data_GVJ
# 
_chem_comp.id                                    GVJ 
_chem_comp.name                                  (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 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                    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                        301.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVJ 
_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 
GVJ N1   N1   N 0 1 N N N 11.714 7.517  2.913  -5.130 8.396  -0.277 N1   GVJ 1  
GVJ C2   C2   C 0 1 N N N 11.422 8.823  3.633  -3.972 7.507  -0.066 C2   GVJ 2  
GVJ C3   C3   C 0 1 N N N 12.191 9.989  3.039  -3.249 7.291  -1.389 C3   GVJ 3  
GVJ C4   C4   C 0 1 N N N 13.332 10.466 3.669  -3.630 6.235  -2.191 C4   GVJ 4  
GVJ C5   C5   C 0 1 N N N 14.031 11.529 3.135  -2.968 6.037  -3.402 C5   GVJ 5  
GVJ C6   C6   C 0 1 N N N 13.599 12.124 1.969  -1.940 6.898  -3.785 C6   GVJ 6  
GVJ C7   C7   C 0 1 N N N 12.473 11.655 1.331  -1.574 7.958  -2.955 C7   GVJ 7  
GVJ C8   C8   C 0 1 N N N 11.772 10.593 1.860  -2.236 8.157  -1.744 C8   GVJ 8  
GVJ C9   C9   C 0 1 N N N 9.924  9.069  3.640  -3.105 8.011  1.038  C9   GVJ 9  
GVJ C10  C10  C 0 1 N N N 9.153  8.747  2.532  -2.475 7.110  1.896  C10  GVJ 10 
GVJ C11  C11  C 0 1 N N N 7.791  8.963  2.540  -1.664 7.581  2.929  C11  GVJ 11 
GVJ C12  C12  C 0 1 N N N 7.171  9.531  3.647  -1.476 8.957  3.112  C12  GVJ 12 
GVJ C13  C13  C 0 1 N N N 7.943  9.839  4.762  -2.113 9.854  2.244  C13  GVJ 13 
GVJ C14  C14  C 0 1 N N N 9.305  9.615  4.756  -2.924 9.383  1.212  C14  GVJ 14 
GVJ C15  C15  C 0 1 N N N 5.693  9.707  3.678  -0.642 9.441  4.174  C15  GVJ 15 
GVJ N16  N16  N 0 1 N N N 5.124  9.788  4.895  -1.203 9.691  5.381  N16  GVJ 16 
GVJ C17  C17  C 0 1 N N N 3.792  9.894  4.956  -0.392 10.146 6.367  C17  GVJ 17 
GVJ N18  N18  N 0 1 N N N 2.909  9.897  3.955  0.935  10.395 6.324  N18  GVJ 18 
GVJ C19  C19  C 0 1 N N N 3.511  9.780  2.761  1.423  10.126 5.104  C19  GVJ 19 
GVJ N20  N20  N 0 1 N N N 2.941  9.746  1.523  2.715  10.253 4.677  N20  GVJ 20 
GVJ C21  C21  C 0 1 N N N 3.936  9.618  0.610  2.744  9.866  3.363  C21  GVJ 21 
GVJ N22  N22  N 0 1 N N N 5.140  9.567  1.182  1.557  9.501  2.926  N22  GVJ 22 
GVJ C23  C23  C 0 1 N N N 4.875  9.663  2.550  0.722  9.659  4.004  C23  GVJ 23 
GVJ H1N1 1H1N H 0 0 N N N 11.778 7.685  1.929  -5.923 8.255  0.299  H1N1 GVJ 24 
GVJ H1N2 2H1N H 0 0 N N N 12.579 7.140  3.244  -5.138 8.943  -1.103 H1N2 GVJ 25 
GVJ H2   H2   H 0 1 N N N 11.770 8.737  4.673  -4.430 6.548  0.237  H2   GVJ 26 
GVJ H4   H4   H 0 1 N N N 13.675 10.003 4.582  -4.430 5.559  -1.902 H4   GVJ 27 
GVJ H8   H8   H 0 1 N N N 10.890 10.228 1.354  -1.944 8.985  -1.104 H8   GVJ 28 
GVJ H5   H5   H 0 1 N N N 14.918 11.895 3.631  -3.253 5.211  -4.048 H5   GVJ 29 
GVJ H6   H6   H 0 1 N N N 14.145 12.959 1.555  -1.424 6.744  -4.728 H6   GVJ 30 
GVJ H7   H7   H 0 1 N N N 12.139 12.120 0.415  -0.773 8.629  -3.253 H7   GVJ 31 
GVJ H10  H10  H 0 1 N N N 9.623  8.324  1.657  -2.611 6.039  1.769  H10  GVJ 32 
GVJ H14  H14  H 0 1 N N N 9.893  9.866  5.626  -3.410 10.092 0.547  H14  GVJ 33 
