data_QNI
# 
_chem_comp.id                                    QNI 
_chem_comp.name                                  "6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-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                     QNI 
_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        3ZO3 
_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 
QNI C12  C12  C 0 1 Y N N -31.991 -10.090 -1.110 4.030  -1.862 -0.423 C12  QNI 1  
QNI N3   N3   N 0 1 Y N N -30.856 -10.246 -1.759 2.753  -1.651 -0.287 N3   QNI 2  
QNI N4   N4   N 0 1 Y N N -33.070 -9.942  -1.918 4.704  -0.678 -0.382 N4   QNI 3  
QNI C13  C13  C 0 1 Y N N -32.598 -10.008 -3.200 3.777  0.319  -0.210 C13  QNI 4  
QNI N5   N5   N 0 1 Y N N -33.319 -9.983  -4.335 3.830  1.642  -0.098 N5   QNI 5  
QNI C    C    C 0 1 Y N N -32.599 -10.162 -5.448 2.730  2.346  0.066  C    QNI 6  
QNI C11  C11  C 0 1 Y N N -31.227 -10.191 -3.090 2.527  -0.322 -0.150 C11  QNI 7  
QNI C1   C1   C 0 1 Y N N -30.624 -10.342 -4.388 1.382  0.473  0.026  C1   QNI 8  
QNI N    N    N 0 1 Y N N -31.279 -10.338 -5.572 1.535  1.789  0.128  N    QNI 9  
QNI N1   N1   N 0 1 N N N -29.243 -10.539 -4.521 0.125  -0.101 0.092  N1   QNI 10 
QNI C10  C10  C 0 1 N N N -28.229 -10.487 -3.384 -0.912 0.922  0.277  C10  QNI 11 
QNI C5   C5   C 0 1 N N N -27.180 -9.394  -3.617 -2.294 0.269  0.202  C5   QNI 12 
QNI C4   C4   C 0 1 N N N -26.547 -9.611  -5.013 -2.409 -0.803 1.288  C4   QNI 13 
QNI C3   C3   C 0 1 N N N -27.571 -9.702  -6.151 -1.288 -1.830 1.100  C3   QNI 14 
QNI C2   C2   C 0 1 N N N -28.623 -10.755 -5.832 0.065  -1.116 1.151  C2   QNI 15 
QNI C9   C9   C 0 1 N N N -26.081 -9.509  -2.543 -2.482 -0.374 -1.173 C9   QNI 16 
QNI C8   C8   C 0 1 N N N -25.091 -8.367  -2.633 -3.887 -0.974 -1.262 C8   QNI 17 
QNI N2   N2   N 0 1 N N N -25.745 -7.054  -2.473 -4.886 0.082  -1.053 N2   QNI 18 
QNI C7   C7   C 0 1 N N N -26.857 -6.859  -3.450 -4.754 0.681  0.281  C7   QNI 19 
QNI C6   C6   C 0 1 N N N -27.843 -8.006  -3.499 -3.375 1.331  0.416  C6   QNI 20 
QNI H12  H12  H 0 1 N N N -32.057 -10.081 -0.032 4.488  -2.832 -0.546 H12  QNI 21 
QNI H4   H4   H 0 1 N N N -34.020 -9.811  -1.634 5.664  -0.561 -0.461 H4   QNI 22 
QNI H    H    H 0 1 N N N -33.159 -10.165 -6.371 2.809  3.420  0.153  H    QNI 23 
QNI H101 H101 H 0 0 N N N -28.758 -10.280 -2.442 -0.786 1.395  1.251  H101 QNI 24 
QNI H102 H102 H 0 0 N N N -27.721 -11.460 -3.313 -0.824 1.675  -0.506 H102 QNI 25 
QNI H21C H21C H 0 0 N N N -28.146 -11.746 -5.839 0.864  -1.842 1.004  H21C QNI 26 
QNI H22C H22C H 0 0 N N N -29.406 -10.719 -6.604 0.185  -0.636 2.122  H22C QNI 27 
QNI H41C H41C H 0 0 N N N -25.871 -8.769  -5.222 -2.317 -0.339 2.270  H41C QNI 28 
QNI H42C H42C H 0 0 N N N -25.970 -10.547 -4.990 -3.375 -1.301 1.208  H42C QNI 29 
QNI H91C H91C H 0 0 N N N -26.551 -9.496  -1.549 -2.360 0.382  -1.949 H91C QNI 30 
QNI H92C H92C H 0 0 N N N -25.544 -10.459 -2.682 -1.741 -1.162 -1.311 H92C QNI 31 
QNI H61C H61C H 0 0 N N N -28.501 -7.861  -4.369 -3.271 1.761  1.413  H61C QNI 32 
QNI H62C H62C H 0 0 N N N -28.444 -7.986  -2.578 -3.267 2.116  -0.332 H62C QNI 33 
QNI H31C H31C H 0 0 N N N -28.061 -8.725  -6.277 -1.338 -2.573 1.896  H31C QNI 34 
