data_5X8 # _chem_comp.id 5X8 _chem_comp.name S-adenosyl-L-cysteine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H18 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-04-01 _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 370.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5X8 _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 5FEW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5X8 N1 N1 N 0 1 Y N N 52.891 3.497 17.937 -6.244 -1.101 -0.421 N1 5X8 1 5X8 C5 C1 C 0 1 Y N N 50.805 3.348 18.992 -4.035 -1.574 0.226 C5 5X8 2 5X8 C8 C2 C 0 1 Y N N 48.744 3.041 19.237 -1.904 -1.352 0.561 C8 5X8 3 5X8 C2 C3 C 0 1 Y N N 52.207 3.448 16.760 -5.851 0.084 -0.851 C2 5X8 4 5X8 C6 C4 C 0 1 Y N N 52.181 3.538 19.051 -5.383 -1.957 0.119 C6 5X8 5 5X8 N3 N2 N 0 1 Y N N 50.902 3.244 16.609 -4.600 0.485 -0.772 N3 5X8 6 5X8 C4 C5 C 0 1 Y N N 50.260 3.204 17.748 -3.668 -0.303 -0.246 C4 5X8 7 5X8 O O1 O 0 1 N N N 48.428 8.041 13.962 7.673 -0.215 0.304 O 5X8 8 5X8 C C6 C 0 1 N N N 48.107 7.155 13.095 6.705 -1.141 0.222 C 5X8 9 5X8 OXT O2 O 0 1 N N N 48.939 6.653 12.378 6.830 -2.197 0.795 OXT 5X8 10 5X8 CA C7 C 0 1 N N R 46.704 6.696 13.198 5.463 -0.864 -0.585 CA 5X8 11 5X8 N N3 N 0 1 N N N 46.337 6.221 11.812 4.803 -2.133 -0.920 N 5X8 12 5X8 CB C8 C 0 1 N N N 46.494 5.766 14.342 4.507 0.007 0.233 CB 5X8 13 5X8 SG S1 S 0 1 N N N 44.902 4.925 14.311 3.012 0.341 -0.739 SG 5X8 14 5X8 "C5'" C9 C 0 1 N N N 44.891 4.003 15.895 2.020 1.368 0.379 "C5'" 5X8 15 5X8 "C4'" C10 C 0 1 N N S 45.958 2.910 15.953 0.702 1.741 -0.305 "C4'" 5X8 16 5X8 "O4'" O3 O 0 1 N N N 47.246 3.572 16.363 -0.099 0.563 -0.496 "O4'" 5X8 17 5X8 "C3'" C11 C 0 1 N N S 45.848 1.877 17.069 -0.101 2.701 0.594 "C3'" 5X8 18 5X8 "O3'" O4 O 0 1 N N N 44.843 0.876 16.653 -0.327 3.942 -0.078 "O3'" 5X8 19 5X8 "C2'" C12 C 0 1 N N R 47.252 1.269 17.160 -1.441 1.963 0.835 "C2'" 5X8 20 5X8 "O2'" O5 O 0 1 N N N 47.487 0.387 16.047 -2.542 2.872 0.772 "O2'" 5X8 21 5X8 "C1'" C13 C 0 1 N N R 48.099 2.555 16.788 -1.479 0.964 -0.349 "C1'" 5X8 22 5X8 N9 N4 N 0 1 Y N N 48.950 3.017 17.914 -2.319 -0.191 -0.022 N9 5X8 23 5X8 N7 N5 N 0 1 Y N N 49.835 3.307 19.966 -2.913 -2.162 0.704 N7 5X8 24 5X8 N6 N6 N 0 1 N N N 52.857 3.640 20.225 -5.804 -3.197 0.567 N6 5X8 25 5X8 H1 H1 H 0 1 N N N 47.776 2.860 19.680 -0.889 -1.567 0.857 H1 5X8 26 5X8 H2 H2 H 0 1 N N N 52.783 3.589 15.858 -6.584 0.749 -1.284 H2 5X8 27 5X8 H3 H3 H 0 1 N N N 49.364 8.200 13.922 8.451 -0.438 0.833 H3 5X8 28 5X8 H4 H4 H 0 1 N N N 46.090 7.587 13.396 5.735 -0.342 -1.503 H4 5X8 29 5X8 H5 H5 H 0 1 N N N 45.392 5.894 11.811 4.541 -2.636 -0.086 H5 5X8 30 5X8 H6 H6 H 0 1 N N N 46.429 6.978 11.165 4.003 -1.979 -1.515 H6 5X8 31 5X8 