SING N N 14 
M02 C4  N9   SING N N 15 
M02 C5  N7   SING N N 16 
M02 N7  C8   DOUB N N 17 
M02 C8  N9   SING Y N 18 
M02 CAM HAM  SING Y N 19 
M02 CAO HAO1 SING Y N 20 
M02 CAO HAO2 SING Y N 21 
M02 CAK HAK1 SING Y N 22 
M02 CAK HAK2 SING Y N 23 
M02 N10 H101 SING N N 24 
M02 N10 H102 SING Y N 25 
M02 C7  H7C1 SING N N 26 
M02 C7  H7C2 SING N N 27 
M02 CAP HAP1 SING N N 28 
M02 CAP HAP2 SING Y N 29 
M02 C2  H2   SING Y N 30 
M02 N9  H9   SING N N 31 
M02 C8  H8   SING Y N 32 
# 
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 
M02 SMILES           ACDLabs              10.04 n2cnc1c(ncn1)c2N3CCC(N)CC3                                                                            
M02 InChI            InChI                1.02b InChI=1/C10H14N6/c11-7-1-3-16(4-2-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4,11H2,(H,12,13,14,15)/f/h13H 
M02 InChIKey         InChI                1.02b HPTRRFNSSSRNEL-NDKGDYFDCG                                                                             
M02 SMILES_CANONICAL CACTVS               3.341 NC1CCN(CC1)c2ncnc3[nH]cnc23                                                                           
M02 SMILES           CACTVS               3.341 NC1CCN(CC1)c2ncnc3[nH]cnc23                                                                           
M02 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)N                                                                       
M02 SMILES           "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)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 
M02 "SYSTEMATIC NAME" ACDLabs              10.04 1-(9H-purin-6-yl)piperidin-4-amine 
M02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(9H-purin-6-yl)piperidin-4-amine 
# 
