data_GVI
# 
_chem_comp.id                                    GVI 
_chem_comp.name                                  N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 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                        239.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVI 
_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 
GVI N1   N1   N 0 1 N N N 4.838  9.611 5.248  -3.304 1.113  0.816  N1   GVI 1  
GVI C2   C2   C 0 1 N N N 3.518  9.638 5.255  -2.972 -0.201 0.800  C2   GVI 2  
GVI N3   N3   N 0 1 N N N 2.818  9.715 4.142  -2.054 -0.833 0.037  N3   GVI 3  
GVI C4   C4   C 0 1 N N N 3.417  9.770 2.958  -1.444 0.038  -0.781 C4   GVI 4  
GVI C5   C5   C 0 1 N N N 4.829  9.749 2.894  -1.675 1.400  -0.878 C5   GVI 5  
GVI C9   C9   C 0 1 N N N 11.301 9.388 4.488  -3.972 7.507  -0.066 C9   GVI 6  
GVI N7   N7   N 0 1 N N N 5.152  9.820 1.583  -0.861 1.965  -1.827 N7   GVI 7  
GVI C8   C8   C 0 1 N N N 4.076  9.882 0.863  -0.147 0.964  -2.299 C8   GVI 8  
GVI N9   N9   N 0 1 N N N 2.980  9.853 1.666  -0.465 -0.225 -1.697 N9   GVI 9  
GVI C10  C10  C 0 1 N N N 9.806  9.475 4.384  -3.627 6.056  -0.058 C10  GVI 10 
GVI C11  C11  C 0 1 N N N 9.032  9.389 5.528  -4.307 5.173  -0.897 C11  GVI 11 
GVI C12  C12  C 0 1 N N N 7.655  9.461 5.433  -3.984 3.816  -0.890 C12  GVI 12 
GVI C13  C13  C 0 1 N N N 7.030  9.623 4.186  -2.978 3.330  -0.045 C13  GVI 13 
GVI C14  C14  C 0 1 N N N 7.829  9.697 3.040  -2.301 4.226  0.794  C14  GVI 14 
GVI C15  C15  C 0 1 N N N 9.207  9.626 3.142  -2.624 5.583  0.787  C15  GVI 15 
GVI N10  N10  N 0 1 N N N 11.645 7.969 4.689  -3.194 8.250  -1.024 N10  GVI 16 
GVI C16  C16  C 0 1 N N N 5.545  9.675 4.116  -2.646 1.935  -0.037 C16  GVI 17 
GVI C1   C1   C 0 1 N N N 13.053 7.697 4.340  -3.539 9.671  -1.010 C1   GVI 18 
GVI H2   H2   H 0 1 N N N 2.997  9.596 6.200  -3.519 -0.830 1.494  H2   GVI 19 
GVI H9   H9   H 0 1 N N N 2.027  9.886 1.366  -0.050 -1.126 -1.893 H9   GVI 20 
GVI H9C1 1H9C H 0 0 N N N 11.768 9.765 3.566  -5.032 7.661  -0.312 H9C1 GVI 21 
GVI H9C2 2H9C H 0 0 N N N 11.668 9.999 5.326  -3.805 7.966  0.918  H9C2 GVI 22 
GVI H10  H10  H 0 1 N N N 11.501 7.736 5.651  -3.357 7.886  -1.968 H10  GVI 23 
GVI H8   H8   H 0 1 N N N 4.054  9.947 -0.215 0.608  1.030  -3.068 H8   GVI 24 
GVI H11  H11  H 0 1 N N N 9.503  9.266 6.492  -5.091 5.533  -1.558 H11  GVI 25 
GVI H15  H15  H 0 1 N N N 9.817  9.688 2.253  -2.088 6.264  1.443  H15  GVI 26 
GVI H12  H12  H 0 1 N N N 7.053  9.392 6.327  -4.522 3.140  -1.550 H12  GVI 27 
GVI H14  H14  H 0 1 N N N 7.368  9.810 2.070  -1.517 3.872  1.460  H14  GVI 28 
GVI H1C1 1H1C H 0 0 N N N 13.154 7.629 3.247  -4.623 9.794  -0.939 H1C1 GVI 29 
GVI H1C2 2H1C H 0 0 N N N 13.688 8.512 4.717  -3.189 10.154 -1.926 H1C2 GVI 30 
GVI H1C3 3H1C H 0 0 N N N 13.367 6.747 4.796  -3.072 10.165 -0.153 H1C3 GVI 31 
# 
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 
GVI N1  C2   SING N N 1  
GVI C2  N3   DOUB N N 2  
GVI N3  C4   SING N N 3  
GVI C4  C5   DOUB N N 4  
GVI C5  N7   SING N N 5  
GVI N7  C8   DOUB N N 6  
GVI C4  N9   SING N N 7  
GVI C8  N9   SING N N 8  
GVI C9  C10  SING N N 9  
GVI C10 C11  SING N N 10 
GVI C11 C12  DOUB N N 11 
GVI C12 C13  SING N N 12 
GVI C13 C14  DOUB N N 13 
GVI C10 C15  DOUB N N 14 
GVI C14 C15  SING N N 15 
GVI C9  N10  SING N N 16 
GVI N1  C16  DOUB N N 17 
GVI C5  C16  SING N N 18 
GVI C13 C16  SING N N 19 
GVI N10 C1   SING N N 20 
GVI C2  H2   SING N N 21 
GVI N9  H9   SING N N 22 
GVI C9  H9C1 SING N N 23 
GVI C9  H9C2 SING N N 24 
GVI N10 H10  SING N N 25 
GVI C8  H8   SING N N 26 
GVI C11 H11  SING N N 27 
GVI C15 H15  SING N N 28 
GVI C12 H12  SING N N 29 
GVI C14 H14  SING N N 30 
GVI C1  H1C1 SING N N 31 
GVI C1  H1C2 SING N N 32 
GVI C1  H1C3 SING N N 33 
# 
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 
GVI SMILES           ACDLabs              10.04 n1c(c2ncnc2nc1)c3ccc(cc3)CNC                                                                                       
GVI InChI            InChI                1.02b InChI=1/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)/f/h18H 
GVI InChIKey         InChI                1.02b VRGSDHJXBVCQEL-GPQMBLKYCV                                                                                          
GVI SMILES_CANONICAL CACTVS               3.341 CNCc1ccc(cc1)c2ncnc3[nH]cnc23                                                                                      
GVI SMILES           CACTVS               3.341 CNCc1ccc(cc1)c2ncnc3[nH]cnc23                                                                                      
GVI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNCc1ccc(cc1)c2c3c([nH]cn3)ncn2                                                                                    
GVI SMILES           "OpenEye OEToolkits" 1.5.0 CNCc1ccc(cc1)c2c3c([nH]cn3)ncn2                                                                                    
# 
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 
GVI "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-1-[4-(9H-purin-6-yl)phenyl]methanamine 
GVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methyl-1-[4-(9H-purin-6-yl)phenyl]methanamine 
# 
