data_MDS # _chem_comp.id MDS _chem_comp.name "N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N8 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-08 _chem_comp.pdbx_modified_date 2013-06-21 _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 476.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MDS _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 ? _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 MDS O1 O1 O 0 1 N N N ? ? ? 2.772 -0.229 2.980 O1 MDS 1 MDS C1 C1 C 0 1 N N N ? ? ? 2.369 -1.245 2.060 C1 MDS 2 MDS C2 C2 C 0 1 N N N ? ? ? 2.014 -0.639 0.679 C2 MDS 3 MDS O2 O2 O 0 1 N N N ? ? ? 1.092 -1.568 0.088 O2 MDS 4 MDS C3 C3 C 0 1 N N N ? ? ? 0.430 -2.320 1.112 C3 MDS 5 MDS C4 C4 C 0 1 N N N ? ? ? -1.075 -2.046 1.067 C4 MDS 6 MDS N1 N1 N 0 1 N N N ? ? ? -1.631 -2.580 -0.178 N1 MDS 7 MDS S1 S1 S 0 1 N N N 38.422 38.311 37.172 -3.269 -2.766 -0.341 S1 MDS 8 MDS O3 O3 O 0 1 N N N ? ? ? -3.473 -3.243 -1.663 O3 MDS 9 MDS O4 O4 O 0 1 N N N ? ? ? -3.703 -3.417 0.845 O4 MDS 10 MDS N2 N2 N 0 1 N N N 39.192 37.462 35.994 -3.944 -1.254 -0.298 N2 MDS 11 MDS C5 C5 C 0 1 N N N 39.001 36.150 35.844 -3.675 -0.368 -1.277 C5 MDS 12 MDS O5 O5 O 0 1 N N N 38.326 35.585 36.705 -2.938 -0.677 -2.189 O5 MDS 13 MDS C6 C6 C 0 1 N N S 40.094 35.380 35.128 -4.290 1.007 -1.238 C6 MDS 14 MDS N3 N3 N 0 1 N N N 40.784 36.195 34.134 -4.255 1.598 -2.583 N3 MDS 15 MDS C7 C7 C 0 1 N N N 41.077 34.858 36.169 -3.500 1.892 -0.272 C7 MDS 16 MDS C8 C8 C 0 1 N N N 41.817 33.622 35.730 -4.196 3.248 -0.137 C8 MDS 17 MDS S2 S2 S 0 1 N N N 40.919 32.073 36.057 -3.260 4.297 1.009 S2 MDS 18 MDS C9 C9 C 0 1 N N N 41.501 31.068 34.692 -4.285 5.793 0.975 C9 MDS 19 MDS C10 C10 C 0 1 N N N ? ? ? 1.005 -1.863 2.471 C10 MDS 20 MDS O6 O6 O 0 1 N N N ? ? ? 0.163 -0.879 3.075 O6 MDS 21 MDS N4 N4 N 0 1 Y N N ? ? ? 3.217 -0.521 -0.149 N4 MDS 22 MDS C11 C11 C 0 1 Y N N ? ? ? 3.682 -1.449 -1.034 C11 MDS 23 MDS N5 N5 N 0 1 Y N N ? ? ? 4.773 -1.018 -1.597 N5 MDS 24 MDS C12 C12 C 0 1 Y N N ? ? ? 5.077 0.210 -1.112 C12 MDS 25 MDS C13 C13 C 0 1 Y N N ? ? ? 6.108 1.136 -1.343 C13 MDS 26 MDS N6 N6 N 0 1 Y N N ? ? ? 6.093 2.281 -0.668 N6 MDS 27 MDS C14 C14 C 0 1 Y N N ? ? ? 5.136 2.550 0.202 C14 MDS 28 MDS N7 N7 N 0 1 Y N N ? ? ? 4.152 1.713 0.450 N7 MDS 29 MDS C15 C15 C 0 1 Y N N ? ? ? 4.079 0.545 -0.181 C15 MDS 30 MDS N8 N8 N 0 1 N N N ? ? ? 7.114 0.863 -2.252 N8 MDS 31 MDS HO1 HO1 H 0 1 N N N ? ? ? 2.978 -0.673 3.814 HO1 MDS 32 MDS H1 H1 H 0 1 N N N ? ? ? 3.137 -2.014 1.966 H1 MDS 33 MDS H2 H2 H 0 1 N N N ? ? ? 1.543 0.335 0.803 H2 MDS 34 MDS H3 H3 H 0 1 N N N ? ? ? 0.617 -3.384 0.969 H3 MDS 35 MDS H41 1H4 H 0 1 N N N ? ? ? -1.250 -0.971 1.112 H41 MDS 36 MDS H42 2H4 H 0 1 N N N ? ? ? -1.557 -2.528 1.917 H42 MDS 37 MDS HN1 HN1 H 0 1 N N N ? ? ? -1.040 -2.826 -0.907 HN1 MDS 38 MDS HN2 HN2 H 0 1 N N N 39.817 37.939 35.376 -4.534 -1.007 0.431 HN2 MDS 39 MDS H6 H6 H 0 1 N N N 39.635 34.544 34.580 -5.324 0.933 -0.901 H6 MDS 40 MDS HN31 1HN3 H 0 0 N N N 40.942 37.110 34.504 -3.284 1.646 -2.853 HN31 MDS 41 MDS HN32 2HN3 H 0 0 N N N 41.661 35.772 33.907 -4.695 0.934 -3.203 HN32 MDS 42 MDS H71 1H7 H 0 1 N N N 41.817 35.648 36.368 -2.491 2.039 -0.656 H71 MDS 43 MDS H72 2H7 H 0 1 N N N 40.494 34.589 37.062 -3.451 1.410 0.705 H72 MDS 44 MDS H81 1H8 H 0 1 N N N 41.988 33.694 34.646 -5.206 3.102 0.247 H81 MDS 45 MDS H82 2H8 H 0 1 N N N 42.751 33.582 36.310 -4.245 3.730 -1.114 H82 MDS 46 MDS H91 1H9 H 0 1 N N N 41.620 31.697 33.798 -4.331 6.180 -0.043 H91 MDS 47 MDS H92 2H9 H 0 1 N N N 42.470 30.618 34.955 -5.291 5.552 1.318 H92 MDS 48 MDS H93 3H9 H 0 1 N N N 40.770 30.272 34.485 -3.849 6.547 1.631 H93 MDS 49 MDS H10 H10 H 0 1 N N N ? ? ? 