data_Q7J # _chem_comp.id Q7J _chem_comp.name "1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-01 _chem_comp.pdbx_modified_date 2020-02-14 _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 314.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7J _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 6PUE _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 Q7J C4 C1 C 0 1 N N N 44.577 73.063 227.797 -1.009 -0.881 0.082 C4 Q7J 1 Q7J C3 C2 C 0 1 N N N 45.756 72.955 227.045 -2.286 -0.314 0.258 C3 Q7J 2 Q7J C2 C3 C 0 1 N N N 47.194 71.373 226.138 -3.307 1.696 -0.182 C2 Q7J 3 Q7J N1 N1 N 0 1 N N N 43.880 71.957 228.167 0.109 -0.108 0.161 N1 Q7J 4 Q7J C6 C4 C 0 1 N N S 41.587 71.838 229.124 2.507 0.368 0.118 C6 Q7J 5 Q7J C5 C5 C 0 1 N N N 43.087 71.966 229.389 1.431 -0.712 -0.018 C5 Q7J 6 Q7J C8 C6 C 0 1 N N N 39.469 73.170 228.635 4.965 0.816 0.067 C8 Q7J 7 Q7J O1 O1 O 0 1 N N N 41.331 70.730 228.258 2.304 1.372 -0.878 O1 Q7J 8 Q7J N N2 N 0 1 N N N 46.122 71.633 226.799 -2.434 0.998 0.501 N Q7J 9 Q7J C C7 C 0 1 N N N 46.727 68.968 226.691 -4.396 3.895 -0.785 C Q7J 10 Q7J C1 C8 C 0 1 N N N 47.540 69.967 225.918 -3.392 3.091 0.001 C1 Q7J 11 Q7J C10 C9 C 0 1 N N N 44.791 75.457 227.838 -2.001 -2.998 -0.245 C10 Q7J 12 Q7J C11 C10 C 0 1 N N N 46.488 74.134 226.638 -3.451 -1.205 0.166 C11 Q7J 13 Q7J C7 C11 C 0 1 N N R 40.990 73.121 228.544 3.889 -0.263 -0.069 C7 Q7J 14 Q7J C9 C12 C 0 1 N N N 38.836 74.228 227.759 6.336 0.211 -0.242 C9 Q7J 15 Q7J N2 N3 N 0 1 N N N 44.139 74.299 228.162 -0.910 -2.221 -0.164 N2 Q7J 16 Q7J N3 N4 N 0 1 N N N 45.936 75.316 227.097 -3.244 -2.515 -0.081 N3 Q7J 17 Q7J O2 O2 O 0 1 N N N 41.541 74.255 229.215 4.093 -1.268 0.927 O2 Q7J 18 Q7J O3 O3 O 0 1 N N N 37.412 74.172 227.818 7.341 1.219 -0.115 O3 Q7J 19 Q7J O4 O4 O 0 1 N N N 44.374 76.556 228.185 -1.860 -4.185 -0.466 O4 Q7J 20 Q7J O5 O5 O 0 1 N N N 47.482 74.165 225.916 -4.579 -0.771 0.310 O5 Q7J 21 Q7J H2 H2 H 0 1 N N N 47.820 72.167 225.757 -3.961 1.203 -0.886 H2 Q7J 22 Q7J H3 H3 H 0 1 N N N 43.252 71.749 227.418 0.029 0.843 0.336 H3 Q7J 23 Q7J H4 H4 H 0 1 N N N 41.095 71.652 230.090 2.445 0.820 1.108 H4 Q7J 24 Q7J H5 H5 H 0 1 N N N 43.405 71.123 230.020 1.587 -1.478 0.742 H5 Q7J 25 Q7J H6 H6 H 0 1 N N N 43.270 72.912 229.920 1.493 -1.164 -1.008 H6 Q7J 26 Q7J H7 H7 H 0 1 N N N 39.191 73.374 229.680 4.758 1.625 -0.633 H7 Q7J 27 Q7J H8 H8 H 0 1 N N N 39.072 72.189 228.335 4.961 1.206 1.085 H8 Q7J 28 Q7J H9 H9 H 0 1 N N N 41.708 69.942 228.632 2.345 1.040 -1.785 H9 Q7J 29 Q7J H10 H10 H 0 1 N N N 47.159 67.965 226.563 -5.401 3.538 -0.562 H10 Q7J 30 Q7J H11 H11 H 0 1 N N N 46.734 69.237 227.758 -4.314 