data_TFT # _chem_comp.id TFT _chem_comp.name "(L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H13 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id DT _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 308.182 _chem_comp.one_letter_code T _chem_comp.three_letter_code TFT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1N1O _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 TFT P P P 0 1 N N N 14.501 29.399 6.280 -1.112 1.678 -2.264 P TFT 1 TFT OP1 O1P O 0 1 N N N 13.435 30.338 5.822 0.180 0.924 -2.389 OP1 TFT 2 TFT OP2 O2P O 0 1 N N N 15.845 29.830 6.772 -1.356 2.822 -3.380 OP2 TFT 3 TFT O3T O3T O 0 1 N N N 13.970 28.442 7.527 -1.316 2.457 -0.862 O3T TFT 4 TFT N1 N1 N 0 1 N N N 13.540 25.153 8.991 0.021 2.394 3.594 N1 TFT 5 TFT C6 C6 C 0 1 N N N 14.829 25.631 8.861 1.338 2.690 3.306 C6 TFT 6 TFT C2 C2 C 0 1 N N N 13.316 23.867 9.430 -0.576 2.786 4.800 C2 TFT 7 TFT O2 O2 O 0 1 N N N 12.208 23.368 9.523 -1.745 2.549 5.110 O2 TFT 8 TFT N3 N3 N 0 1 N N N 14.423 23.135 9.778 0.273 3.489 5.662 N3 TFT 9 TFT C4 C4 C 0 1 N N N 15.722 23.583 9.643 1.601 3.820 5.439 C4 TFT 10 TFT O4 O4 O 0 1 N N N 16.618 22.838 10.016 2.290 4.441 6.243 O4 TFT 11 TFT C5 C5 C 0 1 N N N 15.943 24.948 9.192 2.147 3.363 4.133 C5 TFT 12 TFT C5M C5M C 0 1 N N N 17.333 25.498 9.064 3.573 3.682 3.818 C5M TFT 13 TFT C2T C2T C 0 1 N N R 12.229 27.445 8.881 -1.350 2.574 1.564 C2T TFT 14 TFT C4T C4T C 0 1 N N N 12.157 27.149 6.531 -0.007 0.967 0.511 C4T TFT 15 TFT O4T O4T O 0 1 N N N 12.677 25.929 7.110 0.152 0.768 1.921 O4T TFT 16 TFT C1T C1T C 0 1 N N R 12.416 25.972 8.535 -0.731 1.665 2.612 C1T TFT 17 TFT C3T C3T C 0 1 N N S 12.577 28.151 7.566 -1.317 1.700 0.331 C3T TFT 18 TFT O2T O2T O 0 1 N N N 10.829 27.622 9.064 -2.675 2.925 1.922 O2T TFT 19 TFT OP3 O3P O 0 1 N Y N ? ? ? -2.446 0.770 -2.364 OP3 TFT 20 TFT HOP2 2HOP H 0 0 N N N 16.523 29.232 7.063 -1.219 2.599 -4.326 HOP2 TFT 21 TFT H6 H6 H 0 1 N N N 14.982 26.646 8.457 1.697 2.338 2.344 H6 TFT 22 TFT H3 H3 H 0 1 N N N 14.271 22.201 10.160 -0.128 3.789 6.547 H3 TFT 23 TFT H71 1H5M H 0 1 N N N 18.254 24.933 9.337 3.703 4.761 3.756 H71 TFT 24 TFT H72 2H5M H 0 1 N N N 17.456 25.833 8.007 3.850 3.230 2.866 H72 TFT 25 TFT H73 3H5M H 0 1 N N N 17.358 26.458 9.629 4.220 3.284 4.599 H73 TFT 26 TFT H2TC CH2T H 0 0 N N N 12.813 27.796 9.762 -0.780 3.499 1.415 H2TC TFT 27 TFT H4T1 1H4T H 0 0 N N N 12.488 27.366 5.488 0.000 0.000 -0.000 H4T1 TFT 28 TFT H4T2 2H4T H 0 0 N N N 11.069 27.139 6.284 0.846 1.548 0.142 H4T2 TFT 29 TFT H1TC CH1T H 0 0 N N N 11.505 25.556 9.025 -1.478 1.072 3.150 H1TC TFT 30 TFT H3TC CH3T H 0 0 N N N 12.074 29.135 7.415 -2.168 1.010 0.310 H3TC TFT 31 TFT H2T H2T H 0 1 N N N 10.712 28.539 9.279 -2.937 3.651 1.334 H2T TFT 32 TFT HOP3 3HOP H 0 0 N N N 0.678 -0.597 0.291 -2.524 0.121 -3.096 HOP3 TFT 33 # 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 TFT P OP1 DOUB N N 1 TFT P OP2 SING N N 2 TFT P O3T SING N N 3 TFT P OP3 SING N N 4 TFT OP2 HOP2 SING N N 5 TFT O3T C3T SING N N 6 TFT N1 C6 SING N N 7 TFT N1 C2 SING N N 8 TFT N1 C1T SING N N 9 TFT C6 C5 DOUB N N 10 TFT C6 H6 SING N N 11 TFT C2 O2 DOUB N N 12 TFT C2 N3 SING N N 13 TFT N3 C4 SING N N 14 TFT N3 H3 SING N N 15 TFT C4 O4 DOUB N N 16 TFT C4 C5 SING N N 17 TFT C5 C5M SING N N 18 TFT C5M H71 SING N N 19 TFT C5M H72 SING N N 20 TFT C5M H73 SING N N 21 TFT C2T C1T SING N N 22 TFT C2T C3T SING N N 23 TFT C2T O2T SING N N 24 TFT C2T H2TC SING N N 25 TFT C4T O4T SING N N 26 TFT C4T C3T SING N N 27 TFT C4T H4T1 SING N N 28 TFT C4T H4T2 SING N N 29 TFT O4T C1T SING N N 30 TFT C1T H1TC SING N N 31 TFT C3T H3TC SING N N 32 TFT O2T H2T SING N N 33 TFT OP3 HOP3 SING N N 34 # 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 TFT SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2OCC(OP(=O)(O)O)C2O" TFT SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@@H]2OC[C@H](O[P](O)(O)=O)[C@H]2O)C(=O)NC1=O" TFT SMILES CACTVS 3.341 "CC1=CN([CH]2OC[CH](O[P](O)(O)=O)[CH]2O)C(=O)NC1=O" TFT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H](CO2)OP(=O)(O)O)O" TFT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C(C(CO2)OP(=O)(O)O)O" TFT InChI InChI 1.03 "InChI=1S/C9H13N2O8P/c1-4-2-11(9(14)10-7(4)13)8-6(12)5(3-18-8)19-20(15,16)17/h2,5-6,8,12H,3H2,1H3,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" TFT InChIKey InChI 1.03 DXLJIGGNYCUWOF-SHYZEUOFSA-N # 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 TFT "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl dihydrogen phosphate" TFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl] dihydrogen 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 TFT "Create component" 2002-11-06 RCSB TFT "Modify descriptor" 2011-06-04 RCSB #