data_94T
# 
_chem_comp.id                                    94T 
_chem_comp.name                                  "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 N2 O12 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-18 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        446.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     94T 
_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        5NPR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
94T C2    C1  C 0 1 N N N -21.621 -0.578  20.919 -4.783 1.674  0.818  C2    94T 1  
94T C4    C2  C 0 1 N N N -23.569 0.412   21.938 -4.906 3.184  -0.961 C4    94T 2  
94T C5    C3  C 0 1 N N N -24.033 -0.856  22.246 -4.049 2.348  -1.716 C5    94T 3  
94T C6    C4  C 0 1 N N N -23.274 -1.943  21.881 -3.594 1.203  -1.163 C6    94T 4  
94T N1    N1  N 0 1 N N N -22.077 -1.814  21.223 -3.968 0.871  0.111  N1    94T 5  
94T O2    O1  O 0 1 N N N -20.544 -0.404  20.361 -5.098 1.362  1.950  O2    94T 6  
94T N3    N2  N 0 1 N N N -22.359 0.541   21.257 -5.251 2.821  0.291  N3    94T 7  
94T O4    O2  O 0 1 N N N -24.224 1.421   22.256 -5.329 4.222  -1.439 O4    94T 8  
94T "C1'" C5  C 0 1 N N R -21.293 -3.023  20.802 -3.475 -0.371 0.711  "C1'" 94T 9  
94T "O4'" O3  O 0 1 N N N -22.179 -3.660  19.850 -2.045 -0.484 0.545  "O4'" 94T 10 
94T "C2'" C6  C 0 1 N N R -21.055 -4.073  21.855 -4.025 -1.603 -0.053 "C2'" 94T 11 
94T "O2'" O4  O 0 1 N N N -19.889 -3.753  22.624 -5.307 -1.984 0.451  "O2'" 94T 12 
94T "C3'" C7  C 0 1 N N S -20.816 -5.275  20.981 -2.963 -2.683 0.265  "C3'" 94T 13 
94T "O3'" O5  O 0 1 N N N -19.438 -5.339  20.498 -3.401 -3.514 1.341  "O3'" 94T 14 
94T "C4'" C8  C 0 1 N N R -21.808 -5.054  19.816 -1.715 -1.877 0.675  "C4'" 94T 15 
94T "C5'" C9  C 0 1 N N N -23.132 -5.778  20.006 -0.545 -2.223 -0.247 "C5'" 94T 16 
94T "O5'" O6  O 0 1 N N N -23.102 -7.007  19.311 0.632  -1.548 0.202  "O5'" 94T 17 
94T PCS   P1  P 0 1 N N N -24.064 -8.227  19.639 2.056  -1.683 -0.536 PCS   94T 18 
94T OCT   O7  O 0 1 N N N -25.435 -7.723  19.792 2.582  -3.200 -0.414 OCT   94T 19 
94T OCU   O8  O 0 1 N N N -23.797 -9.346  18.713 1.907  -1.326 -1.965 OCU   94T 20 
94T OCV   O9  O 0 1 N N N -23.477 -8.485  21.161 3.116  -0.690 0.157  OCV   94T 21 
94T PCW   P2  P 0 1 N N N -23.498 -9.796  22.040 4.517  -0.047 -0.308 PCW   94T 22 
94T OCX   O10 O 0 1 N N N -23.695 -9.335  23.426 5.669  -1.171 -0.250 OCX   94T 23 
94T OCY   O11 O 0 1 N N N -24.463 -10.722 21.439 4.392  0.459  -1.693 OCY   94T 24 
94T OCZ   O12 O 0 1 N N N -22.039 -10.234 21.825 4.904  1.168  0.675  OCZ   94T 25 
94T CBF   C10 C 0 1 N N N -21.584 -11.399 21.216 6.040  2.009  0.464  CBF   94T 26 
94T CBG   C11 C 0 1 N N N -21.696 -11.190 19.737 6.113  3.056  1.577  CBG   94T 27 
94T CBH   C12 C 0 1 N N N -21.294 -12.465 19.011 7.329  3.956  1.351  CBH   94T 28 
94T H1    H1  H 0 1 N N N -24.972 -0.988  22.763 -3.762 2.622  -2.720 H1    94T 29 
94T H2    H2  H 0 1 N N N -23.633 -2.933  22.121 -2.939 0.552  -1.723 H2    94T 30 
94T H3    H3  H 0 1 N N N -22.023 1.450   21.011 -5.838 3.389  0.814  H3    94T 31 
94T H4    H4  H 0 1 N N N -20.344 -2.725  20.331 -3.746 -0.421 1.765  H4    94T 32 
94T H5    H5  H 0 1 N N N -21.946 -4.211  22.486 -4.073 -1.406 -1.124 H5    94T 33 
94T H6    H6  H 0 1 N N N -19.751 -4.422  23.284 -5.693 -2.750 0.004  H6    94T 34 
94T H7    H7  H 0 1 N N N -21.082 -6.195  21.522 -2.754 -3.285 -0.620 H7    94T 35 
94T H8    H8  H 0 1 N N N -18.851 -5.475  21.232 -4.216 -4.001 1.156  H8    94T 36 
94T H9    H9  H 0 1 N N N -21.344 -5.333  18.858 -1.451 -2.100 1.709  H9    94T 37 
94T H10   H10 H 0 1 N N N -23.950 -5.155  19.614 -0.375 -3.300 -0.230 H10   94T 38 
94T H11   H11 H 0 1 N N N -23.296 -5.967  21.077 -0.779 -1.909 -1.264 H11   94T 39 
