data_Q84 # _chem_comp.id Q84 _chem_comp.name "1,2-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 2019-10-02 _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 Q84 _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 6PUM _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 Q84 C C1 C 0 1 N N N -0.648 30.425 255.163 4.554 3.914 0.795 C Q84 1 Q84 N N1 N 0 1 N N N 0.434 27.810 255.161 2.521 1.038 -0.424 N Q84 2 Q84 C1 C2 C 0 1 N N N 0.564 30.009 255.958 3.582 3.102 -0.022 C1 Q84 3 Q84 C10 C3 C 0 1 N N N 1.663 23.986 254.047 2.152 -2.976 0.254 C10 Q84 4 Q84 C11 C4 C 0 1 N N N 2.217 26.036 255.291 3.574 -1.149 -0.093 C11 Q84 5 Q84 C2 C5 C 0 1 N N N 1.164 28.698 255.729 3.366 1.743 0.286 C2 Q84 6 Q84 C3 C6 C 0 1 N N N 0.928 26.528 254.917 2.393 -0.280 -0.201 C3 Q84 7 Q84 C4 C7 C 0 1 N N N 0.075 25.807 254.090 1.125 -0.875 -0.064 C4 Q84 8 Q84 C5 C8 C 0 1 N N N -1.868 25.686 252.591 -1.320 -0.754 -0.009 C5 Q84 9 Q84 C6 C9 C 0 1 N N N -3.025 24.833 253.042 -2.414 0.306 -0.152 C6 Q84 10 Q84 C7 C10 C 0 1 N N S -2.589 23.436 253.418 -3.786 -0.353 -0.001 C7 Q84 11 Q84 C8 C11 C 0 1 N N R -3.745 22.445 253.407 -4.874 0.722 -0.019 C8 Q84 12 Q84 C9 C12 C 0 1 N N N -4.311 22.268 252.008 -6.246 0.063 0.133 C9 Q84 13 Q84 N1 N2 N 0 1 N N N -1.124 26.336 253.661 -0.006 -0.122 -0.154 N1 Q84 14 Q84 N2 N3 N 0 1 N N N 0.454 24.554 253.704 1.048 -2.220 0.162 N2 Q84 15 Q84 N3 N4 N 0 1 N N N 2.495 24.766 254.801 3.388 -2.466 0.131 N3 Q84 16 Q84 O1 O1 O 0 1 N N N -1.528 22.977 252.567 -3.999 -1.264 -1.081 O1 Q84 17 Q84 O2 O2 O 0 1 N N N -3.287 21.196 253.905 -4.661 1.633 1.061 O2 Q84 18 Q84 O3 O3 O 0 1 N N N -5.393 21.352 251.978 -7.268 1.053 -0.001 O3 Q84 19 Q84 O4 O4 O 0 1 N N N 1.954 22.830 253.741 2.029 -4.168 0.461 O4 Q84 20 Q84 O5 O5 O 0 1 N N N 3.050 26.648 255.950 4.696 -0.690 -0.204 O5 Q84 21 Q84 H1 H1 H 0 1 N N N -0.779 31.515 255.237 4.029 4.376 1.631 H1 Q84 22 Q84 H2 H2 H 0 1 N N N -0.509 30.143 254.109 5.342 3.264 1.174 H2 Q84 23 Q84 H3 H3 H 0 1 N N N -1.540 29.921 255.563 4.994 4.691 0.169 H3 Q84 24 Q84 H6 H6 H 0 1 N N N 2.180 28.485 256.026 3.897 1.284 1.107 H6 Q84 25 Q84 H8 H8 H 0 1 N N N -1.170 25.045 252.032 -1.392 -1.220 0.973 H8 Q84 26 Q84 H9 H9 H 0 1 N N N -2.261 26.469 251.925 -1.446 -1.512 -0.782 H9 Q84 27 Q84 H10 H10 H 0 1 N N N -3.494 25.306 253.917 -2.288 1.065 0.620 H10 Q84 28 Q84 H11 H11 H 0 1 N N N -3.758 24.768 252.224 -2.342 0.773 -1.135 H11 Q84 29 Q84 H12 H12 H 0 1 N N N -2.209 23.479 254.449 -3.826 -0.895 0.945 H12 Q84 30 Q84 H13 H13 H 0 1 N N N -4.542 22.835 254.057 -4.834 1.264 -0.964 H13 Q84 31 Q84 H14 H14 H 0 1 N N N -3.514 21.896 251.348 -6.372 -0.696 -0.640 H14 Q84 32 Q84 H15 H15 H 0 1 N N N -4.663 23.244 251.643 -6.318 -0.404 1.115 H15 Q84 33 Q84 H16 H16 H 0 1 N N N -0.934 27.269 253.355 0.058 0.832 -0.315 H16 Q84 34 Q84 H17 H17 H 0 1 N N N 3.393 24.385 255.022 4.157 -3.052 0.204 H17 Q84 35 Q84 H18 H18 H 0 1 N N N -1.273 22.099 252.824 -3.976 -0.851 -1.954 H18 Q84 36 Q84 H19 H19 H 0 1 N N N -2.935 21.313 254.779 -4.684 1.220 1.935 H19 Q84 37 Q84 H20 H20 H 0 1 N N N -5.716 21.271 251.088 -8.166 0.705 0.084 H20 Q84 38 Q84 O6 O6 O 0 1 N N N 1.243 31.083 256.603 2.985 3.619 -0.945 O6 Q84 39 Q84 H4 H4 H 0 1 N N N -0.178 24.020 253.143 0.177 -2.636 0.258 H4 Q84 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 Q84 O3 C9 SING N N 1 Q84 C9 C8 SING N N 2 Q84 O1 C7 SING N N 3 Q84 C5 C6 SING N N 4 Q84 C5 N1 SING N N 5 Q84 C6 C7 SING N N 6 Q84 C8 C7 SING N N 7 Q84 C8 O2 SING N N 8 Q84 N1 C4 SING N N 9 Q84 N2 C10 SING N N 10 Q84 N2 C4 SING N N 11 Q84 O4 C10 DOUB N N 12 Q84 C10 N3 SING N N 13 Q84 C4 C3 DOUB N N 14 Q84 N3 C11 SING N N 15 Q84 C3 N SING N N 16 Q84 C3 C11 SING N N 17 Q84 N C2 DOUB N N 18 Q84 C C1 SING N N 19 Q84 C11 O5 DOUB N N 20 Q84 C2 C1 SING N N 21 Q84 C H1 SING N N 22 Q84 C H2 SING N N 23 Q84 C H3 SING N N 24 Q84 C2 H6 SING N N 25 Q84 C5 H8 SING N N 26 Q84 C5 H9 SING N N 27 Q84 C6 H10 SING N N 28 Q84 C6 H11 SING N N 29 Q84 C7 H12 SING N N 30 Q84 C8 H13 SING N N 31 Q84 C9 H14 SING N N 32 Q84 C9 H15 SING N N 33 Q84 N1 H16 SING N N 34 Q84 N3 H17 SING N N 35 Q84 O1 H18 SING N N 36 Q84 O2 H19 SING N N 37 Q84 O3 H20 SING N N 38 Q84 C1 O6 DOUB N N 39 Q84 N2 H4 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 Q84 SMILES ACDLabs 12.01 "CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O)=O" Q84 InChI InChI 1.03 "InChI=1S/C12H18N4O6/c1-6(18)4-14-9-10(15-12(22)16-11(9)21)13-3-2-7(19)8(20)5-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,13,15,16,21,22)/b14-4+/t7-,8+/m0/s1" Q84 InChIKey InChI 1.03 FZDZNUDZZWQFOO-SSOFNSMFSA-N Q84 SMILES_CANONICAL CACTVS 3.385 "CC(=O)C=NC1=C(NCC[C@H](O)[C@H](O)CO)NC(=O)NC1=O" Q84 SMILES CACTVS 3.385 "CC(=O)C=NC1=C(NCC[CH](O)[CH](O)CO)NC(=O)NC1=O" Q84 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCC[C@@H]([C@@H](CO)O)O" Q84 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C=NC1=C(NC(=O)NC1=O)NCCC(C(CO)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 Q84 "SYSTEMATIC NAME" ACDLabs 12.01 "1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol" Q84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(3~{S},4~{R})-3,4,5-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 Q84 "Create component" 2019-10-02 RCSB Q84 "Initial release" 2020-02-19 RCSB ##