1.149 -2.714 3.137 H10 MDS 50 MDS HO6 HO6 H 0 1 N N N ? ? ? 0.619 -0.570 3.869 HO6 MDS 51 MDS H11 H11 H 0 1 N N N ? ? ? 3.214 -2.401 -1.237 H11 MDS 52 MDS H14 H14 H 0 1 N N N ? ? ? 5.163 3.492 0.729 H14 MDS 53 MDS HN81 1HN8 H 0 0 N N N ? ? ? 7.114 0.024 -2.739 HN81 MDS 54 MDS HN82 2HN8 H 0 0 N N N ? ? ? 7.820 1.511 -2.403 HN82 MDS 55 # 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 MDS O1 C1 SING N N 1 MDS O1 HO1 SING N N 2 MDS C1 C2 SING N N 3 MDS C1 C10 SING N N 4 MDS C1 H1 SING N N 5 MDS C2 O2 SING N N 6 MDS C2 N4 SING N N 7 MDS C2 H2 SING N N 8 MDS O2 C3 SING N N 9 MDS C3 C4 SING N N 10 MDS C3 C10 SING N N 11 MDS C3 H3 SING N N 12 MDS C4 N1 SING N N 13 MDS C4 H41 SING N N 14 MDS C4 H42 SING N N 15 MDS N1 S1 SING N N 16 MDS N1 HN1 SING N N 17 MDS S1 O3 DOUB N N 18 MDS S1 O4 DOUB N N 19 MDS S1 N2 SING N N 20 MDS N2 C5 SING N N 21 MDS N2 HN2 SING N N 22 MDS C5 O5 DOUB N N 23 MDS C5 C6 SING N N 24 MDS C6 N3 SING N N 25 MDS C6 C7 SING N N 26 MDS C6 H6 SING N N 27 MDS N3 HN31 SING N N 28 MDS N3 HN32 SING N N 29 MDS C7 C8 SING N N 30 MDS C7 H71 SING N N 31 MDS C7 H72 SING N N 32 MDS C8 S2 SING N N 33 MDS C8 H81 SING N N 34 MDS C8 H82 SING N N 35 MDS S2 C9 SING N N 36 MDS C9 H91 SING N N 37 MDS C9 H92 SING N N 38 MDS C9 H93 SING N N 39 MDS C10 O6 SING N N 40 MDS C10 H10 SING N N 41 MDS O6 HO6 SING N N 42 MDS N4 C11 SING Y N 43 MDS N4 C15 SING Y N 44 MDS C11 N5 DOUB Y N 45 MDS C11 H11 SING N N 46 MDS N5 C12 SING Y N 47 MDS C12 C13 DOUB Y N 48 MDS C12 C15 SING Y N 49 MDS C13 N6 SING Y N 50 MDS C13 N8 SING N N 51 MDS N6 C14 DOUB Y N 52 MDS C14 N7 SING Y N 53 MDS C14 H14 SING N N 54 MDS N7 C15 DOUB Y N 55 MDS N8 HN81 SING N N 56 MDS N8 HN82 SING N N 57 # 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 MDS SMILES ACDLabs 10.04 "O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC" MDS SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23" MDS SMILES CACTVS 3.341 "CSCC[CH](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23" MDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@@H]([C@@H]([C@H](O1)n2cnc3c2ncnc3N)O)O)N" MDS SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N" MDS InChI InChI 1.03 "InChI=1S/C15H24N8O6S2/c1-30-3-2-7(16)14(26)22-31(27,28)21-4-8-10(24)11(25)15(29-8)23-6-20-9-12(17)18-5-19-13(9)23/h5-8,10-11,15,21,24-25H,2-4,16H2,1H3,(H,22,26)(H2,17,18,19)/t7-,8?,10?,11?,15?/m0/s1" MDS InChIKey InChI 1.03 DAUQVCLMADDCHF-QWRDWHBNSA-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 MDS "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-N-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfamoyl)-4-(methylsulfanyl)butanamide (non-preferred name)" MDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-N-[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfamoyl]-4-methylsulfanyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MDS "Create component" 2003-09-08 RCSB MDS "Modify descriptor" 2011-06-04 RCSB MDS "Initial release" 2013-06-26 RCSB #