data_64A # _chem_comp.id 64A _chem_comp.name "{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-24 _chem_comp.pdbx_modified_date 2016-02-05 _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 312.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64A _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 5HLF _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 64A C2 C1 C 0 1 N N N -1.556 22.323 159.057 -4.792 -0.552 0.669 C2 64A 1 64A C3 C2 C 0 1 N N N -0.432 22.810 159.703 -4.730 0.695 0.003 C3 64A 2 64A C4 C3 C 0 1 N N N -0.572 23.813 160.817 -5.963 1.553 -0.128 C4 64A 3 64A C5 C4 C 0 1 N N N 0.814 22.340 159.288 -3.553 1.107 -0.514 C5 64A 4 64A C12 C5 C 0 1 N N N 4.970 23.936 158.459 3.552 0.126 -0.211 C12 64A 5 64A C10 C6 C 0 1 N N S 4.516 21.651 157.736 1.254 0.638 -0.661 C10 64A 6 64A C13 C7 C 0 1 N N N 5.249 24.495 159.780 4.386 -1.122 -0.075 C13 64A 7 64A N21 N1 N 0 1 N N N -1.413 21.427 158.069 -3.675 -1.299 0.779 N21 64A 8 64A N6 N2 N 0 1 N N N 0.892 21.439 158.292 -2.443 0.316 -0.386 N6 64A 9 64A C22 C8 C 0 1 N N N -0.213 20.997 157.693 -2.514 -0.865 0.255 C22 64A 10 64A C7 C9 C 0 1 N N R 2.211 20.933 157.830 -1.166 0.761 -0.947 C7 64A 11 64A C20 C10 C 0 1 N N N 3.104 22.078 157.471 -0.060 0.762 0.138 C20 64A 12 64A C9 C11 C 0 1 N N N 4.456 20.353 158.502 0.890 -0.014 -2.007 C9 64A 13 64A C8 C12 C 0 1 N N N 3.017 20.075 158.819 -0.632 -0.263 -1.979 C8 64A 14 64A O1 O1 O 0 1 N N N -2.775 22.743 159.418 -5.843 -0.944 1.144 O1 64A 15 64A O11 O2 O 0 1 N N N 5.191 22.569 158.433 2.181 -0.186 0.048 O11 64A 16 64A O18 O3 O 0 1 N N N 5.310 24.760 156.328 3.299 1.515 1.676 O18 64A 17 64A O17 O4 O 0 1 N N N 6.777 25.196 157.741 5.259 1.679 0.667 O17 64A 18 64A O14 O5 O 0 1 N N N 4.339 24.804 160.493 5.712 -1.068 -0.275 O14 64A 19 64A O15 O6 O 0 1 N N N 6.385 24.652 160.154 3.861 -2.171 0.213 O15 64A 20 64A O23 O7 O 0 1 N N N -0.132 20.210 156.820 -1.515 -1.549 0.363 O23 64A 21 64A C16 C13 C 0 1 N N N 5.733 24.670 157.450 4.027 1.158 0.780 C16 64A 22 64A H1 H1 H 0 1 N N N 0.424 24.077 161.201 -6.805 1.053 0.349 H1 64A 23 64A H2 H2 H 0 1 N N N -1.069 24.717 160.436 -5.789 2.514 0.355 H2 64A 24 64A H3 H3 H 0 1 N N N -1.174 23.378 161.628 -6.184 1.712 -1.183 H3 64A 25 64A H4 H4 H 0 1 N N N 1.714 22.699 159.765 -3.486 2.055 -1.026 H4 64A 26 64A H5 H5 H 0 1 N N N 3.905 24.114 158.251 3.650 0.521 -1.222 H5 64A 27 64A H6 H6 H 0 1 N N N 5.006 21.458 156.770 1.684 1.625 -0.828 H6 64A 28 64A H7 H7 H 0 1 N N N -2.226 21.075 157.606 -3.708 -2.153 1.238 H7 64A 29 64A H8 H8 H 0 1 N N N 2.049 20.330 156.924 -1.267 1.748 -1.399 H8 64A 30 64A H9 H9 H 0 1 N N N 2.855 22.955 158.087 -0.182 -0.090 0.807 H9 64A 31 64A H10 H10 H 0 1 N N N 2.982 22.330 156.407 -0.078 1.695 0.700 H10 64A 32 64A H11 H11 H 0 1 N N N 4.869 19.538 157.890 1.144 0.657 -2.827 H11 64A 33 64A H12 H12 H 0 1 N N N 5.034 20.441 159.434 1.422 -0.959 -2.119 H12 64A 34 64A H13 H13 H 0 1 N N N 2.788 20.364 159.855 -0.846 -1.281 -1.651 H13 64A 35 64A H14 H14 H 0 1 N N N 2.790 19.008 158.677 -1.067 -0.078 -2.961 H14 64A 36 64A H15 H15 H 0 1 N N N 7.134 25.636 156.978 5.519 2.338 1.325 H15 64A 37 64A H16 H16 H 0 1 N N N 4.679 25.153 161.308 6.205 -1.894 -0.177 H16 64A 38 # 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 64A O18 C16 DOUB N N 1 64A O23 C22 DOUB N N 2 64A C16 O17 SING N N 3 64A C16 C12 SING N N 4 64A C20 C10 SING N N 5 64A C20 C7 SING N N 6 64A C22 N21 SING N N 7 64A C22 N6 SING N N 8 64A C10 O11 SING N N 9 64A C10 C9 SING N N 10 64A C7 N6 SING N N 11 64A C7 C8 SING N N 12 64A N21 C2 SING N N 13 64A N6 C5 SING N N 14 64A O11 C12 SING N N 15 64A C12 C13 SING N N 16 64A C9 C8 SING N N 17 64A C2 O1 DOUB N N 18 64A C2 C3 SING N N 19 64A C5 C3 DOUB N N 20 64A C3 C4 SING N N 21 64A C13 O15 DOUB N N 22 64A C13 O14 SING N N 23 64A C4 H1 SING N N 24 64A C4 H2 SING N N 25 64A C4 H3 SING N N 26 64A C5 H4 SING N N 27 64A C12 H5 SING N N 28 64A C10 H6 SING N N 29 64A N21 H7 SING N N 30 64A C7 H8 SING N N 31 64A C20 H9 SING N N 32 64A C20 H10 SING N N 33 64A C9 H11 SING N N 34 64A C9 H12 SING N N 35 64A C8 H13 SING N N 36 64A C8 H14 SING N N 37 64A O17 H15 SING N N 38 64A O14 H16 SING N N 39 # 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 64A SMILES ACDLabs 12.01 "C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2" 64A InChI InChI 1.03 "InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1" 64A InChIKey InChI 1.03 LBUPGXBDONMGHG-SFYZADRCSA-N 64A SMILES_CANONICAL CACTVS 3.385 "CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O" 64A SMILES CACTVS 3.385 "CC1=CN([CH]2CC[CH](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O" 64A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)OC(C(=O)O)C(=O)O" 64A SMILES "OpenEye OEToolkits" 2.0.4 "CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)O)C(=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 64A "SYSTEMATIC NAME" ACDLabs 12.01 "{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid" 64A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(1~{S},3~{R})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]cyclopentyl]oxypropanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 64A "Create component" 2016-01-24 RCSB 64A "Initial release" 2016-02-10 RCSB #