data_Q81 # _chem_comp.id Q81 _chem_comp.name "1,3-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 Q81 _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 6PUL _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 Q81 N1 N1 N 0 1 N N N -43.374 40.034 189.154 0.045 -0.226 -0.064 N1 Q81 1 Q81 C2 C1 C 0 1 N N N -46.631 39.877 191.405 -3.252 1.771 0.346 C2 Q81 2 Q81 O2 O1 O 0 1 N N N -40.793 42.692 187.892 5.033 1.084 -0.968 O2 Q81 3 Q81 C3 C2 C 0 1 N N N -45.066 41.264 190.386 -2.356 -0.271 -0.203 C3 Q81 4 Q81 C4 C3 C 0 1 N N N -43.922 41.226 189.569 -1.120 -0.929 -0.051 C4 Q81 5 Q81 O4 O2 O 0 1 N N N -43.408 44.682 189.079 -2.187 -4.200 0.277 O4 Q81 6 Q81 C5 C4 C 0 1 N N N -42.314 40.011 188.146 1.324 -0.923 0.090 C5 Q81 7 Q81 C6 C5 C 0 1 N N R -40.914 39.697 188.661 2.467 0.092 0.040 C6 Q81 8 Q81 N N2 N 0 1 N N N -45.537 40.001 190.741 -2.417 1.059 -0.370 N Q81 9 Q81 C C6 C 0 1 N N N -46.266 37.440 190.894 -4.205 3.997 1.068 C Q81 10 Q81 C1 C7 C 0 1 N N N -46.984 38.479 191.710 -3.245 3.177 0.245 C1 Q81 11 Q81 C10 C8 C 0 1 N N N -43.924 43.634 189.454 -2.250 -2.995 0.125 C10 Q81 12 Q81 C11 C9 C 0 1 N N N -45.722 42.519 190.711 -3.577 -1.090 -0.180 C11 Q81 13 Q81 C7 C10 C 0 1 N N N -40.359 40.863 189.469 3.803 -0.637 0.201 C7 Q81 14 Q81 C8 C11 C 0 1 N N S -39.757 41.991 188.639 4.937 0.388 0.276 C8 Q81 15 Q81 C9 C12 C 0 1 N N N -38.689 41.459 187.706 6.257 -0.332 0.561 C9 Q81 16 Q81 N2 N3 N 0 1 N N N -43.381 42.407 189.156 -1.111 -2.286 0.111 N2 Q81 17 Q81 N3 N4 N 0 1 N N N -45.077 43.625 190.198 -3.457 -2.423 -0.010 N3 Q81 18 Q81 O1 O3 O 0 1 N N N -40.947 38.490 189.439 2.445 0.774 -1.215 O1 Q81 19 Q81 O3 O4 O 0 1 N N N -37.918 42.504 187.142 7.295 0.632 0.747 O3 Q81 20 Q81 O5 O5 O 0 1 N N N -46.781 42.657 191.315 -4.672 -0.576 -0.312 O5 Q81 21 Q81 H1 H1 H 0 1 N N N -44.126 39.485 188.790 0.028 0.738 -0.179 H1 Q81 22 Q81 H2 H2 H 0 1 N N N -47.235 40.719 191.711 -3.945 1.281 1.013 H2 Q81 23 Q81 H4 H4 H 0 1 N N N -41.452 43.018 188.493 5.216 0.511 -1.726 H4 Q81 24 Q81 H5 H5 H 0 1 N N N -42.283 41.001 187.667 1.341 -1.443 1.048 H5 Q81 25 Q81 H6 H6 H 0 1 N N N -42.577 39.249 187.397 1.443 -1.645 -0.717 H6 Q81 26 Q81 H7 H7 H 0 1 N N N -40.259 39.546 187.790 2.348 0.814 0.848 H7 Q81 27 Q81 H8 H8 H 0 1 N N N -46.781 36.473 190.995 -4.820 3.333 1.676 H8 Q81 28 Q81 H9 H9 H 0 1 N N N -46.260 37.744 189.837 -3.645 4.669 1.718 H9 Q81 29 Q81 H10 H10 H 0 1 N N N -45.231 37.343 191.253 -4.845 4.581 0.406 H10 Q81 30 Q81 H13 H13 H 0 1 N N N -39.576 40.474 190.136 3.787 -1.228 1.116 