data_O7E
# 
_chem_comp.id                                    O7E 
_chem_comp.name                                  
;6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N2 O11 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-31 
_chem_comp.pdbx_modified_date                    2013-11-29 
_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                        396.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O7E 
_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        3WK1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
O7E O3P   O3P   O 0 1 N N N 18.899 33.524 37.431 -5.837 0.278  -0.112 O3P   O7E 1  
O7E P     P     P 0 1 N N N 19.013 34.650 38.403 -4.813 0.062  0.935  P     O7E 2  
O7E O1P   O1P   O 0 1 N N N 17.728 34.847 39.136 -5.136 0.999  2.204  O1P   O7E 3  
O7E O2P   O2P   O 0 1 N N N 20.204 34.507 39.314 -4.828 -1.482 1.389  O2P   O7E 4  
O7E "O5'" "O5'" O 0 1 N N N 19.385 35.977 37.551 -3.361 0.435  0.349  "O5'" O7E 5  
O7E "C5'" "C5'" C 0 1 N N N 18.310 36.735 36.933 -2.829 -0.148 -0.843 "C5'" O7E 6  
O7E "C4'" "C4'" C 0 1 N N R 19.063 37.896 36.282 -1.436 0.425  -1.113 "C4'" O7E 7  
O7E "O4'" "O4'" O 0 1 N N N 18.141 38.607 35.420 -0.496 -0.054 -0.126 "O4'" O7E 8  
O7E "C3'" "C3'" C 0 1 N N S 19.566 38.916 37.266 -0.892 -0.097 -2.462 "C3'" O7E 9  
O7E "O3'" "O3'" O 0 1 N N N 20.676 39.611 36.664 -1.095 0.873  -3.491 "O3'" O7E 10 
O7E "C2'" "C2'" C 0 1 N N R 18.384 39.866 37.354 0.617  -0.305 -2.203 "C2'" O7E 11 
O7E "O2'" "O2'" O 0 1 N N N 18.849 41.144 37.758 1.392  0.530  -3.065 "O2'" O7E 12 
O7E "C1'" "C1'" C 0 1 N N R 17.884 39.918 35.914 0.806  0.115  -0.729 "C1'" O7E 13 
O7E N1    N1    N 0 1 N N N 16.425 40.198 35.814 1.788  -0.753 -0.073 N1    O7E 14 
O7E C2    C2    C 0 1 N N N 15.502 39.504 36.486 1.520  -2.062 0.069  C2    O7E 15 
O7E O2    O2    O 0 1 N N N 15.825 38.554 37.207 0.465  -2.499 -0.350 O2    O7E 16 
O7E N3    N3    N 0 1 N N N 14.197 39.834 36.408 2.386  -2.901 0.662  N3    O7E 17 
O7E C4    C4    C 0 1 N N N 13.750 40.845 35.657 3.563  -2.445 1.138  C4    O7E 18 
O7E O4    O4    O 0 1 N N N 12.509 41.071 35.650 4.350  -3.202 1.675  O4    O7E 19 
O7E C5    C5    C 0 1 N N N 14.653 41.597 34.926 3.879  -1.018 0.994  C5    O7E 20 
O7E C6    C6    C 0 1 N N N 15.981 41.226 35.028 2.972  -0.214 0.381  C6    O7E 21 
O7E C7    C7    C 0 1 N N N 16.873 41.827 34.056 3.247  1.233  0.214  C7    O7E 22 
O7E O71   O71   O 0 1 N N N 17.481 41.114 33.270 3.738  1.642  -0.818 O71   O7E 23 
O7E O72   O72   O 0 1 N N N 16.953 43.283 34.146 2.953  2.094  1.207  O72   O7E 24 
O7E C8    C8    C 0 1 N N N 17.047 43.945 35.396 3.250  3.496  0.974  C8    O7E 25 
O7E C9    C9    C 0 1 N N N 16.319 45.270 35.334 2.849  4.313  2.204  C9    O7E 26 
O7E H1    H1    H 0 1 N N N 17.090 34.211 38.834 -5.998 0.829  2.609  H1    O7E 27 
O7E H2    H2    H 0 1 N N N 20.674 33.710 39.099 -4.180 -1.696 2.075  H2    O7E 28 
O7E H3    H3    H 0 1 N N N 17.594 37.097 37.685 -2.760 -1.229 -0.718 H3    O7E 29 
O7E H4    H4    H 0 1 N N N 17.779 36.133 36.181 -3.485 0.080  -1.683 H4    O7E 30 
O7E H5    H5    H 0 1 N N N 19.906 37.500 35.697 -1.468 1.514  -1.112 H5    O7E 31 
O7E H6    H6    H 0 1 N N N 19.810 38.469 38.241 -1.369 -1.041 -2.726 H6    O7E 32 
O7E H7    H7    H 0 1 N N N 21.009 40.262 37.271 -0.772 0.597  -4.360 H7    O7E 33 
O7E H8    H8    H 0 1 N N N 17.608 39.468 38.025 0.887  -1.352 -2.342 H8    O7E 34 
O7E H9    H9    H 0 1 N N N 19.158 41.100 38.655 1.265  0.349  -4.007 H9    O7E 35 
O7E H10   H10   H 0 1 N N N 18.454 40.672 35.351 1.120  1.157  -0.669 H10   O7E 36 
O7E H11   H11   H 0 1 N N N 13.536 39.300 36.934 2.164  -3.841 0.749  H11   O7E 37 
