data_GVK
# 
_chem_comp.id                                    GVK 
_chem_comp.name                                  "6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        389.881 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
GVK CL1  CL1  CL 0 0 N N N 13.568 13.715 -0.455 -0.543 0.101  -6.548 CL1  GVK 1  
GVK C2   C2   C  0 1 N N N 12.993 12.495 0.622  -0.445 0.649  -4.920 C2   GVK 2  
GVK C3   C3   C  0 1 N N N 12.530 12.844 1.877  0.618  0.246  -4.111 C3   GVK 3  
GVK C4   C4   C  0 1 N N N 12.064 11.874 2.734  0.698  0.691  -2.792 C4   GVK 4  
GVK C5   C5   C  0 1 N N N 12.041 10.542 2.341  -0.285 1.538  -2.283 C5   GVK 5  
GVK C6   C6   C  0 1 N N N 12.518 10.200 1.079  -1.348 1.942  -3.089 C6   GVK 6  
GVK C7   C7   C  0 1 N N N 12.990 11.171 0.227  -1.428 1.497  -4.409 C7   GVK 7  
GVK C8   C8   C  0 1 N N N 11.543 9.467  3.311  -0.197 2.033  -0.811 C8   GVK 8  
GVK C9   C9   C  0 1 N N N 11.994 8.094  2.776  -1.656 2.167  -0.242 C9   GVK 9  
GVK C10  C10  C  0 1 N N N 11.819 6.981  3.784  -1.729 2.438  1.266  C10  GVK 10 
GVK N11  N11  N  0 1 N N N 12.626 7.294  4.995  -1.013 1.429  2.038  N11  GVK 11 
GVK C14  C14  C  0 1 N N N 12.144 8.560  5.616  0.382  1.340  1.621  C14  GVK 12 
GVK C15  C15  C  0 1 N N N 12.290 9.705  4.634  0.482  0.979  0.138  C15  GVK 13 
GVK C16  C16  C  0 1 N N N 10.002 9.525  3.430  0.615  3.359  -0.813 C16  GVK 14 
GVK C17  C17  C  0 1 N N N 9.361  10.019 4.565  2.000  3.326  -0.665 C17  GVK 15 
GVK C18  C18  C  0 1 N N N 7.981  10.046 4.644  2.728  4.515  -0.668 C18  GVK 16 
GVK C19  C19  C  0 1 N N N 7.200  9.591  3.585  2.070  5.736  -0.819 C19  GVK 17 
GVK C20  C20  C  0 1 N N N 7.840  9.081  2.462  0.683  5.766  -0.966 C20  GVK 18 
GVK C21  C21  C  0 1 N N N 9.218  9.059  2.381  -0.045 4.577  -0.964 C21  GVK 19 
GVK C22  C22  C  0 1 N N N 5.712  9.584  3.679  2.825  6.970  -0.821 C22  GVK 20 
GVK N23  N23  N  0 1 N N N 5.186  9.554  4.917  3.037  7.592  0.357  N23  GVK 21 
GVK C24  C24  C  0 1 N N N 3.854  9.529  5.033  3.750  8.744  0.326  C24  GVK 22 
GVK N25  N25  N  0 1 N N N 2.932  9.485  4.069  4.292  9.376  -0.738 N25  GVK 23 
GVK C26  C26  C  0 1 N N N 3.488  9.484  2.851  4.038  8.697  -1.867 C26  GVK 24 
GVK N27  N27  N  0 1 N N N 2.864  9.448  1.641  4.421  9.019  -3.137 N27  GVK 25 
GVK C29  C29  C  0 1 N N N 3.815  9.477  0.679  3.939  8.039  -3.964 C29  GVK 26 
GVK N30  N30  N  0 1 N N N 5.051  9.525  1.189  3.275  7.114  -3.303 N30  GVK 27 
GVK C31  C31  C  0 1 N N N 4.846  9.527  2.579  3.329  7.513  -1.991 C31  GVK 28 
GVK H3   H3   H  0 1 N N N 12.534 13.879 2.185  1.391  -0.414 -4.496 H3   GVK 29 
GVK H7   H7   H  0 1 N N N 13.358 10.899 -0.751 -2.262 1.819  -5.027 H7   GVK 30 
GVK H4   H4   H  0 1 N N N 11.714 12.150 3.718  1.530  0.372  -2.169 H4   GVK 31 
GVK H6   H6   H  0 1 N N N 12.517 9.166  0.767  -2.118 2.602  -2.699 H6   GVK 32 
GVK H9C1 1H9C H  0 0 N N N 11.391 7.854  1.888  -2.215 1.245  -0.458 H9C1 GVK 33 
GVK H9C2 2H9C H  0 0 N N N 13.067 8.165  2.544  -2.181 2.974  -0.770 H9C2 GVK 34 
GVK H151 1H15 H  0 0 N N N 13.359 9.831  4.408  1.541  0.872  -0.133 H151 GVK 35 
GVK H152 2H15 H  0 0 N N N 11.852 10.599 5.103  0.027  -0.008 -0.027 H152 GVK 36 
GVK H101 1H10 H  0 0 N N N 10.757 6.895  4.059  -1.332 3.436  1.489  H101 GVK 37 
GVK H102 2H10 H  0 0 N N N 12.156 6.029  3.349  -2.780 2.440  1.576  H102 GVK 38 
GVK H11  H11  H  0 1 N N N 12.536 6.547  5.654  -1.057 1.666  3.029  H11  GVK 39 
GVK H141 1H14 H  0 0 N N N 11.085 8.450  5.892  0.873  0.557  2.210  H141 GVK 40 
GVK H142 2H14 H  0 0 N N N 12.743 8.774  6.514  0.910  2.276  1.836  H142 GVK 41 
