data_MFT # _chem_comp.id MFT _chem_comp.name ;3-methylthymidine 5'-(dihydrogen phosphate) ; _chem_comp.type "DNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H17 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-23 _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 336.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFT _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 3O1O _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 MFT P P P 0 1 N N N -0.018 0.056 -0.073 4.496 0.966 0.273 P MFT 1 MFT N1 N1 N 0 1 N N N 1.690 5.602 1.714 -2.063 -0.415 0.226 N1 MFT 2 MFT C2 C2 C 0 1 N N N 2.130 6.702 2.420 -3.117 -0.349 1.059 C2 MFT 3 MFT O2 O2 O 0 1 N N N 1.310 7.616 2.686 -3.114 -1.006 2.082 O2 MFT 4 MFT N3 N3 N 0 1 N N N 3.438 6.822 2.846 -4.175 0.434 0.776 N3 MFT 5 MFT C4 C4 C 0 1 N N N 4.325 5.807 2.577 -4.193 1.169 -0.354 C4 MFT 6 MFT O4 O4 O 0 1 N N N 5.506 5.850 3.005 -5.149 1.878 -0.611 O4 MFT 7 MFT C5 C5 C 0 1 N N N 3.940 4.685 1.811 -3.090 1.109 -1.240 C5 MFT 8 MFT C6 C6 C 0 1 N N N 2.600 4.632 1.392 -2.040 0.319 -0.929 C6 MFT 9 MFT "C1'" C1* C 0 1 N N R 0.291 5.452 1.310 -0.926 -1.277 0.561 C1* MFT 10 MFT O1P O1P O 0 1 N N N -0.693 -0.716 1.038 4.071 2.264 -0.580 O1P MFT 11 MFT "C2'" C2* C 0 1 N N N -0.058 6.206 0.003 -0.802 -2.407 -0.479 C2* MFT 12 MFT C21 C21 C 0 1 N N N 3.875 7.984 3.605 -5.310 0.488 1.700 C21 MFT 13 MFT O2P O2P O 0 1 N N N -0.465 -0.511 -1.400 5.104 1.430 1.689 O2P MFT 14 MFT "C3'" C3* C 0 1 N N S -0.084 5.090 -1.050 0.621 -2.229 -1.064 C3* MFT 15 MFT "O3'" O3* O 0 1 N N N -0.952 5.362 -2.150 1.259 -3.495 -1.246 O3* MFT 16 MFT "C4'" C4* C 0 1 N N R -0.565 3.874 -0.230 1.327 -1.408 0.045 C4* MFT 17 MFT "O4'" O4* O 0 1 N N N -0.102 4.076 1.116 0.293 -0.516 0.518 O4* MFT 18 MFT "C5'" C5* C 0 1 N N N -0.078 2.513 -0.798 2.499 -0.614 -0.537 C5* MFT 19 MFT "O5'" O5* O 0 1 N N N -0.428 1.518 0.026 3.203 0.040 0.521 O5* MFT 20 MFT C5M C5M C 0 1 N N N 4.871 3.573 1.478 -3.086 1.920 -2.510 C5M MFT 21 MFT H6 H6 H 0 1 N N N 2.276 3.794 0.793 -1.190 0.260 -1.592 H6 MFT 22 MFT "H1'" H1* H 0 1 N N N -0.260 5.890 2.155 -1.064 -1.702 1.555 H1* MFT 23 MFT HO1P HO1P H 0 0 N N N -0.033 -1.123 1.588 3.404 2.816 -0.150 HO1P MFT 24 MFT "H2'" H2* H 0 1 N N N -1.030 6.716 0.077 -0.897 -3.380 0.002 H2* MFT 25 MFT "H2'A" H2*A H 0 0 N N N 0.695 6.971 -0.236 -1.552 -2.291 -1.261 H2*A MFT 26 MFT H21 H21 H 0 1 N N N 4.944 7.885 3.845 -5.148 1.282 2.429 H21 MFT 27 MFT H21A H21A H 0 0 N N N 3.716 8.893 3.007 -6.224 0.690 1.141 H21A MFT 28 MFT H21B H21B H 0 0 N N N 3.295 8.052 4.537 -5.404 -0.467 2.217 H21B MFT 29 MFT HO2P HO2P H 0 0 N N N 0.290 -0.833 -1.878 5.887 1.992 1.616 HO2P MFT 30 MFT "H3'" H3* H 0 1 N N N 0.894 4.949 -1.534 0.590 -1.673 -2.001 