data_S0G # _chem_comp.id S0G _chem_comp.name "6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-06 _chem_comp.pdbx_modified_date 2014-04-11 _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 224.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0G _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 3WKA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S0G C3 C3 C 0 1 N N N -16.454 -9.494 70.678 0.050 0.010 0.088 C3 S0G 1 S0G C1 C1 C 0 1 N N N -16.255 -9.859 71.953 1.015 0.977 0.157 C1 S0G 2 S0G C6 C6 C 0 1 N N N -16.109 -8.094 70.277 0.438 -1.330 -0.094 C6 S0G 3 S0G C4 C4 C 0 1 N N N -15.390 -7.663 72.563 2.682 -0.672 -0.126 C4 S0G 4 S0G C16 C16 C 0 1 N N N -17.905 -12.156 67.597 -4.114 0.112 -0.145 C16 S0G 5 S0G C15 C15 C 0 1 N N N -16.545 -12.355 68.254 -3.214 0.482 -1.326 C15 S0G 6 S0G C14 C14 C 0 1 N N N -18.861 -11.394 68.485 -3.365 -0.839 0.791 C14 S0G 7 S0G C12 C12 C 0 1 N N N -15.966 -11.083 68.886 -1.965 1.200 -0.806 C12 S0G 8 S0G C13 C13 C 0 1 N N N -18.253 -10.123 69.068 -2.118 -0.135 1.336 C13 S0G 9 S0G C11 C11 C 0 1 N N N -15.522 -9.452 74.280 3.381 1.645 0.119 C11 S0G 10 S0G N5 N5 N 0 1 N N N -15.614 -7.281 71.264 1.746 -1.635 -0.196 N5 S0G 11 S0G N7 N7 N 0 1 N N N -16.960 -10.371 69.721 -1.318 0.352 0.204 N7 S0G 12 S0G N2 N2 N 0 1 N N N -15.727 -8.985 72.902 2.339 0.618 0.047 N2 S0G 13 S0G N10 N10 N 0 1 N N N -16.584 -11.142 72.295 0.666 2.296 0.334 N10 S0G 14 S0G O9 O9 O 0 1 N N N -16.261 -7.649 69.147 -0.405 -2.209 -0.157 O9 S0G 15 S0G O8 O8 O 0 1 N N N -14.920 -6.842 73.333 3.857 -0.971 -0.221 O8 S0G 16 S0G H1 H1 H 0 1 N N N -17.768 -11.595 66.661 -4.389 1.015 0.399 H1 S0G 17 S0G H2 H2 H 0 1 N N N -18.338 -13.142 67.374 -5.015 -0.378 -0.515 H2 S0G 18 S0G H3 H3 H 0 1 N N N -16.649 -13.116 69.041 -2.919 -0.424 -1.856 H3 S0G 19 S0G H4 H4 H 0 1 N N N -15.840 -12.713 67.489 -3.757 1.140 -2.005 H4 S0G 20 S0G H5 H5 H 0 1 N N N -19.746 -11.119 67.892 -4.015 -1.121 1.620 H5 S0G 21 S0G H6 H6 H 0 1 N N N -19.165 -12.049 69.315 -3.068 -1.732 0.242 H6 S0G 22 S0G H7 H7 H 0 1 N N N -15.107 -11.359 69.516 -1.276 1.378 -1.631 H7 S0G 23 S0G H8 H8 H 0 1 N N N -15.630 -10.410 68.083 -2.252 2.151 -0.355 H8 S0G 24 S0G H9 H9 H 0 1 N N N -18.105 -9.397 68.255 -2.417 0.706 1.961 H9 S0G 25 S0G H10 H10 H 0 1 N N N -18.950 -9.706 69.810 -1.529 -0.839 1.924 H10 S0G 26 S0G H11 H11 H 0 1 N N N -15.101 -8.636 74.886 3.691 1.777 1.156 H11 S0G 27 S0G H12 H12 H 0 1 N N N -16.485 -9.767 74.708 4.238 1.336 -0.479 H12 S0G 28 S0G H13 H13 H 0 1 N N N -14.826 -10.304 74.279 2.990 2.587 -0.266 H13 S0G 29 S0G H14 H14 H 0 1 N N N -15.399 -6.336 71.018 2.015 -2.559 -0.321 H14 S0G 30 S0G H15 H15 H 0 1 N N N -16.390 -11.289 73.265 -0.260 2.535 0.497 H15 S0G 31 S0G H16 H16 H 0 1 N N N -17.557 -11.294 72.123 1.346 2.987 0.295 H16 S0G 32 # 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 S0G C16 C15 SING N N 1 S0G C16 C14 SING N N 2 S0G C15 C12 SING N N 3 S0G C14 C13 SING N N 4 S0G C12 N7 SING N N 5 S0G C13 N7 SING N N 6 S0G O9 C6 DOUB N N 7 S0G N7 C3 SING N N 8 S0G C6 C3 SING N N 9 S0G C6 N5 SING N N 10 S0G C3 C1 DOUB N N 11 S0G N5 C4 SING N N 12 S0G C1 N10 SING N N 13 S0G C1 N2 SING N N 14 S0G C4 N2 SING N N 15 S0G C4 O8 DOUB N N 16 S0G N2 C11 SING N N 17 S0G C16 H1 SING N N 18 S0G C16 H2 SING N N 19 S0G C15 H3 SING N N 20 S0G C15 H4 SING N N 21 S0G C14 H5 SING N N 22 S0G C14 H6 SING N N 23 S0G C12 H7 SING N N 24 S0G C12 H8 SING N N 25 S0G C13 H9 SING N N 26 S0G C13 H10 SING N N 27 S0G C11 H11 SING N N 28 S0G C11 H12 SING N N 29 S0G C11 H13 SING N N 30 S0G N5 H14 SING N N 31 S0G N10 H15 SING N N 32 S0G N10 H16 SING N N 33 # 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 S0G SMILES ACDLabs 12.01 "O=C1C(=C(N)N(C(=O)N1)C)N2CCCCC2" S0G InChI InChI 1.03 "InChI=1S/C10H16N4O2/c1-13-8(11)7(9(15)12-10(13)16)14-5-3-2-4-6-14/h2-6,11H2,1H3,(H,12,15,16)" S0G InChIKey InChI 1.03 ABFVQIXFKQQEOF-UHFFFAOYSA-N S0G SMILES_CANONICAL CACTVS 3.385 "CN1C(=C(N2CCCCC2)C(=O)NC1=O)N" S0G SMILES CACTVS 3.385 "CN1C(=C(N2CCCCC2)C(=O)NC1=O)N" S0G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C(=C(C(=O)NC1=O)N2CCCCC2)N" S0G SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=C(C(=O)NC1=O)N2CCCCC2)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 S0G "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione" S0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-azanyl-1-methyl-5-piperidin-1-yl-pyrimidine-2,4-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S0G "Create component" 2013-11-06 PDBJ S0G "Initial release" 2014-04-16 RCSB #