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 #