H8 H8 H 0 1 N N N 47.289 5.006 14.321 4.235 -0.514 1.150 H8 5X8 32 5X8 H9 H9 H 0 1 N N N 46.563 6.343 15.276 4.996 0.949 0.481 H9 5X8 33 5X8 H10 H10 H 0 1 N N N 45.070 4.713 16.716 1.810 0.812 1.293 H10 5X8 34 5X8 H11 H11 H 0 1 N N N 43.903 3.537 16.023 2.571 2.276 0.624 H11 5X8 35 5X8 H12 H12 H 0 1 N N N 46.062 2.417 14.975 0.905 2.211 -1.267 H12 5X8 36 5X8 H13 H13 H 0 1 N N N 45.570 2.356 18.019 0.419 2.866 1.537 H13 5X8 37 5X8 H14 H14 H 0 1 N N N 44.752 0.217 17.331 -0.829 4.585 0.442 H14 5X8 38 5X8 H15 H15 H 0 1 N N N 47.499 0.861 18.151 -1.428 1.436 1.789 H15 5X8 39 5X8 H16 H16 H 0 1 N N N 47.013 -0.425 16.180 -2.513 3.572 1.439 H16 5X8 40 5X8 H17 H17 H 0 1 N N N 48.762 2.269 15.958 -1.834 1.454 -1.255 H17 5X8 41 5X8 H18 H18 H 0 1 N N N 53.840 3.669 20.043 -6.738 -3.450 0.489 H18 5X8 42 5X8 H19 H19 H 0 1 N N N 52.581 4.477 20.697 -5.166 -3.813 0.961 H19 5X8 43 # 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 5X8 N CA SING N N 1 5X8 OXT C DOUB N N 2 5X8 C CA SING N N 3 5X8 C O SING N N 4 5X8 CA CB SING N N 5 5X8 SG CB SING N N 6 5X8 SG "C5'" SING N N 7 5X8 "C5'" "C4'" SING N N 8 5X8 "C4'" "O4'" SING N N 9 5X8 "C4'" "C3'" SING N N 10 5X8 "O2'" "C2'" SING N N 11 5X8 "O4'" "C1'" SING N N 12 5X8 N3 C2 DOUB Y N 13 5X8 N3 C4 SING Y N 14 5X8 "O3'" "C3'" SING N N 15 5X8 C2 N1 SING Y N 16 5X8 "C1'" "C2'" SING N N 17 5X8 "C1'" N9 SING N N 18 5X8 "C3'" "C2'" SING N N 19 5X8 C4 N9 SING Y N 20 5X8 C4 C5 DOUB Y N 21 5X8 N9 C8 SING Y N 22 5X8 N1 C6 DOUB Y N 23 5X8 C5 C6 SING Y N 24 5X8 C5 N7 SING Y N 25 5X8 C6 N6 SING N N 26 5X8 C8 N7 DOUB Y N 27 5X8 C8 H1 SING N N 28 5X8 C2 H2 SING N N 29 5X8 O H3 SING N N 30 5X8 CA H4 SING N N 31 5X8 N H5 SING N N 32 5X8 N H6 SING N N 33 5X8 CB H8 SING N N 34 5X8 CB H9 SING N N 35 5X8 "C5'" H10 SING N N 36 5X8 "C5'" H11 SING N N 37 5X8 "C4'" H12 SING N N 38 5X8 "C3'" H13 SING N N 39 5X8 "O3'" H14 SING N N 40 5X8 "C2'" H15 SING N N 41 5X8 "O2'" H16 SING N N 42 5X8 "C1'" H17 SING N N 43 5X8 N6 H18 SING N N 44 5X8 N6 H19 SING N N 45 # 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 5X8 InChI InChI 1.03 "InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1" 5X8 InChIKey InChI 1.03 RVFHZLGRQFCOKV-MACXSXHHSA-N 5X8 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O" 5X8 SMILES CACTVS 3.385 "N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O" 5X8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC[C@@H](C(=O)O)N)O)O)N" 5X8 SMILES "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCC(C(=O)O)N)O)O)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 5X8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5X8 "Create component" 2015-12-17 EBI 5X8 "Initial release" 2016-04-06 RCSB #