data_0YQ # _chem_comp.id 0YQ _chem_comp.name ;2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N5 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-14 _chem_comp.pdbx_modified_date 2012-11-23 _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 473.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0YQ _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 4H1Y _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 0YQ O33 O33 O 0 1 N N N 5.040 10.328 35.232 6.969 -2.259 0.805 O33 0YQ 1 0YQ C31 C31 C 0 1 N N N 4.981 9.812 36.370 7.067 -1.337 1.580 C31 0YQ 2 0YQ O32 O32 O 0 1 N N N 4.682 8.604 36.529 7.378 -1.571 2.865 O32 0YQ 3 0YQ C30 C30 C 0 1 N N N 5.272 10.652 37.604 6.847 0.075 1.103 C30 0YQ 4 0YQ N25 N25 N 0 1 N N N 5.232 12.101 37.375 6.640 0.074 -0.351 N25 0YQ 5 0YQ C26 C26 C 0 1 N N N 6.061 12.975 38.188 7.810 -0.476 -1.049 C26 0YQ 6 0YQ C27 C27 C 0 1 N N N 7.410 12.369 38.529 8.988 0.444 -0.856 C27 0YQ 7 0YQ O29 O29 O 0 1 N N N 8.222 12.235 37.584 8.866 1.453 -0.203 O29 0YQ 8 0YQ O28 O28 O 0 1 N N N 7.630 12.034 39.720 10.174 0.141 -1.408 O28 0YQ 9 0YQ C23 C23 C 0 1 N N N 4.307 12.693 36.396 5.420 -0.662 -0.709 C23 0YQ 10 0YQ C22 C22 C 0 1 N N N 4.771 13.882 35.559 4.214 0.192 -0.413 C22 0YQ 11 0YQ O24 O24 O 0 1 N N N 3.946 14.747 35.312 4.353 1.281 0.101 O24 0YQ 12 0YQ N21 N21 N 0 1 N N N 6.031 13.948 35.101 2.980 -0.255 -0.720 N21 0YQ 13 0YQ C20 C20 C 0 1 N N N 6.457 14.792 33.984 1.808 0.575 -0.433 C20 0YQ 14 0YQ C19 C19 C 0 1 N N N 7.360 15.957 34.392 0.541 -0.161 -0.876 C19 0YQ 15 0YQ N17 N17 N 0 1 N N N 8.559 15.556 35.122 -0.631 0.669 -0.589 N17 0YQ 16 0YQ C16 C16 C 0 1 N N N 8.684 15.461 36.469 -1.865 0.221 -0.896 C16 0YQ 17 0YQ O18 O18 O 0 1 N N N 7.806 15.757 37.265 -2.004 -0.868 -1.411 O18 0YQ 18 0YQ C12 C12 C 0 1 N N S 9.991 14.933 37.029 -3.071 1.075 -0.601 C12 0YQ 19 0YQ C11 C11 C 0 1 N N S 10.825 15.976 37.808 -3.235 1.266 0.923 C11 0YQ 20 0YQ O15 O15 O 0 1 N N N 10.757 15.840 39.238 -2.695 2.525 1.331 O15 0YQ 21 0YQ C10 C10 C 0 1 N N R 12.263 15.679 37.394 -4.764 1.236 1.143 C10 0YQ 22 0YQ O14 O14 O 0 1 N N N 12.878 14.719 38.284 -5.215 2.475 1.694 O14 0YQ 23 0YQ O13 O13 O 0 1 N N N 10.802 14.497 35.926 -4.278 0.402 -1.020 O13 0YQ 24 0YQ C9 C9 C 0 1 N N R 12.121 15.063 36.040 -5.343 1.031 -0.274 C9 0YQ 25 0YQ N5 N5 N 0 1 N N N 12.292 16.008 34.948 -6.516 0.155 -0.223 N5 0YQ 26 0YQ C6 C6 C 0 1 N N N 11.269 16.786 34.442 -7.735 0.630 -0.624 C6 0YQ 27 0YQ C1 C1 C 0 1 N N N 11.552 17.613 33.373 -8.816 -0.177 -0.578 C1 0YQ 28 0YQ C4 C4 C 0 1 N N N 13.572 16.071 34.388 -6.384 -1.111 0.212 C4 0YQ 29 0YQ O8 O8 O 0 1 N N N 14.467 15.356 34.917 -5.291 -1.515 0.560 O8 0YQ 30 0YQ N3 N3 N 0 1 N N N 13.844 16.866 33.342 -7.445 -1.938 0.269 N3 0YQ 31 0YQ C2 C2 C 0 1 N N N 12.842 17.640 32.822 -8.664 -1.506 -0.112 C2 0YQ 32 0YQ O7 O7 O 0 1 N N N 13.076 18.415 31.852 -9.625 -2.253 -0.062 O7 0YQ 33 0YQ H1 H1 H 0 1 N N N 4.525 8.202 35.683 7.514 -2.493 3.123 H1 0YQ 34 0YQ H2 H2 H 0 1 N N N 4.525 10.405 38.373 5.969 0.492 1.595 H2 0YQ 35 0YQ H3 H3 H 0 1 N N N 6.275 10.389 37.970 7.721 0.680 1.345 H3 0YQ 36 0YQ H5 H5 H 0 1 N N N 6.228 13.912 37.636 8.046 -1.459 -0.643 H5 0YQ 37 0YQ H6 H6 H 0 1 N N N 5.527 13.191 39.125 7.590 -0.565 -2.113 H6 0YQ 38 0YQ H7 H7 H 0 1 N N N 8.503 11.666 39.790 10.900 0.761 -1.256 H7 0YQ 39 0YQ H8 H8 H 0 1 N N N 3.416 13.019 36.952 5.441 -0.906 -1.771 H8 0YQ 40 0YQ H9 H9 H 0 1 N N N 4.028 11.894 35.693 5.366 -1.581 -0.125 H9 0YQ 41 0YQ H10 H10 H 0 1 N N N 6.723 13.384 35.552 2.869 -1.127 -1.132 H10 0YQ 42 0YQ H11 