data_OKM # _chem_comp.id OKM _chem_comp.name "4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-26 _chem_comp.pdbx_modified_date 2019-11-08 _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 197.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKM _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 6PI6 _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 OKM C13 C1 C 0 1 N N N -15.461 1.949 -7.484 4.394 1.281 0.725 C13 OKM 1 OKM C01 C2 C 0 1 N N N -8.590 1.113 -2.137 -5.075 1.225 -0.135 C01 OKM 2 OKM C02 C3 C 0 1 N N N -9.463 2.388 -2.184 -3.899 0.249 -0.051 C02 OKM 3 OKM N03 N1 N 0 1 N N N -10.596 2.145 -3.028 -2.641 1.000 -0.056 N03 OKM 4 OKM C04 C4 C 0 1 Y N N -11.503 3.072 -3.395 -1.437 0.329 0.012 C04 OKM 5 OKM N05 N2 N 0 1 Y N N -11.413 4.406 -2.858 -1.419 -0.999 0.083 N05 OKM 6 OKM C06 C5 C 0 1 Y N N -12.408 5.314 -3.321 -0.261 -1.645 0.149 C06 OKM 7 OKM O07 O1 O 0 1 N N N -12.414 6.379 -2.908 -0.244 -2.996 0.221 O07 OKM 8 OKM N08 N3 N 0 1 Y N N -13.503 4.946 -4.133 0.880 -0.966 0.144 N08 OKM 9 OKM C09 C6 C 0 1 Y N N -13.529 3.598 -4.664 0.863 0.362 0.073 C09 OKM 10 OKM N10 N4 N 0 1 Y N N -12.564 2.661 -4.202 -0.296 1.009 0.001 N10 OKM 11 OKM N11 N5 N 0 1 N N N -14.591 3.234 -5.502 2.050 1.067 0.062 N11 OKM 12 OKM C12 C7 C 0 1 N N N -14.779 1.912 -6.084 3.327 0.353 0.141 C12 OKM 13 OKM C14 C8 C 0 1 N N N -15.633 1.106 -5.154 3.749 -0.093 -1.260 C14 OKM 14 OKM H1 H1 H 0 1 N N N -15.573 0.923 -7.865 4.093 1.599 1.723 H1 OKM 15 OKM H2 H2 H 0 1 N N N -16.452 2.418 -7.397 5.344 0.750 0.783 H2 OKM 16 OKM H3 H3 H 0 1 N N N -14.840 2.533 -8.179 4.505 2.156 0.083 H3 OKM 17 OKM H4 H4 H 0 1 N N N -7.717 1.289 -1.491 -6.011 0.666 -0.130 H4 OKM 18 OKM H5 H5 H 0 1 N N N -9.182 0.278 -1.733 -5.050 1.899 0.722 H5 OKM 19 OKM H6 H6 H 0 1 N N N -8.250 0.864 -3.153 -5.002 1.804 -1.055 H6 OKM 20 OKM H7 H7 H 0 1 N N N -8.874 3.224 -2.589 -3.973 -0.330 0.870 H7 OKM 21 OKM H8 H8 H 0 1 N N N -9.806 2.638 -1.169 -3.924 -0.425 -0.907 H8 OKM 22 OKM H9 H9 H 0 1 N N N -11.120 1.427 -2.570 -2.654 1.968 -0.109 H9 OKM 23 OKM H11 H11 H 0 1 N N N -14.547 3.863 -6.278 2.038 2.035 0.002 H11 OKM 24 OKM H12 H12 H 0 1 N N N -13.803 1.416 -6.191 3.215 -0.521 0.783 H12 OKM 25 OKM H13 H13 H 0 1 N N N -15.162 1.072 -4.160 4.699 -0.623 -1.201 H13 OKM 26 OKM H14 H14 H 0 1 N N N -16.627 1.571 -5.073 2.989 -0.754 -1.676 H14 OKM 27 OKM H15 H15 H 0 1 N N N -15.737 0.083 -5.546 3.861 0.782 -1.901 H15 OKM 28 OKM H10 H10 H 0 1 N N N -13.194 6.831 -3.207 -0.214 -3.435 -0.639 H10 OKM 29 # # 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 OKM C13 C12 SING N N 1 OKM C12 N11 SING N N 2 OKM C12 C14 SING N N 3 OKM N11 C09 SING N N 4 OKM C09 N10 SING Y N 5 OKM C09 N08 DOUB Y N 6 OKM N10 C04 DOUB Y N 7 OKM N08 C06 SING Y N 8 OKM C04 N03 SING N N 9 OKM C04 N05 SING Y N 10 OKM C06 O07 SING N N 11 OKM C06 N05 DOUB Y N 12 OKM N03 C02 SING N N 13 OKM C02 C01 SING N N 14 OKM C13 H1 SING N N 15 OKM C13 H2 SING N N 16 OKM C13 H3 SING N N 17 OKM C01 H4 SING N N 18 OKM C01 H5 SING N N 19 OKM C01 H6 SING N N 20 OKM C02 H7 SING N N 21 OKM C02 H8 SING N N 22 OKM N03 H9 SING N N 23 OKM N11 H11 SING N N 24 OKM C12 H12 SING N N 25 OKM C14 H13 SING N N 26 OKM C14 H14 SING N N 27 OKM C14 H15 SING N N 28 OKM O07 H10 SING N N 29 # # 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 OKM SMILES ACDLabs 12.01 "CC(Nc1nc(nc(NCC)n1)O)C" OKM InChI InChI 1.03 "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)" OKM InChIKey InChI 1.03 NFMIMWNQWAWNDW-UHFFFAOYSA-N OKM SMILES_CANONICAL CACTVS 3.385 "CCNc1nc(O)nc(NC(C)C)n1" OKM SMILES CACTVS 3.385 "CCNc1nc(O)nc(NC(C)C)n1" OKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNc1nc(nc(n1)O)NC(C)C" OKM SMILES "OpenEye OEToolkits" 2.0.7 "CCNc1nc(nc(n1)O)NC(C)C" # # 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 OKM "SYSTEMATIC NAME" ACDLabs 12.01 "4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol" OKM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OKM "Create component" 2019-06-26 RCSB OKM "Initial release" 2019-11-13 RCSB ##