data_SK7 # _chem_comp.id SK7 _chem_comp.name "6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-21 _chem_comp.pdbx_modified_date 2013-03-01 _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 226.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SK7 _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 4JBX _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 SK7 N1 N1 N 0 1 N N N 46.479 25.062 54.522 -0.862 1.256 -0.191 N1 SK7 1 SK7 C6 C6 C 0 1 N N N 47.622 25.401 55.402 -0.290 2.604 -0.135 C6 SK7 2 SK7 O1 O1 O 0 1 N N N 45.290 26.788 55.513 -2.899 2.055 0.144 O1 SK7 3 SK7 O2 O2 O 0 1 N N N 43.129 24.395 52.307 -2.484 -2.338 -0.326 O2 SK7 4 SK7 N2 N2 N 0 1 N N N 44.203 25.585 53.889 -2.740 -0.140 -0.086 N2 SK7 5 SK7 C1 C1 C 0 1 N N N 45.321 25.870 54.691 -2.188 1.086 -0.039 C1 SK7 6 SK7 C2 C2 C 0 1 N N N 44.175 24.542 52.944 -1.975 -1.231 -0.286 C2 SK7 7 SK7 C3 C3 C 0 1 N N N 45.401 23.745 52.829 -0.584 -1.083 -0.460 C3 SK7 8 SK7 C4 C4 C 0 1 N N N 45.315 22.662 51.816 0.289 -2.288 -0.698 C4 SK7 9 SK7 C5 C5 C 0 1 N N N 46.509 24.008 53.593 -0.039 0.170 -0.404 C5 SK7 10 SK7 C11 C11 C 0 1 N N N 47.745 23.192 53.493 1.409 0.357 -0.570 C11 SK7 11 SK7 C12 C12 C 0 1 N N N 48.854 23.392 52.768 2.246 -0.041 0.385 C12 SK7 12 SK7 C14 C14 C 0 1 N N N 49.985 22.385 52.793 1.705 -0.542 1.699 C14 SK7 13 SK7 C13 C13 C 0 1 N N N 49.191 24.765 52.274 3.734 0.009 0.153 C13 SK7 14 SK7 O4 O4 O 0 1 N N N 49.963 21.724 51.555 0.278 -0.472 1.685 O4 SK7 15 SK7 O3 O3 O 0 1 N N N 50.156 25.332 53.122 3.994 0.516 -1.157 O3 SK7 16 SK7 H1 H1 H 0 1 N N N 47.355 26.259 56.036 -1.094 3.337 -0.064 H1 SK7 17 SK7 H2 H2 H 0 1 N N N 47.864 24.537 56.038 0.357 2.688 0.738 H2 SK7 18 SK7 H3 H3 H 0 1 N N N 48.496 25.659 54.785 0.292 2.789 -1.038 H3 SK7 19 SK7 H4 H4 H 0 1 N N N 43.386 26.152 53.995 -3.699 -0.240 0.026 H4 SK7 20 SK7 H5 H5 H 0 1 N N N 46.266 22.110 51.787 -0.326 -3.187 -0.704 H5 SK7 21 SK7 H6 H6 H 0 1 N N N 44.500 21.973 52.084 0.794 -2.186 -1.659 H6 SK7 22 SK7 H7 H7 H 0 1 N N N 45.115 23.100 50.827 1.032 -2.361 0.096 H7 SK7 23 SK7 H8 H8 H 0 1 N N N 47.751 22.298 54.099 1.795 0.818 -1.467 H8 SK7 24 SK7 H11 H11 H 0 1 N N N 49.833 21.665 53.610 2.016 -1.576 1.850 H11 SK7 25 SK7 H12 H12 H 0 1 N N N 50.948 22.899 52.931 2.091 0.075 2.510 H12 SK7 26 SK7 H13 H13 H 0 1 N N N 49.591 24.701 51.251 4.195 0.662 0.894 H13 SK7 27 SK7 H14 H14 H 0 1 N N N 48.286 25.390 52.276 4.150 -0.994 0.243 H14 SK7 28 SK7 H15 H15 H 0 1 N N N 50.660 21.079 51.527 -0.136 -0.701 2.529 H15 SK7 29 SK7 H16 H16 H 0 1 N N N 50.375 26.204 52.815 4.935 0.576 -1.376 H16 SK7 30 # 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 SK7 O4 C14 SING N N 1 SK7 C4 C3 SING N N 2 SK7 C13 C12 SING N N 3 SK7 C13 O3 SING N N 4 SK7 O2 C2 DOUB N N 5 SK7 C12 C14 SING N N 6 SK7 C12 C11 DOUB N N 7 SK7 C3 C2 SING N N 8 SK7 C3 C5 DOUB N N 9 SK7 C2 N2 SING N N 10 SK7 C11 C5 SING N N 11 SK7 C5 N1 SING N N 12 SK7 N2 C1 SING N N 13 SK7 N1 C1 SING N N 14 SK7 N1 C6 SING N N 15 SK7 C1 O1 DOUB N N 16 SK7 C6 H1 SING N N 17 SK7 C6 H2 SING N N 18 SK7 C6 H3 SING N N 19 SK7 N2 H4 SING N N 20 SK7 C4 H5 SING N N 21 SK7 C4 H6 SING N N 22 SK7 C4 H7 SING N N 23 SK7 C11 H8 SING N N 24 SK7 C14 H11 SING N N 25 SK7 C14 H12 SING N N 26 SK7 C13 H13 SING N N 27 SK7 C13 H14 SING N N 28 SK7 O4 H15 SING N N 29 SK7 O3 H16 SING N N 30 # 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 SK7 SMILES ACDLabs 12.01 "O=C1C(=C(\C=C(/CO)CO)N(C(=O)N1)C)C" SK7 InChI InChI 1.03 "InChI=1S/C10H14N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h3,13-14H,4-5H2,1-2H3,(H,11,15,16)" SK7 InChIKey InChI 1.03 BIORUVJYBNBNNA-UHFFFAOYSA-N SK7 SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C" SK7 SMILES CACTVS 3.370 "CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C" SK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(N(C(=O)NC1=O)C)C=C(CO)CO" SK7 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(N(C(=O)NC1=O)C)C=C(CO)CO" # 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 SK7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione" SK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-(hydroxymethyl)-3-oxidanyl-prop-1-enyl]-1,5-dimethyl-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 SK7 "Create component" 2013-02-21 RCSB SK7 "Initial release" 2013-03-06 RCSB #