data_M2T # _chem_comp.id M2T _chem_comp.name "5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-15 _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 313.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2T _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 3H0V _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 M2T CG CG C 0 1 N N N -17.736 -8.619 8.397 4.945 -2.382 -1.494 CG M2T 1 M2T SD SD S 0 1 N N N -16.829 -8.413 7.007 4.218 -1.106 -0.436 SD M2T 2 M2T CE CE C 0 1 N N N -16.491 -9.757 6.454 5.503 -1.402 0.804 CE M2T 3 M2T "C5'" C5* C 0 1 N N N -15.424 -7.558 7.382 3.490 0.169 0.622 C5* M2T 4 M2T "C4'" C4* C 0 1 N N S -14.544 -7.309 6.172 2.261 0.764 -0.068 C4* M2T 5 M2T "O4'" O4* O 0 1 N N N -15.369 -6.771 5.093 1.190 -0.204 -0.111 O4* M2T 6 M2T "C1'" C1* C 0 1 N N R -14.881 -5.493 4.712 -0.015 0.569 -0.301 C1* M2T 7 M2T N9 N9 N 0 1 Y N N -16.038 -4.671 4.347 -1.187 -0.202 0.119 N9 M2T 8 M2T C4 C4 C 0 1 Y N N -17.107 -4.363 5.162 -2.478 -0.015 -0.308 C4 M2T 9 M2T N3 N3 N 0 1 Y N N -17.301 -4.744 6.446 -3.075 0.822 -1.150 N3 M2T 10 M2T C2 C2 C 0 1 Y N N -18.453 -4.261 6.924 -4.373 0.752 -1.358 C2 M2T 11 M2T N1 N1 N 0 1 Y N N -19.370 -3.495 6.305 -5.141 -0.137 -0.753 N1 M2T 12 M2T C6 C6 C 0 1 Y N N -19.145 -3.128 5.013 -4.632 -1.015 0.105 C6 M2T 13 M2T N6 N6 N 0 1 N N N -20.062 -2.365 4.394 -5.444 -1.942 0.734 N6 M2T 14 M2T C5 C5 C 0 1 Y N N -17.951 -3.578 4.394 -3.251 -0.979 0.360 C5 M2T 15 M2T N7 N7 N 0 1 Y N N -17.423 -3.393 3.122 -2.408 -1.692 1.146 N7 M2T 16 M2T C8 C8 C 0 1 Y N N -16.295 -4.057 3.146 -1.196 -1.241 1.001 C8 M2T 17 M2T "C2'" C2* C 0 1 N N R -14.110 -4.985 5.925 0.165 1.809 0.602 C2* M2T 18 M2T "O2'" O2* O 0 1 N N N -13.220 -3.938 5.589 -0.375 2.972 -0.030 O2* M2T 19 M2T "C3'" C3* C 0 1 N N S -13.457 -6.264 6.423 1.697 1.941 0.759 C3* M2T 20 M2T "O3'" O3* O 0 1 N N N -12.315 -6.573 5.635 2.149 3.188 0.229 O3* M2T 21 M2T HG HG H 0 1 N N N -17.067 -8.664 9.269 4.941 -3.336 -0.968 HG M2T 22 M2T HGA HGA H 0 1 N N N -18.430 -7.773 8.511 4.361 -2.470 -2.411 HGA M2T 23 M2T HGB HGB H 0 1 N N N -18.308 -9.556 8.326 5.971 -2.108 -1.741 HGB M2T 24 M2T HE HE H 0 1 N N N -16.408 -9.693 5.359 5.039 -1.714 1.740 HE M2T 25 M2T HEA HEA H 0 1 N N N -15.533 -10.096 6.875 6.174 -2.186 0.452 HEA M2T 26 M2T HEB HEB H 0 1 N N N -17.283 -10.472 6.720 6.069 -0.485 0.966 HEB M2T 27 M2T "H5'" H5* H 0 1 N N N -15.714 -6.585 7.806 3.194 -0.273 1.573 H5* M2T 28 M2T "H5'A" H5*A H 0 0 N N N -14.846 -8.165 8.094 4.223 0.956 0.799 H5*A M2T 29 M2T "H4'" H4* H 0 1 N N N -14.073 -8.273 5.929 2.515 1.096 -1.075 H4* M2T 30 M2T "H1'" H1* H 0 1 N N N -14.210 -5.487 3.840 -0.111 0.870 -1.344 H1* M2T 31 M2T H2 H2 H 0 1 N N N -18.678 -4.522 7.948 -4.828 1.447 -2.048 H2 M2T 32 M2T HN6 HN6 H 0 1 N N N -20.817 -2.175 5.022 -6.397 -1.957 0.550 HN6 M2T 33 M2T HN6A HN6A H 0 0 N N N -19.641 -1.504 4.109 -5.061 -2.578 1.359 HN6A M2T 34 M2T H8 H8 H 0 1 N N N -15.628 -4.116 2.299 -0.326 -1.628 1.510 H8 M2T 35 M2T "H2'" H2* H 0 1 N N N -14.721 -4.505 6.704 -0.306 1.647 1.572 H2* M2T 36 M2T "HO2'" HO2* H 0 0 N N N -13.020 -3.430 6.366 -0.289 3.780 0.494 HO2* M2T 37 M2T "H3'" H3* H 0 1 N N N -13.120 -6.205 7.468 1.983 1.843 1.806 H3* M2T 38 M2T "HO3'" HO3* H 0 0 N N N -12.569 -6.642 4.722 1.825 3.961 0.711 HO3* M2T 39 M2T HSD HSD H 0 1 N N N -17.501 -7.741 6.120 4.423 -0.148 -1.450 HSD M2T 40 # 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 M2T SD CG SING N N 1 M2T CG HG SING N N 2 M2T CG HGA SING N N 3 M2T CG HGB SING N N 4 M2T CE SD SING N N 5 M2T SD "C5'" SING N N 6 M2T CE HE SING N N 7 M2T CE HEA SING N N 8 M2T CE HEB SING N N 9 M2T "C4'" "C5'" SING N N 10 M2T "C5'" "H5'" SING N N 11 M2T "C5'" "H5'A" SING N N 12 M2T "O4'" "C4'" SING N N 13 M2T "C4'" "C3'" SING N N 14 M2T "C4'" "H4'" SING N N 15 M2T "C1'" "O4'" SING N N 16 M2T N9 "C1'" SING N N 17 M2T "C1'" "C2'" SING N N 18 M2T "C1'" "H1'" SING N N 19 M2T C8 N9 SING Y N 20 M2T N9 C4 SING Y N 21 M2T C5 C4 SING Y N 22 M2T C4 N3 DOUB Y N 23 M2T N3 C2 SING Y N 24 M2T N1 C2 DOUB Y N 25 M2T C2 H2 SING N N 26 M2T C6 N1 SING Y N 27 M2T C5 C6 DOUB Y N 28 M2T N6 C6 SING N N 29 M2T N6 HN6 SING N N 30 M2T N6 HN6A SING N N 31 M2T N7 C5 SING Y N 32 M2T N7 C8 DOUB Y N 33 M2T C8 H8 SING N N 34 M2T "O2'" "C2'" SING N N 35 M2T "C2'" "C3'" SING N N 36 M2T "C2'" "H2'" SING N N 37 M2T "O2'" "HO2'" SING N N 38 M2T "O3'" "C3'" SING N N 39 M2T "C3'" "H3'" SING N N 40 M2T "O3'" "HO3'" SING N N 41 M2T SD HSD SING N N 42 # 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 M2T SMILES ACDLabs 10.04 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(C)C)N" M2T SMILES_CANONICAL CACTVS 3.341 "C[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" M2T SMILES CACTVS 3.341 "C[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" M2T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" M2T SMILES "OpenEye OEToolkits" 1.5.0 "CS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O" M2T InChI InChI 1.03 "InChI=1S/C12H19N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19,21H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1" M2T InChIKey InChI 1.03 QTJGMLRCRBTBIN-WOUKDFQISA-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 M2T "SYSTEMATIC NAME" ACDLabs 10.04 "5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M2T "Create component" 2009-04-15 RCSB M2T "Modify aromatic_flag" 2011-06-04 RCSB M2T "Modify descriptor" 2011-06-04 RCSB #