O7E H12   H12   H 0 1 N N N 14.338 42.427 34.311 4.814  -0.619 1.360  H12   O7E 38 
O7E H13   H13   H 0 1 N N N 16.594 43.316 36.177 4.317  3.616  0.790  H13   O7E 39 
O7E H14   H14   H 0 1 N N N 18.106 44.122 35.636 2.690  3.847  0.107  H14   O7E 40 
O7E H15   H15   H 0 1 N N N 16.396 45.777 36.307 3.072  5.366  2.029  H15   O7E 41 
O7E H16   H16   H 0 1 N N N 16.772 45.901 34.555 1.782  4.194  2.388  H16   O7E 42 
O7E H17   H17   H 0 1 N N N 15.260 45.095 35.095 3.409  3.963  3.071  H17   O7E 43 
# 
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 
O7E O71   C7    DOUB N N 1  
O7E C7    O72   SING N N 2  
O7E C7    C6    SING N N 3  
O7E O72   C8    SING N N 4  
O7E C5    C6    DOUB N N 5  
O7E C5    C4    SING N N 6  
O7E C6    N1    SING N N 7  
O7E C9    C8    SING N N 8  
O7E "O4'" "C1'" SING N N 9  
O7E "O4'" "C4'" SING N N 10 
O7E O4    C4    DOUB N N 11 
O7E C4    N3    SING N N 12 
O7E N1    "C1'" SING N N 13 
O7E N1    C2    SING N N 14 
O7E "C1'" "C2'" SING N N 15 
O7E "C4'" "C5'" SING N N 16 
O7E "C4'" "C3'" SING N N 17 
O7E N3    C2    SING N N 18 
O7E C2    O2    DOUB N N 19 
O7E "O3'" "C3'" SING N N 20 
O7E "C5'" "O5'" SING N N 21 
O7E "C3'" "C2'" SING N N 22 
O7E "C2'" "O2'" SING N N 23 
O7E O3P   P     DOUB N N 24 
O7E "O5'" P     SING N N 25 
O7E P     O1P   SING N N 26 
O7E P     O2P   SING N N 27 
O7E O1P   H1    SING N N 28 
O7E O2P   H2    SING N N 29 
O7E "C5'" H3    SING N N 30 
O7E "C5'" H4    SING N N 31 
O7E "C4'" H5    SING N N 32 
O7E "C3'" H6    SING N N 33 
O7E "O3'" H7    SING N N 34 
O7E "C2'" H8    SING N N 35 
O7E "O2'" H9    SING N N 36 
O7E "C1'" H10   SING N N 37 
O7E N3    H11   SING N N 38 
O7E C5    H12   SING N N 39 
O7E C8    H13   SING N N 40 
O7E C8    H14   SING N N 41 
O7E C9    H15   SING N N 42 
O7E C9    H16   SING N N 43 
O7E C9    H17   SING N N 44 
# 
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 
O7E SMILES           ACDLabs              12.01 "O=C(OCC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O"                                                                                                                      
O7E InChI            InChI                1.03  "InChI=1S/C12H17N2O11P/c1-2-23-11(18)5-3-7(15)13-12(19)14(5)10-9(17)8(16)6(25-10)4-24-26(20,21)22/h3,6,8-10,16-17H,2,4H2,1H3,(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1" 
O7E InChIKey         InChI                1.03  DZWXMWNQARNSMH-PEBGCTIMSA-N                                                                                                                                                 
O7E SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O"                                                                                                     
O7E SMILES           CACTVS               3.385 "CCOC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O"                                                                                                           
O7E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                                                     
O7E SMILES           "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(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 
O7E "SYSTEMATIC NAME" ACDLabs              12.01 
;6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
;
O7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 3-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-bis(oxidanylidene)pyrimidine-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O7E "Create component" 2013-10-31 PDBJ 
O7E "Initial release"  2013-12-04 RCSB 
# 
