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 #