94T H12   H12 H 0 1 N N N -26.020 -8.220  19.232 2.702  -3.502 0.496  H12   94T 40 
94T H13   H13 H 0 1 N N N -24.484 -9.727  23.782 5.806  -1.548 0.629  H13   94T 41 
94T H14   H14 H 0 1 N N N -22.203 -12.254 21.525 6.946  1.403  0.474  H14   94T 42 
94T H15   H15 H 0 1 N N N -20.536 -11.586 21.493 5.947  2.509  -0.500 H15   94T 43 
94T H16   H16 H 0 1 N N N -21.030 -10.369 19.432 5.206  3.661  1.567  H16   94T 44 
94T H17   H17 H 0 1 N N N -22.735 -10.934 19.481 6.205  2.555  2.541  H17   94T 45 
94T H18   H18 H 0 1 N N N -21.377 -12.311 17.925 7.382  4.702  2.144  H18   94T 46 
94T H19   H19 H 0 1 N N N -20.255 -12.721 19.267 8.236  3.351  1.361  H19   94T 47 
94T H20   H20 H 0 1 N N N -21.959 -13.286 19.316 7.237  4.456  0.387  H20   94T 48 
# 
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 
94T OCU   PCS   DOUB N N 1  
94T CBH   CBG   SING N N 2  
94T "O5'" PCS   SING N N 3  
94T "O5'" "C5'" SING N N 4  
94T PCS   OCT   SING N N 5  
94T PCS   OCV   SING N N 6  
94T CBG   CBF   SING N N 7  
94T "C4'" "O4'" SING N N 8  
94T "C4'" "C5'" SING N N 9  
94T "C4'" "C3'" SING N N 10 
94T "O4'" "C1'" SING N N 11 
94T O2    C2    DOUB N N 12 
94T "O3'" "C3'" SING N N 13 
94T "C1'" N1    SING N N 14 
94T "C1'" "C2'" SING N N 15 
94T C2    N1    SING N N 16 
94T C2    N3    SING N N 17 
94T "C3'" "C2'" SING N N 18 
94T OCV   PCW   SING N N 19 
94T CBF   OCZ   SING N N 20 
94T N1    C6    SING N N 21 
94T N3    C4    SING N N 22 
94T OCY   PCW   DOUB N N 23 
94T OCZ   PCW   SING N N 24 
94T "C2'" "O2'" SING N N 25 
94T C6    C5    DOUB N N 26 
94T C4    C5    SING N N 27 
94T C4    O4    DOUB N N 28 
94T PCW   OCX   SING N N 29 
94T C5    H1    SING N N 30 
94T C6    H2    SING N N 31 
94T N3    H3    SING N N 32 
94T "C1'" H4    SING N N 33 
94T "C2'" H5    SING N N 34 
94T "O2'" H6    SING N N 35 
94T "C3'" H7    SING N N 36 
94T "O3'" H8    SING N N 37 
94T "C4'" H9    SING N N 38 
94T "C5'" H10   SING N N 39 
94T "C5'" H11   SING N N 40 
94T OCT   H12   SING N N 41 
94T OCX   H13   SING N N 42 
94T CBF   H14   SING N N 43 
94T CBF   H15   SING N N 44 
94T CBG   H16   SING N N 45 
94T CBG   H17   SING N N 46 
94T CBH   H18   SING N N 47 
94T CBH   H19   SING N N 48 
94T CBH   H20   SING N N 49 
# 
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 
94T InChI            InChI                1.03  "InChI=1S/C12H20N2O12P2/c1-2-5-23-27(19,20)26-28(21,22)24-6-7-9(16)10(17)11(25-7)14-4-3-8(15)13-12(14)18/h3-4,7,9-11,16-17H,2,5-6H2,1H3,(H,19,20)(H,21,22)(H,13,15,18)/t7-,9-,10-,11-/m1/s1" 
94T InChIKey         InChI                1.03  INDMXLOHISKOMT-QCNRFFRDSA-N                                                                                                                                                                  
94T SMILES_CANONICAL CACTVS               3.385 "CCCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O"                                                                                                                   
94T SMILES           CACTVS               3.385 "CCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O"                                                                                                                        
94T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O"                                                                                                                    
94T SMILES           "OpenEye OEToolkits" 2.0.6 "CCCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=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 
94T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
94T "Create component" 2017-04-18 EBI  
94T "Initial release"  2018-05-16 RCSB 
# 
