data_GFE # _chem_comp.id GFE _chem_comp.name "1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 Cl2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2019-05-03 _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 286.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GFE _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 6HNR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 GFE C1 C1 C 0 1 N N N -63.754 -13.635 24.123 -2.119 0.733 0.960 C1 GFE 1 GFE C2 C2 C 0 1 N N N -64.368 -11.350 23.529 -3.997 -0.428 -0.003 C2 GFE 2 GFE C3 C3 C 0 1 N N N -62.185 -11.912 23.203 -2.081 -0.204 -1.288 C3 GFE 3 GFE C4 C4 C 0 1 Y N N -61.367 -14.181 23.670 -0.020 -0.205 -0.024 C4 GFE 4 GFE C5 C5 C 0 1 Y N N -60.703 -14.577 24.822 0.930 0.773 -0.285 C5 GFE 5 GFE C6 C6 C 0 1 Y N N -59.724 -15.550 24.747 2.275 0.476 -0.170 C6 GFE 6 GFE N1 N1 N 0 1 N N N -64.615 -12.452 24.260 -3.444 0.108 1.052 N1 GFE 7 GFE N2 N2 N 0 1 N N N -65.373 -10.493 23.303 -5.263 -0.967 0.105 N2 GFE 8 GFE N3 N3 N 0 1 N N N -63.156 -11.002 23.067 -3.371 -0.469 -1.192 N3 GFE 9 GFE N4 N4 N 0 1 N N N -60.972 -11.588 22.794 -1.453 -0.222 -2.503 N4 GFE 10 GFE N5 N5 N 0 1 N N N -62.404 -13.177 23.706 -1.383 0.093 -0.141 N5 GFE 11 GFE CL1 CL1 CL 0 0 N N N -58.910 -16.003 26.204 3.464 1.698 -0.496 CL1 GFE 12 GFE C7 C7 C 0 1 Y N N -59.444 -16.197 23.554 2.674 -0.795 0.206 C7 GFE 13 GFE CL2 CL2 CL 0 0 N N N -58.252 -17.453 23.472 4.364 -1.166 0.350 CL2 GFE 14 GFE C8 C8 C 0 1 Y N N -60.141 -15.857 22.414 1.729 -1.771 0.467 C8 GFE 15 GFE C9 C9 C 0 1 Y N N -61.093 -14.849 22.482 0.384 -1.481 0.347 C9 GFE 16 GFE C10 C10 C 0 1 N N N -63.685 -14.447 25.410 -2.273 2.228 0.676 C10 GFE 17 GFE C11 C11 C 0 1 N N N -64.384 -14.530 23.060 -1.362 0.532 2.274 C11 GFE 18 GFE H2 H2 H 0 1 N N N -60.950 -14.127 25.772 0.618 1.765 -0.579 H2 GFE 19 GFE H5 H5 H 0 1 N N N -65.201 -9.640 22.810 -5.728 -0.944 0.956 H5 GFE 20 GFE H6 H6 H 0 1 N N N -66.295 -10.707 23.627 -5.687 -1.368 -0.670 H6 GFE 21 GFE H8 H8 H 0 1 N N N -60.802 -10.686 22.397 -0.495 -0.082 -2.556 H8 GFE 22 GFE H9 H9 H 0 1 N N N -60.223 -12.245 22.881 -1.966 -0.374 -3.312 H9 GFE 23 GFE H10 H10 H 0 1 N N N -59.949 -16.367 21.482 2.043 -2.763 0.756 H10 GFE 24 GFE H11 H11 H 0 1 N N N -61.635 -14.577 21.588 -0.354 -2.243 0.552 H11 GFE 25 GFE H12 H12 H 0 1 N N N -63.235 -13.836 26.206 -2.838 2.695 1.484 H12 GFE 26 GFE H13 H13 H 0 1 N N N -64.700 -14.748 25.708 -1.288 2.688 0.608 H13 GFE 27 GFE H14 H14 H 0 1 N N N -63.070 -15.344 25.245 -2.805 2.367 -0.265 H14 GFE 28 GFE H15 H15 H 0 1 N N N -65.381 -14.853 23.396 -1.183 -0.531 2.432 H15 GFE 29 GFE H16 H16 H 0 1 N N N -64.478 -13.970 22.118 -0.408 1.059 2.227 H16 GFE 30 GFE H17 H17 H 0 1 N N N -63.747 -15.413 22.900 -1.955 0.927 3.099 H17 GFE 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 GFE C8 C9 DOUB Y N 1 GFE C8 C7 SING Y N 2 GFE C9 C4 SING Y N 3 GFE N4 C3 SING N N 4 GFE C11 C1 SING N N 5 GFE N3 C3 DOUB N N 6 GFE N3 C2 SING N N 7 GFE C3 N5 SING N N 8 GFE N2 C2 SING N N 9 GFE CL2 C7 SING N N 10 GFE C2 N1 DOUB N N 11 GFE C7 C6 DOUB Y N 12 GFE C4 N5 SING N N 13 GFE C4 C5 DOUB Y N 14 GFE N5 C1 SING N N 15 GFE C1 N1 SING N N 16 GFE C1 C10 SING N N 17 GFE C6 C5 SING Y N 18 GFE C6 CL1 SING N N 19 GFE C5 H2 SING N N 20 GFE N2 H5 SING N N 21 GFE N2 H6 SING N N 22 GFE N4 H8 SING N N 23 GFE N4 H9 SING N N 24 GFE C8 H10 SING N N 25 GFE C9 H11 SING N N 26 GFE C10 H12 SING N N 27 GFE C10 H13 SING N N 28 GFE C10 H14 SING N N 29 GFE C11 H15 SING N N 30 GFE C11 H16 SING N N 31 GFE C11 H17 SING N N 32 # # 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 GFE InChI InChI 1.03 "InChI=1S/C11H13Cl2N5/c1-11(2)17-9(14)16-10(15)18(11)6-3-4-7(12)8(13)5-6/h3-5H,1-2H3,(H4,14,15,16,17)" GFE InChIKey InChI 1.03 FPULLBVUFHTKQQ-UHFFFAOYSA-N GFE SMILES_CANONICAL CACTVS 3.385 "CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)c(Cl)c2" GFE SMILES CACTVS 3.385 "CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)c(Cl)c2" GFE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(N=C(N=C(N1c2ccc(c(c2)Cl)Cl)N)N)C" GFE SMILES "OpenEye OEToolkits" 2.0.6 "CC1(N=C(N=C(N1c2ccc(c(c2)Cl)Cl)N)N)C" # _pdbx_chem_comp_identifier.comp_id GFE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GFE "Create component" 2018-09-17 EBI GFE "Other modification" 2018-09-20 EBI GFE "Initial release" 2019-05-08 RCSB ##