H13 Q81 31 Q81 H14 H14 H 0 1 N N N -41.179 41.282 190.071 3.964 -1.294 -0.654 H14 Q81 32 Q81 H15 H15 H 0 1 N N N -39.280 42.701 189.331 4.731 1.099 1.076 H15 Q81 33 Q81 H16 H16 H 0 1 N N N -39.173 40.895 186.895 6.154 -0.934 1.464 H16 Q81 34 Q81 H17 H17 H 0 1 N N N -38.023 40.790 188.271 6.507 -0.979 -0.280 H17 Q81 35 Q81 H18 H18 H 0 1 N N N -45.493 44.514 190.388 -4.253 -2.977 0.007 H18 Q81 36 Q81 H19 H19 H 0 1 N N N -40.074 38.295 189.759 2.546 0.191 -1.981 H19 Q81 37 Q81 H20 H20 H 0 1 N N N -37.260 42.136 186.564 8.162 0.246 0.932 H20 Q81 38 Q81 O6 O6 O 0 1 N N N -48.116 37.916 192.373 -2.465 3.729 -0.506 O6 Q81 39 Q81 H3 H3 H 0 1 N N N -42.545 42.379 188.608 -0.263 -2.746 0.212 H3 Q81 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 Q81 O3 C9 SING N N 1 Q81 C9 C8 SING N N 2 Q81 O2 C8 SING N N 3 Q81 C5 C6 SING N N 4 Q81 C5 N1 SING N N 5 Q81 C8 C7 SING N N 6 Q81 C6 O1 SING N N 7 Q81 C6 C7 SING N N 8 Q81 O4 C10 DOUB N N 9 Q81 N1 C4 SING N N 10 Q81 N2 C10 SING N N 11 Q81 N2 C4 SING N N 12 Q81 C10 N3 SING N N 13 Q81 C4 C3 DOUB N N 14 Q81 N3 C11 SING N N 15 Q81 C3 C11 SING N N 16 Q81 C3 N SING N N 17 Q81 C11 O5 DOUB N N 18 Q81 N C2 DOUB N N 19 Q81 C C1 SING N N 20 Q81 C2 C1 SING N N 21 Q81 N1 H1 SING N N 22 Q81 C2 H2 SING N N 23 Q81 O2 H4 SING N N 24 Q81 C5 H5 SING N N 25 Q81 C5 H6 SING N N 26 Q81 C6 H7 SING N N 27 Q81 C H8 SING N N 28 Q81 C H9 SING N N 29 Q81 C H10 SING N N 30 Q81 C7 H13 SING N N 31 Q81 C7 H14 SING N N 32 Q81 C8 H15 SING N N 33 Q81 C9 H16 SING N N 34 Q81 C9 H17 SING N N 35 Q81 N3 H18 SING N N 36 Q81 O1 H19 SING N N 37 Q81 O3 H20 SING N N 38 Q81 C1 O6 DOUB N N 39 Q81 N2 H3 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 Q81 SMILES ACDLabs 12.01 "N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO" Q81 InChI InChI 1.03 "InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1" Q81 InChIKey InChI 1.03 QEEXVQRGCFOUFZ-NNBYJZMASA-N Q81 SMILES_CANONICAL CACTVS 3.385 "CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=O)NC1=O" Q81 SMILES CACTVS 3.385 "CC(=O)C=NC1=C(NC[CH](O)C[CH](O)CO)NC(=O)NC1=O" Q81 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H](C[C@@H](CO)O)O" Q81 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(CC(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 Q81 "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol" Q81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{R},4~{S})-2,4,5-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 Q81 "Create component" 2019-10-02 RCSB Q81 "Initial release" 2020-02-19 RCSB ##