QNI H32C H32C H 0 0 N N N -27.055 -9.976  -7.083 -1.404 -2.322 0.135  H32C QNI 35 
QNI H81C H81C H 0 0 N N N -24.337 -8.487  -1.841 -4.031 -1.420 -2.246 H81C QNI 36 
QNI H82C H82C H 0 0 N N N -24.598 -8.401  -3.616 -4.004 -1.741 -0.495 H82C QNI 37 
QNI H2   H2   H 0 1 N N N -26.115 -6.988  -1.546 -4.824 0.785  -1.773 H2   QNI 38 
QNI H71C H71C H 0 0 N N N -27.403 -5.945  -3.174 -5.527 1.438  0.417  H71C QNI 39 
QNI H72C H72C H 0 0 N N N -26.419 -6.736  -4.452 -4.867 -0.093 1.040  H72C QNI 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 
QNI C12 N3   DOUB Y N 1  
QNI C12 N4   SING Y N 2  
QNI N3  C11  SING Y N 3  
QNI N4  C13  SING Y N 4  
QNI C13 N5   DOUB Y N 5  
QNI C13 C11  SING Y N 6  
QNI N5  C    SING Y N 7  
QNI C   N    DOUB Y N 8  
QNI C11 C1   DOUB Y N 9  
QNI C1  N    SING Y N 10 
QNI C1  N1   SING N N 11 
QNI N1  C10  SING N N 12 
QNI N1  C2   SING N N 13 
QNI C10 C5   SING N N 14 
QNI C5  C4   SING N N 15 
QNI C5  C9   SING N N 16 
QNI C5  C6   SING N N 17 
QNI C4  C3   SING N N 18 
QNI C3  C2   SING N N 19 
QNI C9  C8   SING N N 20 
QNI C8  N2   SING N N 21 
QNI N2  C7   SING N N 22 
QNI C7  C6   SING N N 23 
QNI C12 H12  SING N N 24 
QNI N4  H4   SING N N 25 
QNI C   H    SING N N 26 
QNI C10 H101 SING N N 27 
QNI C10 H102 SING N N 28 
QNI C2  H21C SING N N 29 
QNI C2  H22C SING N N 30 
QNI C4  H41C SING N N 31 
QNI C4  H42C SING N N 32 
QNI C9  H91C SING N N 33 
QNI C9  H92C SING N N 34 
QNI C6  H61C SING N N 35 
QNI C6  H62C SING N N 36 
QNI C3  H31C SING N N 37 
QNI C3  H32C SING N N 38 
QNI C8  H81C SING N N 39 
QNI C8  H82C SING N N 40 
QNI N2  H2   SING N N 41 
QNI C7  H71C SING N N 42 
QNI C7  H72C 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 
QNI SMILES           ACDLabs              12.01 "n4c1c(ncnc1N3CCCC2(CCNCC2)C3)nc4"                                                                                 
QNI InChI            InChI                1.03  "InChI=1S/C14H20N6/c1-2-14(3-5-15-6-4-14)8-20(7-1)13-11-12(17-9-16-11)18-10-19-13/h9-10,15H,1-8H2,(H,16,17,18,19)" 
QNI InChIKey         InChI                1.03  NQWBGODZSPAAMM-UHFFFAOYSA-N                                                                                        
QNI SMILES_CANONICAL CACTVS               3.385 "C1CN(CC2(C1)CCNCC2)c3ncnc4[nH]cnc34"                                                                              
QNI SMILES           CACTVS               3.385 "C1CN(CC2(C1)CCNCC2)c3ncnc4[nH]cnc34"                                                                              
QNI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4"                                                                            
QNI SMILES           "OpenEye OEToolkits" 1.9.2 "c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4"                                                                            
# 
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 
QNI "SYSTEMATIC NAME" ACDLabs              12.01 "2-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane" 
QNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(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 
QNI "Create component"  2013-02-20 EBI  
QNI "Initial release"   2013-03-06 RCSB 
QNI "Modify descriptor" 2014-09-05 RCSB 
# 
