data_15I
# 
_chem_comp.id                                    15I 
_chem_comp.name                                  "6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-20 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        272.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     15I 
_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        3ZO2 
_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 
15I C12  C12  C 0 1 Y N N -32.476 -9.969  -0.878 4.075  -1.957 0.182  C12  15I 1  
15I N3   N3   N 0 1 Y N N -31.257 -10.029 -1.378 2.823  -1.704 -0.066 N3   15I 2  
15I N4   N4   N 0 1 Y N N -33.448 -9.869  -1.813 4.766  -0.791 0.329  N4   15I 3  
15I C13  C13  C 0 1 Y N N -32.820 -9.890  -3.026 3.876  0.238  0.159  C13  15I 4  
15I N5   N5   N 0 1 Y N N -33.393 -9.859  -4.245 3.958  1.565  0.187  N5   15I 5  
15I C    C    C 0 1 Y N N -32.533 -9.990  -5.258 2.891  2.308  -0.020 C    15I 6  
15I C11  C11  C 0 1 Y N N -31.465 -10.004 -2.750 2.631  -0.363 -0.094 C11  15I 7  
15I C1   C1   C 0 1 Y N N -30.705 -10.129 -3.954 1.522  0.472  -0.309 C1   15I 8  
15I N    N    N 0 1 Y N N -31.206 -10.135 -5.211 1.702  1.788  -0.262 N    15I 9  
15I N1   N1   N 0 1 N N N -29.299 -10.313 -3.950 0.271  -0.063 -0.564 N1   15I 10 
15I C10  C10  C 0 1 N N N -28.466 -10.368 -2.745 -0.726 0.998  -0.755 C10  15I 11 
15I C9   C9   C 0 1 N N N -27.648 -9.087  -2.650 -2.059 0.376  -1.177 C9   15I 12 
15I C4   C4   C 0 1 N N N -26.718 -8.859  -3.862 -2.525 -0.603 -0.096 C4   15I 13 
15I C3   C3   C 0 1 N N N -27.539 -9.024  -5.158 -1.448 -1.668 0.119  C3   15I 14 
15I C2   C2   C 0 1 N N N -28.481 -10.219 -5.166 -0.133 -0.987 0.504  C2   15I 15 
15I C8   C8   C 0 1 N N N -26.203 -7.371  -3.820 -2.764 0.155  1.211  C8   15I 16 
15I N2   N2   N 0 1 N N N -25.210 -7.122  -2.720 -3.811 1.165  1.008  N2   15I 17 
15I C7   C7   C 0 1 N N N -24.018 -7.984  -2.752 -5.085 0.540  0.628  C7   15I 18 
15I C6   C6   C 0 1 N N N -24.461 -9.489  -2.783 -4.914 -0.206 -0.697 C6   15I 19 
15I C5   C5   C 0 1 N N N -25.495 -9.802  -3.869 -3.827 -1.273 -0.540 C5   15I 20 
15I H12  H12  H 0 1 N N N -32.680 -9.997  0.182  4.503  -2.946 0.264  H12  15I 21 
15I H4   H4   H 0 1 N N N -34.432 -9.794  -1.649 5.713  -0.706 0.520  H4   15I 22 
15I H    H    H 0 1 N N N -32.968 -9.977  -6.246 2.993  3.382  0.010  H    15I 23 
15I H101 H101 H 0 0 N N N -29.108 -10.463 -1.857 -0.859 1.543  0.179  H101 15I 24 
15I H102 H102 H 0 0 N N N -27.790 -11.234 -2.803 -0.383 1.683  -1.530 H102 15I 25 
15I H21C H21C H 0 0 N N N -27.882 -11.137 -5.257 0.641  -1.742 0.642  H21C 15I 26 
15I H22C H22C H 0 0 N N N -29.152 -10.131 -6.034 -0.269 -0.432 1.432  H22C 15I 27 
15I H91C H91C H 0 0 N N N -28.341 -8.236  -2.578 -2.804 1.161  -1.302 H91C 15I 28 
15I H92C H92C H 0 0 N N N -27.030 -9.135  -1.741 -1.930 -0.157 -2.119 H92C 15I 29 
15I H31C H31C H 0 0 N N N -28.139 -8.113  -5.302 -1.757 -2.341 0.920  H31C 15I 30 
15I H32C H32C H 0 0 N N N -26.836 -9.136  -5.997 -1.309 -2.236 -0.800 H32C 15I 31 
15I H81C H81C H 0 0 N N N -25.724 -7.139  -4.783 -3.079 -0.545 1.984  H81C 15I 32 
15I H82C H82C H 0 0 N N N -27.066 -6.706  -3.670 -1.841 0.647  1.520  H82C 15I 33 
15I H51C H51C H 0 0 N N N -25.852 -10.832 -3.721 -3.671 -1.776 -1.495 H51C 15I 34 
