data_7GG
# 
_chem_comp.id                                    7GG 
_chem_comp.name                                  "6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-20 
_chem_comp.pdbx_modified_date                    2016-10-28 
_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                        308.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7GG 
_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        5M55 
_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 
7GG C14 C1  C 0 1 Y N N 27.846 11.032 -22.733 4.509  -0.097 1.365  C14 7GG 1  
7GG C10 C2  C 0 1 Y N N 25.800 7.700  -20.386 0.843  0.290  -0.693 C10 7GG 2  
7GG C12 C3  C 0 1 Y N N 26.865 8.835  -22.524 3.111  0.985  -0.255 C12 7GG 3  
7GG C13 C4  C 0 1 Y N N 27.183 10.057 -21.955 3.252  0.164  0.856  C13 7GG 4  
7GG C01 C5  C 0 1 N N N 26.869 13.528 -18.961 -5.559 1.804  0.507  C01 7GG 5  
7GG C02 C6  C 0 1 N N N 26.118 12.403 -18.320 -4.196 2.086  1.143  C02 7GG 6  
7GG N03 N1  N 0 1 N N N 26.975 11.641 -17.473 -3.147 1.424  0.364  N03 7GG 7  
7GG C04 C7  C 0 1 N N N 28.032 12.381 -16.832 -1.857 1.115  0.986  C04 7GG 8  
7GG C05 C8  C 0 1 N N N 27.716 12.633 -15.358 -1.915 -0.279 1.614  C05 7GG 9  
7GG C06 C9  C 0 1 N N N 26.410 10.630 -16.655 -3.374 1.092  -0.953 C06 7GG 10 
7GG C07 C10 C 0 1 N N N 25.910 9.331  -16.911 -2.722 0.057  -1.505 C07 7GG 11 
7GG C08 C11 C 0 1 Y N N 25.687 8.409  -18.159 -1.371 -0.291 -1.044 C08 7GG 12 
7GG N09 N2  N 0 1 Y N N 26.092 8.610  -19.474 -0.377 0.600  -1.107 N09 7GG 13 
7GG N11 N3  N 0 1 N N N 26.171 7.778  -21.802 1.840  1.251  -0.773 N11 7GG 14 
7GG C15 C12 C 0 1 Y N N 28.174 10.773 -24.058 5.626  0.463  0.773  C15 7GG 15 
7GG C16 C13 C 0 1 Y N N 27.845 9.548  -24.631 5.489  1.285  -0.330 C16 7GG 16 
7GG C17 C14 C 0 1 Y N N 27.187 8.580  -23.854 4.235  1.550  -0.844 C17 7GG 17 
7GG N18 N4  N 0 1 Y N N 25.119 6.571  -20.104 1.144  -0.899 -0.200 N18 7GG 18 
7GG C19 C15 C 0 1 Y N N 24.671 6.294  -18.844 0.210  -1.852 -0.099 C19 7GG 19 
7GG C20 C16 C 0 1 Y N N 24.945 7.203  -17.842 -1.096 -1.566 -0.528 C20 7GG 20 
7GG N21 N5  N 0 1 Y N N 24.408 6.708  -16.690 -1.830 -2.711 -0.310 N21 7GG 21 
7GG C22 C17 C 0 1 Y N N 23.812 5.526  -16.977 -0.991 -3.628 0.223  C22 7GG 22 
7GG N23 N6  N 0 1 Y N N 23.969 5.275  -18.280 0.205  -3.122 0.346  N23 7GG 23 
7GG H1  H1  H 0 1 N N N 28.100 11.986 -22.295 4.619  -0.735 2.230  H1  7GG 24 
7GG H2  H2  H 0 1 N N N 26.927 10.263 -20.926 2.379  -0.271 1.321  H2  7GG 25 
7GG H3  H3  H 0 1 N N N 26.189 14.101 -19.609 -6.337 1.875  1.268  H3  7GG 26 
7GG H4  H4  H 0 1 N N N 27.276 14.188 -18.181 -5.752 2.534  -0.279 H4  7GG 27 
7GG H5  H5  H 0 1 N N N 27.694 13.121 -19.564 -5.560 0.801  0.080  H5  7GG 28 
7GG H6  H6  H 0 1 N N N 25.292 12.815 -17.721 -4.016 3.161  1.154  H6  7GG 29 
7GG H7  H7  H 0 1 N N N 25.711 11.748 -19.104 -4.186 1.705  2.164  H7  7GG 30 
7GG H8  H8  H 0 1 N N N 28.967 11.807 -16.905 -1.074 1.140  0.229  H8  7GG 31 
7GG H9  H9  H 0 1 N N N 28.154 13.347 -17.343 -1.640 1.853  1.758  H9  7GG 32 
7GG H10 H10 H 0 1 N N N 28.539 13.198 -14.897 -2.698 -0.304 2.371  H10 7GG 33 
7GG H11 H11 H 0 1 N N N 26.784 13.211 -15.277 -2.132 -1.017 0.842  H11 7GG 34 
7GG H12 H12 H 0 1 N N N 27.597 11.671 -14.839 -0.955 -0.508 2.077  H12 7GG 35 
