data_C50 # _chem_comp.id C50 _chem_comp.name "1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 Cl2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-17 _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 360.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C50 _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 3INV _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 C50 N1 N1 N 0 1 N N N -30.416 16.172 52.181 -6.071 0.237 -0.982 N1 C50 1 C50 C2 C2 C 0 1 N N N -29.273 16.842 52.233 -6.615 0.150 0.203 C2 C50 2 C50 N3 N3 N 0 1 N N N -29.173 17.978 53.082 -5.899 -0.177 1.293 N3 C50 3 C50 C4 C4 C 0 1 N N N -30.178 18.350 53.890 -4.579 -0.177 1.263 C4 C50 4 C50 N5 N5 N 0 1 N N N -31.365 17.684 53.937 -3.949 0.191 0.099 N5 C50 5 C50 C6 C6 C 0 1 N N N -31.607 16.571 52.953 -4.648 -0.070 -1.168 C6 C50 6 C50 N7 N7 N 0 1 N N N -28.245 16.439 51.476 -7.965 0.401 0.340 N7 C50 7 C50 N8 N8 N 0 1 N N N -29.997 19.418 54.644 -3.856 -0.535 2.366 N8 C50 8 C50 O9 O9 O 0 1 N N N -32.466 18.105 54.697 -2.671 0.801 0.119 O9 C50 9 C50 C10 C10 C 0 1 N N N -32.607 17.651 56.068 -1.584 -0.124 0.060 C10 C50 10 C50 C11 C11 C 0 1 N N N -33.950 18.207 56.597 -0.260 0.641 0.088 C11 C50 11 C50 C12 C12 C 0 1 N N N -35.215 17.493 56.003 0.904 -0.350 0.024 C12 C50 12 C50 O13 O13 O 0 1 N N N -35.074 16.123 56.373 2.141 0.365 0.050 O13 C50 13 C50 C14 C14 C 0 1 Y N N -36.047 15.187 56.147 3.282 -0.372 0.001 C14 C50 14 C50 C15 C15 C 0 1 Y N N -35.764 13.967 56.680 4.518 0.258 0.022 C15 C50 15 C50 C16 C16 C 0 1 Y N N -36.729 12.852 56.590 5.677 -0.496 -0.029 C16 C50 16 C50 C17 C17 C 0 1 Y N N -37.918 13.032 55.954 5.603 -1.876 -0.101 C17 C50 17 C50 C18 C18 C 0 1 Y N N -38.244 14.357 55.360 4.372 -2.504 -0.122 C18 C50 18 C50 C19 C19 C 0 1 Y N N -37.355 15.400 55.453 3.212 -1.756 -0.066 C19 C50 19 C50 CL20 CL20 CL 0 0 N N N -34.221 13.721 57.502 4.611 1.989 0.112 CL20 C50 20 C50 CL21 CL21 CL 0 0 N N N -36.332 11.293 57.306 7.225 0.290 -0.002 CL21 C50 21 C50 C22 C22 C 0 1 N N N -32.206 15.316 53.627 -4.069 0.820 -2.270 C22 C50 22 C50 C23 C23 C 0 1 N N N -32.620 17.083 51.913 -4.485 -1.541 -1.554 C23 C50 23 C50 HN7 HN7 H 0 1 N N N -28.345 15.642 50.881 -8.495 0.638 -0.437 HN7 C50 24 C50 HN7A HN7A H 0 0 N N N -27.377 16.935 51.506 -8.384 0.340 1.212 HN7A C50 25 C50 HN8 HN8 H 0 1 N N N -29.133 19.920 54.601 -4.312 -0.793 3.182 HN8 C50 26 C50 HN8A HN8A H 0 0 N N N -30.724 19.725 55.259 -2.887 -0.531 2.332 HN8A C50 27 C50 H10 H10 H 0 1 N N N -32.608 16.552 56.107 -1.633 -0.797 0.916 H10 C50 28 C50 H10A H10A H 0 0 N N N -31.773 18.024 56.680 -1.650 -0.703 -0.861 H10A C50 29 C50 H11 H11 H 0 1 N N N -33.966 18.074 57.689 -0.211 1.314 -0.768 H11 C50 30 C50 H11A H11A H 0 0 N N N -34.005 19.273 56.330 -0.194 1.220 1.009 H11A C50 31 C50 H12 H12 H 0 1 N N N -36.140 17.920 56.418 0.855 -1.023 0.881 H12 C50 32 C50 H12A H12A H 0 0 N N N -35.253 17.604 54.909 0.839 -0.929 -0.897 H12A C50 33 C50 H17 H17 H 0 1 N N N -38.622 12.217 55.880 6.509 -2.463 -0.141 H17 C50 34 C50 H18 H18 H 0 1 N N N -39.186 14.500 54.852 4.317 -3.581 -0.179 H18 C50 35 C50 H19 H19 H 0 1 N N N -37.598 16.363 55.030 2.250 -2.248 -0.083 H19 C50 36 C50 H22 H22 H 0 1 N N N -33.096 15.600 54.207 -4.178 1.867 -1.987 H22 C50 37 C50 H22A H22A H 0 0 N N N -32.489 14.585 52.855 -3.012 0.589 -2.406 H22A C50 38 C50 H22B H22B H 0 0 N N N -31.459 14.869 54.299 -4.603 0.638 -3.203 H22B C50 39 C50 H23 H23 H 0 1 N N N -33.541 17.401 52.423 -5.021 -1.736 -2.482 H23 C50 40 C50 H23A H23A H 0 0 N N N -32.188 17.937 51.371 -3.427 -1.766 -1.692 H23A C50 41 C50 H23B H23B H 0 0 N N N -32.854 16.277 51.202 -4.889 -2.172 -0.762 H23B C50 42 # 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 C50 N1 C2 DOUB N N 1 C50 N1 C6 SING N N 2 C50 N7 C2 SING N N 3 C50 C2 N3 SING N N 4 C50 N3 C4 DOUB N N 5 C50 C4 N5 SING N N 6 C50 C4 N8 SING N N 7 C50 C6 N5 SING N N 8 C50 N5 O9 SING N N 9 C50 C23 C6 SING N N 10 C50 C6 C22 SING N N 11 C50 N7 HN7 SING N N 12 C50 N7 HN7A SING N N 13 C50 N8 HN8 SING N N 14 C50 N8 HN8A SING N N 15 C50 O9 C10 SING N N 16 C50 C10 C11 SING N N 17 C50 C10 H10 SING N N 18 C50 C10 H10A SING N N 19 C50 C12 C11 SING N N 20 C50 C11 H11 SING N N 21 C50 C11 H11A SING N N 22 C50 C12 O13 SING N N 23 C50 C12 H12 SING N N 24 C50 C12 H12A SING N N 25 C50 C14 O13 SING N N 26 C50 C19 C14 DOUB Y N 27 C50 C14 C15 SING Y N 28 C50 C16 C15 DOUB Y N 29 C50 C15 CL20 SING N N 30 C50 C17 C16 SING Y N 31 C50 C16 CL21 SING N N 32 C50 C18 C17 DOUB Y N 33 C50 C17 H17 SING N N 34 C50 C18 C19 SING Y N 35 C50 C18 H18 SING N N 36 C50 C19 H19 SING N N 37 C50 C22 H22 SING N N 38 C50 C22 H22A SING N N 39 C50 C22 H22B SING N N 40 C50 C23 H23 SING N N 41 C50 C23 H23A SING N N 42 C50 C23 H23B SING N N 43 # 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 C50 SMILES ACDLabs 12.01 "Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl" C50 SMILES_CANONICAL CACTVS 3.370 "CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl" C50 SMILES CACTVS 3.370 "CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl" C50 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C" C50 SMILES "OpenEye OEToolkits" 1.7.0 "CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C" C50 InChI InChI 1.03 "InChI=1S/C14H19Cl2N5O2/c1-14(2)20-12(17)19-13(18)21(14)23-8-4-7-22-10-6-3-5-9(15)11(10)16/h3,5-6H,4,7-8H2,1-2H3,(H4,17,18,19,20)" C50 InChIKey InChI 1.03 ZEXYNHJGHHPEOL-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 C50 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine" C50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[3-(2,3-dichlorophenoxy)propoxy]-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 C50 "Create component" 2009-08-17 RCSB C50 "Modify synonyms" 2011-02-21 RCSB C50 "Modify aromatic_flag" 2011-06-04 RCSB C50 "Modify descriptor" 2011-06-04 RCSB #