15I H52C H52C H 0 0 N N N -25.002 -9.722  -4.849 -4.137 -2.001 0.210  H52C 15I 35 
15I H2   H2   H 0 1 N N N -24.907 -6.171  -2.785 -3.922 1.741  1.829  H2   15I 36 
15I H71C H71C H 0 0 N N N -23.426 -7.758  -3.651 -5.389 -0.163 1.404  H71C 15I 37 
15I H72C H72C H 0 0 N N N -23.408 -7.800  -1.855 -5.848 1.310  0.516  H72C 15I 38 
15I H61C H61C H 0 0 N N N -23.571 -10.110 -2.961 -5.856 -0.682 -0.970 H61C 15I 39 
15I H62C H62C H 0 0 N N N -24.896 -9.744  -1.805 -4.623 0.499  -1.476 H62C 15I 40 
# 
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 
15I C12 N3   DOUB Y N 1  
15I C12 N4   SING Y N 2  
15I N3  C11  SING Y N 3  
15I N4  C13  SING Y N 4  
15I C13 N5   DOUB Y N 5  
15I C13 C11  SING Y N 6  
15I N5  C    SING Y N 7  
15I C   N    DOUB Y N 8  
15I C11 C1   DOUB Y N 9  
15I C1  N    SING Y N 10 
15I C1  N1   SING N N 11 
15I N1  C10  SING N N 12 
15I N1  C2   SING N N 13 
15I C10 C9   SING N N 14 
15I C9  C4   SING N N 15 
15I C4  C3   SING N N 16 
15I C4  C8   SING N N 17 
15I C4  C5   SING N N 18 
15I C3  C2   SING N N 19 
15I C8  N2   SING N N 20 
15I N2  C7   SING N N 21 
15I C7  C6   SING N N 22 
15I C6  C5   SING N N 23 
15I C12 H12  SING N N 24 
15I N4  H4   SING N N 25 
15I C   H    SING N N 26 
15I C10 H101 SING N N 27 
15I C10 H102 SING N N 28 
15I C2  H21C SING N N 29 
15I C2  H22C SING N N 30 
15I C9  H91C SING N N 31 
15I C9  H92C SING N N 32 
15I C3  H31C SING N N 33 
15I C3  H32C SING N N 34 
15I C8  H81C SING N N 35 
15I C8  H82C SING N N 36 
15I C5  H51C SING N N 37 
15I C5  H52C SING N N 38 
15I N2  H2   SING N N 39 
15I C7  H71C SING N N 40 
15I C7  H72C SING N N 41 
15I C6  H61C SING N N 42 
15I C6  H62C SING N N 43 
# 
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 
15I SMILES           ACDLabs              12.01 "n4c1c(ncnc1N3CCC2(CCCNC2)CC3)nc4"                                                                                 
15I InChI            InChI                1.03  "InChI=1S/C14H20N6/c1-2-14(8-15-5-1)3-6-20(7-4-14)13-11-12(17-9-16-11)18-10-19-13/h9-10,15H,1-8H2,(H,16,17,18,19)" 
15I InChIKey         InChI                1.03  ZXMGQAIKNOIWHC-UHFFFAOYSA-N                                                                                        
15I SMILES_CANONICAL CACTVS               3.385 "C1CNCC2(C1)CCN(CC2)c3ncnc4[nH]cnc34"                                                                              
15I SMILES           CACTVS               3.385 "C1CNCC2(C1)CCN(CC2)c3ncnc4[nH]cnc34"                                                                              
15I SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3"                                                                            
15I SMILES           "OpenEye OEToolkits" 1.9.2 "c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3"                                                                            
# 
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 
15I "SYSTEMATIC NAME" ACDLabs              12.01 "9-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane" 
15I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "9-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
15I "Create component"  2013-02-20 EBI  
15I "Initial release"   2013-03-06 RCSB 
15I "Modify descriptor" 2014-09-05 RCSB 
# 
