data_SAO # _chem_comp.id SAO _chem_comp.name "5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H21 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-ADENOSYL-L-HOMOCYSTEINE _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-04-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 385.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAO _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 5ISC _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 SAO N N1 N 1 1 N N N 54.290 39.429 138.070 6.942 0.660 0.775 N SAO 1 SAO CA C1 C 0 1 N N S 53.362 38.305 138.383 6.310 -0.648 0.559 CA SAO 2 SAO CB C2 C 0 1 N N N 52.582 37.864 137.139 5.069 -0.476 -0.319 CB SAO 3 SAO CG C3 C 0 1 N N N 53.444 37.282 136.023 4.027 0.358 0.428 CG SAO 4 SAO SD S1 S 0 1 N N N 52.270 36.445 134.909 2.555 0.562 -0.613 SD SAO 5 SAO C C4 C 0 1 N N N 54.149 37.151 139.019 7.286 -1.570 -0.125 C SAO 6 SAO O O1 O 0 1 N N N 55.293 36.907 138.563 8.231 -1.114 -0.723 O SAO 7 SAO OXT O2 O 0 1 N N N 53.591 36.542 139.966 7.104 -2.899 -0.071 OXT SAO 8 SAO "C5'" C5 C 0 1 N N N 52.156 37.541 133.467 1.454 1.560 0.428 "C5'" SAO 9 SAO "C4'" C6 C 0 1 N N S 51.326 38.776 133.762 0.146 1.824 -0.320 "C4'" SAO 10 SAO "O4'" O3 O 0 1 N N N 51.614 39.744 132.728 -0.574 0.592 -0.495 "O4'" SAO 11 SAO "C3'" C7 C 0 1 N N S 49.800 38.564 133.752 -0.749 2.768 0.506 "C3'" SAO 12 SAO "O3'" O4 O 0 1 N N N 49.186 39.146 134.900 -1.022 3.965 -0.225 "O3'" SAO 13 SAO "C2'" C8 C 0 1 N N R 49.345 39.263 132.462 -2.050 1.960 0.728 "C2'" SAO 14 SAO "O2'" O5 O 0 1 N N N 48.033 39.816 132.571 -3.200 2.796 0.584 "O2'" SAO 15 SAO "C1'" C9 C 0 1 N N R 50.406 40.353 132.322 -1.980 0.910 -0.417 "C1'" SAO 16 SAO N9 N2 N 0 1 Y N N 50.577 40.867 130.967 -2.762 -0.280 -0.074 N9 SAO 17 SAO C8 C10 C 0 1 Y N N 50.701 40.148 129.817 -2.285 -1.422 0.496 C8 SAO 18 SAO N7 N3 N 0 1 Y N N 50.862 40.866 128.722 -3.254 -2.275 0.662 N7 SAO 19 SAO C5 C11 C 0 1 Y N N 50.834 42.166 129.216 -4.411 -1.735 0.210 C5 SAO 20 SAO C6 C12 C 0 1 Y N N 50.939 43.417 128.558 -5.743 -2.177 0.133 C6 SAO 21 SAO N6 N4 N 0 1 N N N 51.080 43.558 127.238 -6.100 -3.434 0.588 N6 SAO 22 SAO N1 N5 N 0 1 Y N N 50.868 44.528 129.327 -6.652 -1.358 -0.387 N1 SAO 23 SAO C2 C13 C 0 1 Y N N 50.701 44.392 130.647 -6.321 -0.157 -0.823 C2 SAO 24 SAO N3 N6 N 0 1 Y N N 50.586 43.272 131.368 -5.087 0.298 -0.771 N3 SAO 25 SAO C4 C14 C 0 1 Y N N 50.662 42.193 130.583 -4.111 -0.447 -0.263 C4 SAO 26 SAO HN2 H1 H 0 1 N N N 54.784 39.695 138.898 7.211 1.055 -0.114 HN2 SAO 