data_5YC # _chem_comp.id 5YC _chem_comp.name "7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-05 _chem_comp.pdbx_modified_date 2016-02-19 _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 300.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5YC _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 5H8H _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 5YC C4 C1 C 0 1 N N N 14.822 -14.300 -26.478 0.933 2.172 0.686 C4 5YC 1 5YC C14 C2 C 0 1 Y N N 11.908 -16.005 -23.249 -3.850 -0.311 -0.900 C14 5YC 2 5YC C5 C3 C 0 1 N N N 15.264 -13.083 -27.121 2.224 1.798 0.308 C5 5YC 3 5YC C6 C4 C 0 1 N N N 17.346 -13.574 -26.050 1.511 -0.421 0.285 C6 5YC 4 5YC C11 C5 C 0 1 Y N N 13.364 -14.049 -21.928 -3.282 -2.196 1.047 C11 5YC 5 5YC C7 C6 C 0 1 N N N 18.480 -11.637 -26.932 3.835 -1.344 -0.420 C7 5YC 6 5YC C8 C7 C 0 1 N N N 19.439 -10.569 -27.340 5.066 -2.116 -0.822 C8 5YC 7 5YC C9 C8 C 0 1 Y N N 13.225 -15.727 -23.660 -2.967 -0.004 0.126 C9 5YC 8 5YC C10 C9 C 0 1 Y N N 13.932 -14.711 -23.008 -2.684 -0.952 1.102 C10 5YC 9 5YC C12 C10 C 0 1 Y N N 12.079 -14.348 -21.517 -4.157 -2.500 0.020 C12 5YC 10 5YC C13 C11 C 0 1 Y N N 11.347 -15.311 -22.189 -4.445 -1.556 -0.949 C13 5YC 11 5YC N1 N1 N 0 1 N N N 16.600 -12.748 -26.836 2.514 0.480 0.106 N1 5YC 12 5YC N2 N2 N 0 1 N N N 16.962 -14.667 -25.463 0.289 -0.070 0.637 N2 5YC 13 5YC C3 C12 C 0 1 N N N 15.664 -15.033 -25.698 -0.031 1.201 0.849 C3 5YC 14 5YC N3 N3 N 0 1 N N N 17.249 -11.641 -27.309 3.734 -0.070 -0.271 N3 5YC 15 5YC O O1 O 0 1 N N N 14.627 -12.412 -27.911 3.090 2.646 0.160 O 5YC 16 5YC S S1 S 0 1 N N N 18.965 -12.966 -25.933 2.230 -2.003 -0.061 S 5YC 17 5YC C2 C13 C 0 1 N N N 15.240 -16.327 -25.063 -1.431 1.576 1.262 C2 5YC 18 5YC N N4 N 0 1 N N N 13.830 -16.475 -24.730 -2.363 1.255 0.178 N 5YC 19 5YC C1 C14 C 0 1 N N N 13.117 -17.649 -25.407 -2.662 2.253 -0.851 C1 5YC 20 5YC C C15 C 0 1 N N N 12.148 -17.350 -26.509 -1.669 2.107 -2.007 C 5YC 21 5YC H1 H1 H 0 1 N N N 13.805 -14.634 -26.619 0.694 3.212 0.853 H1 5YC 22 5YC H2 H2 H 0 1 N N N 11.333 -16.762 -23.762 -4.076 0.426 -1.658 H2 5YC 23 5YC H3 H3 H 0 1 N N N 13.931 -13.294 -21.404 -3.059 -2.935 1.802 H3 5YC 24 5YC H4 H4 H 0 1 N N N 18.924 -9.838 -27.981 4.830 -3.179 -0.864 H4 5YC 25 5YC H5 H5 H 0 1 N N N 19.826 -10.062 -26.444 5.402 -1.779 -1.802 H5 5YC 26 5YC H6 H6 H 0 1 N N N 20.274 -11.019 -27.896 5.855 -1.948 -0.089 H6 5YC 27 5YC H7 H7 H 0 1 N N N 14.922 -14.441 -23.346 -1.997 -0.717 1.901 H7 5YC 28 5YC H8 H8 H 0 1 N N N 11.647 -13.831 -20.673 -4.616 -3.476 -0.025 H8 5YC 29 5YC H9 H9 H 0 1 N N N 10.332 -15.523 -21.885 -5.135 -1.794 -1.744 H9 5YC 30 5YC H11 H11 H 0 1 N N N 15.503 -17.138 -25.758 -1.708 1.018 2.156 H11 5YC 31 5YC H12 H12 H 0 1 N N N 15.814 -16.442 -24.132 -1.474 2.645 1.472 H12 5YC 32 5YC H13 H13 H 0 1 N N N 12.564 -18.189 -24.625 -3.675 2.100 -1.222 H13 5YC 33 5YC H14 H14 H 0 1 N N N 13.895 -18.305 -25.826 -2.578 3.252 -0.424 H14 5YC 34 5YC H15 H15 H 0 1 N N N 11.723 -18.291 -26.889 -1.891 2.850 -2.773 H15 5YC 35 5YC H16 H16 H 0 1 N N N 11.339 -16.712 -26.123 -0.655 2.260 -1.636 H16 5YC 36 5YC H17 H17 H 0 1 N N N 12.670 -16.827 -27.324 -1.753 1.108 -2.434 H17 5YC 37 # 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 5YC O C5 DOUB N N 1 5YC C8 C7 SING N N 2 5YC N3 C7 DOUB N N 3 5YC N3 N1 SING N N 4 5YC C5 N1 SING N N 5 5YC C5 C4 SING N N 6 5YC C7 S SING N N 7 5YC N1 C6 SING N N 8 5YC C C1 SING N N 9 5YC C4 C3 DOUB N N 10 5YC C6 S SING N N 11 5YC C6 N2 DOUB N N 12 5YC C3 N2 SING N N 13 5YC C3 C2 SING N N 14 5YC C1 N SING N N 15 5YC C2 N SING N N 16 5YC N C9 SING N N 17 5YC C9 C14 DOUB Y N 18 5YC C9 C10 SING Y N 19 5YC C14 C13 SING Y N 20 5YC C10 C11 DOUB Y N 21 5YC C13 C12 DOUB Y N 22 5YC C11 C12 SING Y N 23 5YC C4 H1 SING N N 24 5YC C14 H2 SING N N 25 5YC C11 H3 SING N N 26 5YC C8 H4 SING N N 27 5YC C8 H5 SING N N 28 5YC C8 H6 SING N N 29 5YC C10 H7 SING N N 30 5YC C12 H8 SING N N 31 5YC C13 H9 SING N N 32 5YC C2 H11 SING N N 33 5YC C2 H12 SING N N 34 5YC C1 H13 SING N N 35 5YC C1 H14 SING N N 36 5YC C H15 SING N N 37 5YC C H16 SING N N 38 5YC C H17 SING N N 39 # 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 5YC InChI InChI 1.03 "InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3" 5YC InChIKey InChI 1.03 MAVHHQOKQQPPKJ-UHFFFAOYSA-N 5YC SMILES_CANONICAL CACTVS 3.385 "CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3" 5YC SMILES CACTVS 3.385 "CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3" 5YC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3" 5YC SMILES "OpenEye OEToolkits" 2.0.4 "CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3" # 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 5YC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5YC "Create component" 2016-01-05 RCSB 5YC "Initial release" 2016-02-24 RCSB #