GVJ H11  H11  H 0 1 N N N 7.201  8.688  1.678  -1.179 6.866  3.589  H11  GVJ 34 
GVJ H13  H13  H 0 1 N N N 7.473  10.257 5.640  -1.983 10.926 2.368  H13  GVJ 35 
GVJ H17  H17  H 0 1 N N N 3.375  9.990  5.948  -0.874 10.333 7.320  H17  GVJ 36 
GVJ H20  H20  H 0 1 N N N 1.963  9.805  1.323  3.501  10.572 5.225  H20  GVJ 37 
GVJ H21  H21  H 0 1 N N N 3.772  9.564  -0.456 3.657  9.874  2.785  H21  GVJ 38 
# 
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 
GVJ N1  C2   SING N N 1  
GVJ C2  C3   SING N N 2  
GVJ C3  C4   SING N N 3  
GVJ C4  C5   DOUB N N 4  
GVJ C5  C6   SING N N 5  
GVJ C6  C7   DOUB N N 6  
GVJ C3  C8   DOUB N N 7  
GVJ C7  C8   SING N N 8  
GVJ C2  C9   SING N N 9  
GVJ C9  C10  SING N N 10 
GVJ C10 C11  DOUB N N 11 
GVJ C11 C12  SING N N 12 
GVJ C12 C13  DOUB N N 13 
GVJ C9  C14  DOUB N N 14 
GVJ C13 C14  SING N N 15 
GVJ C12 C15  SING N N 16 
GVJ C15 N16  SING N N 17 
GVJ N16 C17  DOUB N N 18 
GVJ C17 N18  SING N N 19 
GVJ N18 C19  DOUB N N 20 
GVJ C19 N20  SING N N 21 
GVJ N20 C21  SING N N 22 
GVJ C21 N22  DOUB N N 23 
GVJ C15 C23  DOUB N N 24 
GVJ C19 C23  SING N N 25 
GVJ N22 C23  SING N N 26 
GVJ N1  H1N1 SING N N 27 
GVJ N1  H1N2 SING N N 28 
GVJ C2  H2   SING N N 29 
GVJ C4  H4   SING N N 30 
GVJ C8  H8   SING N N 31 
GVJ C5  H5   SING N N 32 
GVJ C6  H6   SING N N 33 
GVJ C7  H7   SING N N 34 
GVJ C10 H10  SING N N 35 
GVJ C14 H14  SING N N 36 
GVJ C11 H11  SING N N 37 
GVJ C13 H13  SING N N 38 
GVJ C17 H17  SING N N 39 
GVJ N20 H20  SING N N 40 
GVJ C21 H21  SING N N 41 
# 
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 
GVJ SMILES           ACDLabs              10.04 n1c(c2ncnc2nc1)c3ccc(cc3)C(c4ccccc4)N                                                                                                      
GVJ InChI            InChI                1.02b InChI=1/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1/f/h23H 
GVJ InChIKey         InChI                1.02b CWHMAWBXRCDOEB-GGEHTAOSDO                                                                                                                  
GVJ SMILES_CANONICAL CACTVS               3.341 N[C@@H](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34                                                                                                
GVJ SMILES           CACTVS               3.341 N[CH](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34                                                                                                  
GVJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H](c2ccc(cc2)c3c4c([nH]cn4)ncn3)N                                                                                            
GVJ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(c2ccc(cc2)c3c4c([nH]cn4)ncn3)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 
GVJ "SYSTEMATIC NAME" ACDLabs              10.04 (S)-1-phenyl-1-[4-(9H-purin-6-yl)phenyl]methanamine 
GVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (S)-phenyl-[4-(9H-purin-6-yl)phenyl]methanamine     
# 