H3* MFT 31 MFT "HO3'" HO3* H 0 0 N N N -0.923 4.637 -2.763 0.802 -4.081 -1.865 HO3* MFT 32 MFT "H4'" H4* H 0 1 N N N -1.662 3.814 -0.275 1.666 -2.061 0.849 H4* MFT 33 MFT "H5'" H5* H 0 1 N N N -0.537 2.346 -1.784 3.175 -1.293 -1.057 H5* MFT 34 MFT "H5'A" H5*A H 0 0 N N N 1.017 2.533 -0.898 2.122 0.130 -1.237 H5*A MFT 35 MFT H5M H5M H 0 1 N N N 4.342 2.819 0.876 -4.011 2.491 -2.579 H5M MFT 36 MFT H5MA H5MA H 0 0 N N N 5.723 3.968 0.905 -2.236 2.603 -2.502 H5MA MFT 37 MFT H5MB H5MB H 0 0 N N N 5.236 3.110 2.407 -3.006 1.252 -3.368 H5MB MFT 38 MFT O8 O8 O 0 1 N N N 1.448 -0.072 0.056 5.517 0.197 -0.474 O8 MFT 39 # 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 MFT P "O5'" SING N N 1 MFT N1 "C1'" SING N N 2 MFT N1 C2 SING N N 3 MFT C2 O2 DOUB N N 4 MFT N3 C2 SING N N 5 MFT N3 C21 SING N N 6 MFT C4 N3 SING N N 7 MFT O4 C4 DOUB N N 8 MFT C5 C4 SING N N 9 MFT C5 C6 DOUB N N 10 MFT C6 N1 SING N N 11 MFT C6 H6 SING N N 12 MFT "C1'" "H1'" SING N N 13 MFT O1P P SING N N 14 MFT O1P HO1P SING N N 15 MFT "C2'" "C1'" SING N N 16 MFT "C2'" "C3'" SING N N 17 MFT "C2'" "H2'" SING N N 18 MFT "C2'" "H2'A" SING N N 19 MFT C21 H21 SING N N 20 MFT C21 H21A SING N N 21 MFT C21 H21B SING N N 22 MFT O2P P SING N N 23 MFT O2P HO2P SING N N 24 MFT "C3'" "O3'" SING N N 25 MFT "C3'" "H3'" SING N N 26 MFT "O3'" "HO3'" SING N N 27 MFT "C4'" "C3'" SING N N 28 MFT "C4'" "O4'" SING N N 29 MFT "C4'" "H4'" SING N N 30 MFT "O4'" "C1'" SING N N 31 MFT "C5'" "C4'" SING N N 32 MFT "C5'" "H5'" SING N N 33 MFT "C5'" "H5'A" SING N N 34 MFT "O5'" "C5'" SING N N 35 MFT C5M C5 SING N N 36 MFT C5M H5M SING N N 37 MFT C5M H5MA SING N N 38 MFT C5M H5MB SING N N 39 MFT O8 P DOUB N N 40 # 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 MFT SMILES ACDLabs 12.01 "O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)C)CC2O" MFT SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" MFT SMILES CACTVS 3.370 "CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" MFT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" MFT SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)COP(=O)(O)O)O" MFT InChI InChI 1.03 "InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12(2)10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,3,5H2,1-2H3,(H2,17,18,19)/t7-,8+,9+/m0/s1" MFT InChIKey InChI 1.03 NTZJWSXYZFTRBM-DJLDLDEBSA-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 MFT "SYSTEMATIC NAME" ACDLabs 12.01 ;3-methylthymidine 5'-(dihydrogen phosphate) ; MFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R,3S,5R)-5-(3,5-dimethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-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 MFT "Create component" 2010-07-23 RCSB MFT "Modify descriptor" 2011-06-04 RCSB #