data_T49 # _chem_comp.id T49 _chem_comp.name ;S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H15 N2 O7 P S" _chem_comp.mon_nstd_parent_comp_id DT _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1996-06-20 _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 338.274 _chem_comp.one_letter_code T _chem_comp.three_letter_code T49 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 233D _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 T49 O3P O3P O 0 1 N Y N 8.573 13.161 11.031 1.901 0.879 -3.901 O3P T49 1 T49 P P P 0 1 N N N 7.890 14.267 11.763 0.885 -0.041 -4.460 P T49 2 T49 O1P O1P O 0 1 N N N 6.501 14.107 12.289 1.609 -1.137 -5.391 O1P T49 3 T49 O2P O2P O 0 1 N N N 8.824 14.886 12.920 -0.171 0.795 -5.339 O2P T49 4 T49 "O5'" O5* O 0 1 N N N 7.911 15.504 10.775 0.114 -0.783 -3.257 "O5'" T49 5 T49 "C5'" C5* C 0 1 N N N 6.986 16.627 10.847 -0.503 0.237 -2.471 "C5'" T49 6 T49 "C4'" C4* C 0 1 N N R 7.380 17.754 9.925 -1.257 -0.403 -1.304 "C4'" T49 7 T49 "C3'" C3* C 0 1 N N S 7.229 17.239 8.507 -1.948 0.669 -0.418 "C3'" T49 8 T49 "O3'" O3* O 0 1 N N N 6.645 18.272 7.807 -3.197 1.035 -1.008 "O3'" T49 9 T49 "C2'" C2* C 0 1 N N N 8.525 16.803 7.879 -2.195 0.118 0.985 "C2'" T49 10 T49 "C1'" C1* C 0 1 N N R 9.590 17.630 8.534 -1.143 -0.914 1.434 "C1'" T49 11 T49 N1 N1 N 0 1 N N N 10.959 17.649 8.172 -0.351 -0.393 2.551 N1 T49 12 T49 C2 C2 C 0 1 N N N 11.572 18.832 7.860 0.328 0.757 2.406 C2 T49 13 T49 O2 O2 O 0 1 N N N 10.963 19.896 7.873 0.278 1.354 1.348 O2 T49 14 T49 N3 N3 N 0 1 N N N 12.935 18.778 7.625 1.063 1.258 3.416 N3 T49 15 T49 C4 C4 C 0 1 N N N 13.688 17.662 7.690 1.125 0.611 4.598 C4 T49 16 T49 O4 O4 O 0 1 N N N 14.915 17.811 7.544 1.790 1.064 5.512 O4 T49 17 T49 C5 C5 C 0 1 N N N 12.954 16.437 7.999 0.418 -0.604 4.762 C5 T49 18 T49 C5M C5M C 0 1 N N N 13.605 15.097 8.040 0.475 -1.349 6.070 C5M T49 19 T49 C6 C6 C 0 1 N N N 11.647 16.494 8.224 -0.311 -1.083 3.732 C6 T49 20 T49 S S S 0 1 N N N 9.126 18.296 10.170 -0.092 -1.129 -0.062 S T49 21 T49 H1P H1P H 0 1 N N N 6.066 14.811 12.755 2.058 -0.652 -6.097 H1P T49 22 T49 H2P H2P H 0 1 N N N 8.389 15.590 13.386 -0.813 0.160 -5.684 H2P T49 23 T49 "H5'1" 1H5* H 0 0 N N N 6.871 16.987 11.896 -1.202 0.799 -3.090 "H5'1" T49 24 T49 "H5'2" 2H5* H 0 0 N N N 5.938 16.298 10.656 0.261 0.910 -2.083 "H5'2" T49 25 T49 "H4'" H4* H 0 1 N N N 6.695 18.620 10.082 -1.971 -1.147 -1.657 "H4'" T49 26 T49 "H3'" H3* H 0 1 N N N 6.528 16.372 8.515 -1.309 1.549 -0.352 "H3'" T49 27 T49 HA HA H 0 1 N Y N 6.550 17.949 6.918 -3.578 1.727 -0.450 HA T49 28 T49 "H2'1" 1H2* H 0 0 N N N 8.528 16.870 6.766 -3.178 -0.351 1.008 "H2'1" T49 29 T49 "H2'2" 2H2* H 0 0 N N N 8.707 15.705 7.946 -2.193 0.948 1.692 "H2'2" T49 30 T49 "H1'" H1* H 0 1 N N N 9.335 18.563 7.979 -1.620 -1.855 1.707 "H1'" T49 31 T49 H3 H3 H 0 1 N N N 13.406 19.650 7.384 1.548 2.090 3.295 H3 T49 32 T49 H5M1 1H5M H 0 0 N N N 14.703 15.049 7.851 1.110 -0.806 6.770 H5M1 T49 33 T49 H5M2 2H5M H 0 0 N N N 13.080 14.411 7.334 -0.529 -1.435 6.483 H5M2 T49 34 T49 H5M3 3H5M H 0 0 N N N 13.378 14.608 9.016 0.885 -2.345 5.904 H5M3 T49 35 T49 H6 H6 H 0 1 N N N 11.106 15.562 8.462 -0.859 -2.007 3.840 H6 T49 36 # 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 T49 O3P P DOUB N N 1 T49 P O1P SING N N 2 T49 P O2P SING N N 3 T49 P "O5'" SING N N 4 T49 O1P H1P SING N N 5 T49 O2P H2P SING N N 6 T49 "O5'" "C5'" SING N N 7 T49 "C5'" "C4'" SING N N 8 T49 "C5'" "H5'1" SING N N 9 T49 "C5'" "H5'2" SING N N 10 T49 "C4'" "C3'" SING N N 11 T49 "C4'" S SING N N 12 T49 "C4'" "H4'" SING N N 13 T49 "C3'" "O3'" SING N N 14 T49 "C3'" "C2'" SING N N 15 T49 "C3'" "H3'" SING N N 16 T49 "O3'" HA SING N N 17 T49 "C2'" "C1'" SING N N 18 T49 "C2'" "H2'1" SING N N 19 T49 "C2'" "H2'2" SING N N 20 T49 "C1'" N1 SING N N 21 T49 "C1'" S SING N N 22 T49 "C1'" "H1'" SING N N 23 T49 N1 C2 SING N N 24 T49 N1 C6 SING N N 25 T49 C2 O2 DOUB N N 26 T49 C2 N3 SING N N 27 T49 N3 C4 SING N N 28 T49 N3 H3 SING N N 29 T49 C4 O4 DOUB N N 30 T49 C4 C5 SING N N 31 T49 C5 C5M SING N N 32 T49 C5 C6 DOUB N N 33 T49 C5M H5M1 SING N N 34 T49 C5M H5M2 SING N N 35 T49 C5M H5M3 SING N N 36 T49 C6 H6 SING N N 37 # 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 T49 SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2SC(C(O)C2)COP(=O)(O)O" T49 SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S2)C(=O)NC1=O" T49 SMILES CACTVS 3.341 "CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)S2)C(=O)NC1=O" T49 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)COP(=O)(O)O)O" T49 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(S2)COP(=O)(O)O)O" T49 InChI InChI 1.03 "InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(21-8)4-19-20(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1" T49 InChIKey InChI 1.03 VXWYIYUPUKWYJB-XLPZGREQSA-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 T49 "SYSTEMATIC NAME" ACDLabs 10.04 ;4'-thiothymidine 5'-(dihydrogen phosphate) ; T49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)thiolan-2-yl]methyl 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 T49 "Create component" 1996-06-20 PDBJ T49 "Modify descriptor" 2011-06-04 RCSB #