H11 H 0 1 N N N 5.559 15.204 33.500 1.757 0.773 0.637 H11 0YQ 43 0YQ H12 H12 H 0 1 N N N 7.006 14.164 33.266 1.888 1.517 -0.975 H12 0YQ 44 0YQ H13 H13 H 0 1 N N N 7.672 16.488 33.480 0.592 -0.360 -1.947 H13 0YQ 45 0YQ H14 H14 H 0 1 N N N 6.778 16.637 35.031 0.461 -1.104 -0.335 H14 0YQ 46 0YQ H15 H15 H 0 1 N N N 9.366 15.330 34.576 -0.520 1.540 -0.178 H15 0YQ 47 0YQ H16 H16 H 0 1 N N N 9.777 14.086 37.697 -2.982 2.042 -1.097 H16 0YQ 48 0YQ H17 H17 H 0 1 N N N 10.543 16.990 37.489 -2.753 0.452 1.464 H17 0YQ 49 0YQ H18 H18 H 0 1 N N N 11.291 16.511 39.646 -1.748 2.621 1.160 H18 0YQ 50 0YQ H19 H19 H 0 1 N N N 12.846 16.610 37.340 -5.040 0.407 1.795 H19 0YQ 51 0YQ H20 H20 H 0 1 N N N 12.972 15.103 39.148 -4.834 2.684 2.558 H20 0YQ 52 0YQ H21 H21 H 0 1 N N N 12.868 14.262 35.941 -5.604 1.990 -0.720 H21 0YQ 53 0YQ H22 H22 H 0 1 N N N 10.278 16.749 34.869 -7.832 1.647 -0.976 H22 0YQ 54 0YQ H23 H23 H 0 1 N N N 10.777 18.242 32.959 -9.784 0.185 -0.891 H23 0YQ 55 0YQ H24 H24 H 0 1 N N N 14.763 16.893 32.949 -7.332 -2.848 0.585 H24 0YQ 56 # 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 0YQ O7 C2 DOUB N N 1 0YQ C2 N3 SING N N 2 0YQ C2 C1 SING N N 3 0YQ N3 C4 SING N N 4 0YQ C1 C6 DOUB N N 5 0YQ C20 C19 SING N N 6 0YQ C20 N21 SING N N 7 0YQ C4 O8 DOUB N N 8 0YQ C4 N5 SING N N 9 0YQ C19 N17 SING N N 10 0YQ C6 N5 SING N N 11 0YQ N5 C9 SING N N 12 0YQ N21 C22 SING N N 13 0YQ N17 C16 SING N N 14 0YQ O33 C31 DOUB N N 15 0YQ O24 C22 DOUB N N 16 0YQ C22 C23 SING N N 17 0YQ O13 C9 SING N N 18 0YQ O13 C12 SING N N 19 0YQ C9 C10 SING N N 20 0YQ C31 O32 SING N N 21 0YQ C31 C30 SING N N 22 0YQ C23 N25 SING N N 23 0YQ C16 C12 SING N N 24 0YQ C16 O18 DOUB N N 25 0YQ C12 C11 SING N N 26 0YQ N25 C30 SING N N 27 0YQ N25 C26 SING N N 28 0YQ C10 C11 SING N N 29 0YQ C10 O14 SING N N 30 0YQ O29 C27 DOUB N N 31 0YQ C11 O15 SING N N 32 0YQ C26 C27 SING N N 33 0YQ C27 O28 SING N N 34 0YQ O32 H1 SING N N 35 0YQ C30 H2 SING N N 36 0YQ C30 H3 SING N N 37 0YQ C26 H5 SING N N 38 0YQ C26 H6 SING N N 39 0YQ O28 H7 SING N N 40 0YQ C23 H8 SING N N 41 0YQ C23 H9 SING N N 42 0YQ N21 H10 SING N N 43 0YQ C20 H11 SING N N 44 0YQ C20 H12 SING N N 45 0YQ C19 H13 SING N N 46 0YQ C19 H14 SING N N 47 0YQ N17 H15 SING N N 48 0YQ C12 H16 SING N N 49 0YQ C11 H17 SING N N 50 0YQ O15 H18 SING N N 51 0YQ C10 H19 SING N N 52 0YQ O14 H20 SING N N 53 0YQ C9 H21 SING N N 54 0YQ C6 H22 SING N N 55 0YQ C1 H23 SING N N 56 0YQ N3 H24 SING N N 57 # 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 0YQ SMILES ACDLabs 12.01 "O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)C2OC(N1C(=O)NC(=O)C=C1)C(O)C2O" 0YQ InChI InChI 1.03 "InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1" 0YQ InChIKey InChI 1.03 YIXIGZCQDCRABL-KNCOVGOOSA-N 0YQ SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O" 0YQ SMILES CACTVS 3.370 "O[CH]1[CH](O)[CH](O[CH]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O" 0YQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O)O" 0YQ SMILES "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)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 0YQ "SYSTEMATIC NAME" ACDLabs 12.01 ;2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name) ; 0YQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[2-[2-[[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]carbonylamino]ethylamino]-2-oxidanylidene-ethyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic 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 0YQ "Create component" 2012-09-14 RCSB 0YQ "Initial release" 2012-11-23 RCSB #