4.946 -0.511 H11 Q7J 31 Q7J H12 H12 H 0 1 N N N 45.692 68.971 226.319 -4.198 3.781 -1.851 H12 Q7J 32 Q7J H15 H15 H 0 1 N N N 41.264 73.166 227.480 3.951 -0.715 -1.059 H15 Q7J 33 Q7J H16 H16 H 0 1 N N N 39.157 74.070 226.719 6.542 -0.598 0.458 H16 Q7J 34 Q7J H17 H17 H 0 1 N N N 39.169 75.220 228.099 6.339 -0.179 -1.260 H17 Q7J 35 Q7J H18 H18 H 0 1 N N N 46.424 76.157 226.864 -4.003 -3.116 -0.144 H18 Q7J 36 Q7J H19 H19 H 0 1 N N N 42.489 74.227 229.160 4.051 -0.936 1.834 H19 Q7J 37 Q7J H20 H20 H 0 1 N N N 37.045 74.847 227.259 8.237 0.906 -0.298 H20 Q7J 38 Q7J O6 O6 O 0 1 N N N 48.705 69.838 225.098 -2.656 3.646 0.792 O6 Q7J 39 Q7J H1 H1 H 0 1 N N N 43.296 74.364 228.695 -0.034 -2.619 -0.283 H1 Q7J 40 # # 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 Q7J O5 C11 DOUB N N 1 Q7J C1 C2 SING N N 2 Q7J C1 C SING N N 3 Q7J C2 N DOUB N N 4 Q7J C11 C3 SING N N 5 Q7J C11 N3 SING N N 6 Q7J N C3 SING N N 7 Q7J C3 C4 DOUB N N 8 Q7J N3 C10 SING N N 9 Q7J C9 O3 SING N N 10 Q7J C9 C8 SING N N 11 Q7J C4 N2 SING N N 12 Q7J C4 N1 SING N N 13 Q7J C10 N2 SING N N 14 Q7J C10 O4 DOUB N N 15 Q7J N1 C5 SING N N 16 Q7J O1 C6 SING N N 17 Q7J C7 C8 SING N N 18 Q7J C7 C6 SING N N 19 Q7J C7 O2 SING N N 20 Q7J C6 C5 SING N N 21 Q7J C2 H2 SING N N 22 Q7J N1 H3 SING N N 23 Q7J C6 H4 SING N N 24 Q7J C5 H5 SING N N 25 Q7J C5 H6 SING N N 26 Q7J C8 H7 SING N N 27 Q7J C8 H8 SING N N 28 Q7J O1 H9 SING N N 29 Q7J C H10 SING N N 30 Q7J C H11 SING N N 31 Q7J C H12 SING N N 32 Q7J C7 H15 SING N N 33 Q7J C9 H16 SING N N 34 Q7J C9 H17 SING N N 35 Q7J N3 H18 SING N N 36 Q7J O2 H19 SING N N 37 Q7J O3 H20 SING N N 38 Q7J C1 O6 DOUB N N 39 Q7J N2 H1 SING N N 40 # # 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 Q7J SMILES ACDLabs 12.01 "C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C(CCO)O" Q7J InChI InChI 1.03 "InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1" Q7J InChIKey InChI 1.03 LFFDRPXUQKVYPE-ZGBHKRMMSA-N Q7J SMILES_CANONICAL CACTVS 3.385 "CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)CCO)NC(=O)NC1=O" Q7J SMILES CACTVS 3.385 "CC(=O)C=NC1=C(NC[CH](O)[CH](O)CCO)NC(=O)NC1=O" Q7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H](CCO)O)O" Q7J SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(CCO)O)O" # # 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 Q7J "SYSTEMATIC NAME" ACDLabs 12.01 "1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol" Q7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{S},3~{R})-2,3,5-tris(oxidanyl)pentyl]amino]-1~{H}-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 Q7J "Create component" 2019-10-01 RCSB Q7J "Initial release" 2020-02-19 RCSB ##