data_OA5 # _chem_comp.id OA5 _chem_comp.name "6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C11 H13 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 247.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OA5 _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 2W6Q _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 OA5 N10 N10 N 0 1 N N N 1.683 -27.811 24.746 4.661 2.078 0.753 N10 OA5 1 OA5 C6 C6 C 0 1 Y N N 2.055 -26.510 24.794 3.981 0.943 0.359 C6 OA5 2 OA5 N8 N8 N 0 1 Y N N 1.346 -25.597 25.496 4.635 -0.203 0.201 N8 OA5 3 OA5 C5 C5 C 0 1 Y N N 1.749 -24.303 25.529 3.979 -1.295 -0.179 C5 OA5 4 OA5 N9 N9 N 0 1 N N N 1.037 -23.401 26.233 4.657 -2.486 -0.342 N9 OA5 5 OA5 N2 N2 N 0 1 Y N N 2.865 -23.914 24.867 2.669 -1.239 -0.401 N2 OA5 6 OA5 N3 N3 N 0 1 Y N N 3.163 -26.123 24.137 2.670 0.995 0.141 N3 OA5 7 OA5 C1 C1 C 0 1 Y N N 3.571 -24.835 24.171 2.017 -0.094 -0.243 C1 OA5 8 OA5 O4 O4 O 0 1 N N N 4.705 -24.517 23.483 0.684 -0.039 -0.470 O4 OA5 9 OA5 C7 C7 C 0 1 N N N 5.337 -23.244 23.589 0.045 1.226 -0.281 C7 OA5 10 OA5 C11 C11 C 0 1 N N N 4.788 -22.367 22.474 -1.449 1.093 -0.582 C11 OA5 11 OA5 O12 O12 O 0 1 N N N 4.473 -21.093 23.024 -2.051 0.219 0.375 O12 OA5 12 OA5 C13 C13 C 0 1 Y N N 3.208 -20.565 23.001 -3.385 -0.008 0.248 C13 OA5 13 OA5 C15 C15 C 0 1 Y N N 2.251 -21.021 22.092 -4.035 -0.847 1.143 C15 OA5 14 OA5 C17 C17 C 0 1 Y N N 0.978 -20.451 22.085 -5.391 -1.076 1.012 C17 OA5 15 OA5 C18 C18 C 0 1 Y N N 0.664 -19.431 22.985 -6.101 -0.471 -0.009 C18 OA5 16 OA5 C16 C16 C 0 1 Y N N 1.624 -18.975 23.891 -5.455 0.365 -0.901 C16 OA5 17 OA5 C14 C14 C 0 1 Y N N 2.898 -19.538 23.898 -4.101 0.602 -0.771 C14 OA5 18 OA5 H101 H101 H 0 0 N N N 1.591 -28.097 23.792 5.616 2.039 0.915 H101 OA5 19 OA5 H102 H102 H 0 0 N N N 2.377 -28.373 25.197 4.184 2.915 0.864 H102 OA5 20 OA5 H91N H91N H 0 0 N N N 0.861 -23.758 27.150 5.613 -2.526 -0.180 H91N OA5 21 OA5 H92N H92N H 0 0 N N N 1.554 -22.548 26.301 4.179 -3.282 -0.619 H92N OA5 22 OA5 H71C H71C H 0 0 N N N 5.118 -22.793 24.568 0.181 1.551 0.751 H71C OA5 23 OA5 H72C H72C H 0 0 N N N 6.429 -23.346 23.499 0.488 1.960 -0.954 H72C OA5 24 OA5 H111 H111 H 0 0 N N N 5.541 -22.256 21.680 -1.919 2.074 -0.524 H111 OA5 25 OA5 H112 H112 H 0 0 N N N 3.887 -22.826 22.039 -1.583 0.684 -1.583 H112 OA5 26 OA5 H15 H15 H 0 1 N N N 2.495 -21.811 21.398 -3.481 -1.320 1.940 H15 OA5 27 OA5 H14 H14 H 0 1 N N N 3.644 -19.183 24.594 -3.598 1.259 -1.466 H14 OA5 28 OA5 H17 H17 H 0 1 N N N 0.235 -20.799 21.383 -5.897 -1.729 1.708 H17 OA5 29 OA5 H18 H18 H 0 1 N N N -0.323 -18.994 22.981 -7.161 -0.651 -0.109 H18 OA5 30 OA5 H16 H16 H 0 1 N N N 1.379 -18.186 24.586 -6.012 0.836 -1.698 H16 OA5 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 OA5 N10 C6 SING N N 1 OA5 C6 N8 SING Y N 2 OA5 C6 N3 DOUB Y N 3 OA5 N8 C5 DOUB Y N 4 OA5 C5 N9 SING N N 5 OA5 C5 N2 SING Y N 6 OA5 N2 C1 DOUB Y N 7 OA5 N3 C1 SING Y N 8 OA5 C1 O4 SING N N 9 OA5 O4 C7 SING N N 10 OA5 C7 C11 SING N N 11 OA5 C11 O12 SING N N 12 OA5 O12 C13 SING N N 13 OA5 C13 C15 SING Y N 14 OA5 C13 C14 DOUB Y N 15 OA5 C15 C17 DOUB Y N 16 OA5 C17 C18 SING Y N 17 OA5 C18 C16 DOUB Y N 18 OA5 C16 C14 SING Y N 19 OA5 N10 H101 SING N N 20 OA5 N10 H102 SING N N 21 OA5 N9 H91N SING N N 22 OA5 N9 H92N SING N N 23 OA5 C7 H71C SING N N 24 OA5 C7 H72C SING N N 25 OA5 C11 H111 SING N N 26 OA5 C11 H112 SING N N 27 OA5 C15 H15 SING N N 28 OA5 C14 H14 SING N N 29 OA5 C17 H17 SING N N 30 OA5 C18 H18 SING N N 31 OA5 C16 H16 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 OA5 SMILES ACDLabs 10.04 "O(c1nc(nc(n1)N)N)CCOc2ccccc2" OA5 SMILES_CANONICAL CACTVS 3.352 "Nc1nc(N)nc(OCCOc2ccccc2)n1" OA5 SMILES CACTVS 3.352 "Nc1nc(N)nc(OCCOc2ccccc2)n1" OA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)OCCOc2nc(nc(n2)N)N" OA5 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)OCCOc2nc(nc(n2)N)N" OA5 InChI InChI 1.03 "InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)" OA5 InChIKey InChI 1.03 LRQXUZUFSOQMGU-UHFFFAOYSA-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 OA5 "SYSTEMATIC NAME" ACDLabs 10.04 "6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine" OA5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-(2-phenoxyethoxy)-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 OA5 "Create component" 2008-12-18 EBI OA5 "Modify aromatic_flag" 2011-06-04 RCSB OA5 "Modify descriptor" 2011-06-04 RCSB #