7GG H13 H13 H 0 1 N N N 26.348 10.911 -15.614 -4.076 1.664  -1.541 H13 7GG 36 
7GG H14 H14 H 0 1 N N N 25.597 8.843  -16.000 -3.190 -0.520 -2.289 H14 7GG 37 
7GG H15 H15 H 0 1 N N N 25.908 6.987  -22.355 1.656  2.108  -1.189 H15 7GG 38 
7GG H16 H16 H 0 1 N N N 28.685 11.523 -24.644 6.608  0.257  1.174  H16 7GG 39 
7GG H17 H17 H 0 1 N N N 28.093 9.344  -25.662 6.364  1.720  -0.790 H17 7GG 40 
7GG H18 H18 H 0 1 N N N 26.928 7.628  -24.293 4.129  2.192  -1.706 H18 7GG 41 
7GG H19 H19 H 0 1 N N N 24.447 7.142  -15.790 -2.773 -2.837 -0.502 H19 7GG 42 
7GG H20 H20 H 0 1 N N N 23.296 4.892  -16.271 -1.270 -4.633 0.506  H20 7GG 43 
# 
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 
7GG C16 C15 DOUB Y N 1  
7GG C16 C17 SING Y N 2  
7GG C15 C14 SING Y N 3  
7GG C17 C12 DOUB Y N 4  
7GG C14 C13 DOUB Y N 5  
7GG C12 C13 SING Y N 6  
7GG C12 N11 SING N N 7  
7GG N11 C10 SING N N 8  
7GG C10 N18 DOUB Y N 9  
7GG C10 N09 SING Y N 10 
7GG N18 C19 SING Y N 11 
7GG N09 C08 DOUB Y N 12 
7GG C01 C02 SING N N 13 
7GG C19 N23 SING Y N 14 
7GG C19 C20 DOUB Y N 15 
7GG C02 N03 SING N N 16 
7GG N23 C22 DOUB Y N 17 
7GG C08 C20 SING Y N 18 
7GG C08 C07 SING N N 19 
7GG C20 N21 SING Y N 20 
7GG N03 C04 SING N N 21 
7GG N03 C06 SING N N 22 
7GG C22 N21 SING Y N 23 
7GG C07 C06 DOUB N Z 24 
7GG C04 C05 SING N N 25 
7GG C14 H1  SING N N 26 
7GG C13 H2  SING N N 27 
7GG C01 H3  SING N N 28 
7GG C01 H4  SING N N 29 
7GG C01 H5  SING N N 30 
7GG C02 H6  SING N N 31 
7GG C02 H7  SING N N 32 
7GG C04 H8  SING N N 33 
7GG C04 H9  SING N N 34 
7GG C05 H10 SING N N 35 
7GG C05 H11 SING N N 36 
7GG C05 H12 SING N N 37 
7GG C06 H13 SING N N 38 
7GG C07 H14 SING N N 39 
7GG N11 H15 SING N N 40 
7GG C15 H16 SING N N 41 
7GG C16 H17 SING N N 42 
7GG C17 H18 SING N N 43 
7GG N21 H19 SING N N 44 
7GG C22 H20 SING N N 45 
# 
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 
7GG InChI            InChI                1.03  "InChI=1S/C17H20N6/c1-3-23(4-2)11-10-14-15-16(19-12-18-15)22-17(21-14)20-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,18,19,20,21,22)/b11-10-" 
7GG InChIKey         InChI                1.03  SHKLUCMYFCYADL-KHPPLWFESA-N                                                                                                              
7GG SMILES_CANONICAL CACTVS               3.385 "CCN(CC)\C=C/c1nc(Nc2ccccc2)nc3nc[nH]c13"                                                                                                
7GG SMILES           CACTVS               3.385 "CCN(CC)C=Cc1nc(Nc2ccccc2)nc3nc[nH]c13"                                                                                                  
7GG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)/C=C\c1c2c(nc[nH]2)nc(n1)Nc3ccccc3"                                                                                              
7GG SMILES           "OpenEye OEToolkits" 2.0.6 "CCN(CC)C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccccc3"                                                                                                
# 
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 
7GG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7GG "Create component" 2016-10-20 RCSB 
7GG "Initial release"  2016-11-02 RCSB 
# 