GVK H17  H17  H  0 1 N N N 9.950  10.385 5.393  2.522  2.380  -0.546 H17  GVK 42 
GVK H21  H21  H  0 1 N N N 9.693  8.675  1.491  -1.125 4.610  -1.081 H21  GVK 43 
GVK H18  H18  H  0 1 N N N 7.504  10.424 5.536  3.809  4.475  -0.553 H18  GVK 44 
GVK H20  H20  H  0 1 N N N 7.252  8.697  1.642  0.155  6.710  -1.084 H20  GVK 45 
GVK H24  H24  H  0 1 N N N 3.473  9.547  6.043  3.907  9.223  1.286  H24  GVK 46 
GVK H27  H27  H  0 1 N N N 1.876  9.407  1.490  4.959  9.829  -3.417 H27  GVK 47 
GVK H29  H29  H  0 1 N N N 3.601  9.463  -0.379 4.106  8.060  -5.032 H29  GVK 48 
# 
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 
GVK CL1 C2   SING N N 1  
GVK C2  C3   SING N N 2  
GVK C3  C4   DOUB N N 3  
GVK C4  C5   SING N N 4  
GVK C5  C6   DOUB N N 5  
GVK C2  C7   DOUB N N 6  
GVK C6  C7   SING N N 7  
GVK C5  C8   SING N N 8  
GVK C8  C9   SING N N 9  
GVK C9  C10  SING N N 10 
GVK C10 N11  SING N N 11 
GVK N11 C14  SING N N 12 
GVK C8  C15  SING N N 13 
GVK C14 C15  SING N N 14 
GVK C8  C16  SING N N 15 
GVK C16 C17  SING N N 16 
GVK C17 C18  DOUB N N 17 
GVK C18 C19  SING N N 18 
GVK C19 C20  DOUB N N 19 
GVK C16 C21  DOUB N N 20 
GVK C20 C21  SING N N 21 
GVK C19 C22  SING N N 22 
GVK C22 N23  SING N N 23 
GVK N23 C24  DOUB N N 24 
GVK C24 N25  SING N N 25 
GVK N25 C26  DOUB N N 26 
GVK C26 N27  SING N N 27 
GVK N27 C29  SING N N 28 
GVK C29 N30  DOUB N N 29 
GVK C22 C31  DOUB N N 30 
GVK C26 C31  SING N N 31 
GVK N30 C31  SING N N 32 
GVK C3  H3   SING N N 33 
GVK C7  H7   SING N N 34 
GVK C4  H4   SING N N 35 
GVK C6  H6   SING N N 36 
GVK C9  H9C1 SING N N 37 
GVK C9  H9C2 SING N N 38 
GVK C15 H151 SING N N 39 
GVK C15 H152 SING N N 40 
GVK C10 H101 SING N N 41 
GVK C10 H102 SING N N 42 
GVK N11 H11  SING N N 43 
GVK C14 H141 SING N N 44 
GVK C14 H142 SING N N 45 
GVK C17 H17  SING N N 46 
GVK C21 H21  SING N N 47 
GVK C18 H18  SING N N 48 
GVK C20 H20  SING N N 49 
GVK C24 H24  SING N N 50 
GVK N27 H27  SING N N 51 
GVK C29 H29  SING N N 52 
# 
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 
GVK SMILES           ACDLabs              10.04 "Clc1ccc(cc1)C5(c4ccc(c3ncnc2c3ncn2)cc4)CCNCC5"                                                                                                        
GVK SMILES_CANONICAL CACTVS               3.341 "Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4ncnc5[nH]cnc45"                                                                                                     
GVK SMILES           CACTVS               3.341 "Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4ncnc5[nH]cnc45"                                                                                                     
GVK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c3c([nH]cn3)ncn2)C4(CCNCC4)c5ccc(cc5)Cl"                                                                                                   
GVK SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c3c([nH]cn3)ncn2)C4(CCNCC4)c5ccc(cc5)Cl"                                                                                                   
GVK InChI            InChI                1.03  "InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)" 
GVK InChIKey         InChI                1.03  HPWBHQIUIBFTQC-UHFFFAOYSA-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 
GVK "SYSTEMATIC NAME" ACDLabs              10.04 "6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine" 
GVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl]-9H-purine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GVK "Create component"  2007-03-15 RCSB 
GVK "Modify descriptor" 2011-06-04 RCSB 
# 