27 SAO H3 H2 H 0 1 N N N 54.943 39.137 137.372 6.289 1.278 1.233 H3 SAO 28 SAO HN1 H3 H 0 1 N N N 53.765 40.209 137.730 7.761 0.547 1.354 HN1 SAO 29 SAO HA H4 H 0 1 N N N 52.632 38.660 139.126 6.020 -1.074 1.519 HA SAO 30 SAO HB1 H5 H 0 1 N N N 52.049 38.740 136.740 5.345 0.031 -1.244 HB1 SAO 31 SAO HB2 H6 H 0 1 N N N 51.853 37.099 137.444 4.651 -1.455 -0.553 HB2 SAO 32 SAO HG2 H7 H 0 1 N N N 54.170 36.563 136.430 3.751 -0.149 1.353 HG2 SAO 33 SAO HG1 H8 H 0 1 N N N 53.979 38.082 135.490 4.445 1.337 0.662 HG1 SAO 34 SAO H1 H9 H 0 1 N N N 54.169 35.862 140.290 7.756 -3.450 -0.525 H1 SAO 35 SAO "H5'2" H10 H 0 0 N N N 51.691 36.990 132.637 1.243 1.023 1.352 "H5'2" SAO 36 SAO "H5'1" H11 H 0 0 N N N 53.170 37.854 133.177 1.937 2.509 0.661 "H5'1" SAO 37 SAO "H4'" H12 H 0 1 N N N 51.619 39.177 134.743 0.358 2.270 -1.292 "H4'" SAO 38 SAO "H3'" H13 H 0 1 N N N 49.579 37.488 133.686 -0.276 3.004 1.459 "H3'" SAO 39 SAO "HO3'" H14 H 0 0 N N N 49.484 38.696 135.682 -1.581 4.596 0.248 "HO3'" SAO 40 SAO "H2'" H15 H 0 1 N N N 49.415 38.563 131.616 -2.045 1.473 1.703 "H2'" SAO 41 SAO "HO2'" H16 H 0 0 N N N 47.399 39.114 132.656 -3.241 3.522 1.221 "HO2'" SAO 42 SAO "H1'" H17 H 0 1 N N N 50.151 41.181 133.000 -2.327 1.342 -1.355 "H1'" SAO 43 SAO H8 H18 H 0 1 N N N 50.670 39.069 129.803 -1.254 -1.594 0.770 H8 SAO 44 SAO HN61 H19 H 0 0 N N N 51.113 44.531 127.008 -5.428 -4.022 0.966 HN61 SAO 45 SAO HN62 H20 H 0 0 N N N 51.928 43.117 126.944 -7.023 -3.727 0.529 HN62 SAO 46 SAO H2 H21 H 0 1 N N N 50.652 45.314 131.208 -7.091 0.476 -1.238 H2 SAO 47 # # 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 SAO N6 C6 SING N N 1 SAO C6 C5 DOUB Y N 2 SAO C6 N1 SING Y N 3 SAO N7 C5 SING Y N 4 SAO N7 C8 DOUB Y N 5 SAO C5 C4 SING Y N 6 SAO N1 C2 DOUB Y N 7 SAO C8 N9 SING Y N 8 SAO C4 N9 SING Y N 9 SAO C4 N3 DOUB Y N 10 SAO C2 N3 SING Y N 11 SAO N9 "C1'" SING N N 12 SAO "C1'" "C2'" SING N N 13 SAO "C1'" "O4'" SING N N 14 SAO "C2'" "O2'" SING N N 15 SAO "C2'" "C3'" SING N N 16 SAO "O4'" "C4'" SING N N 17 SAO "C5'" "C4'" SING N N 18 SAO "C5'" SD SING N N 19 SAO "C3'" "C4'" SING N N 20 SAO "C3'" "O3'" SING N N 21 SAO SD CG SING N N 22 SAO CG CB SING N N 23 SAO CB CA SING N N 24 SAO N CA SING N N 25 SAO CA C SING N N 26 SAO O C DOUB N N 27 SAO C OXT SING N N 28 SAO N HN2 SING N N 29 SAO N H3 SING N N 30 SAO N HN1 SING N N 31 SAO CA HA SING N N 32 SAO CB HB1 SING N N 33 SAO CB HB2 SING N N 34 SAO CG HG2 SING N N 35 SAO CG HG1 SING N N 36 SAO OXT H1 SING N N 37 SAO "C5'" "H5'2" SING N N 38 SAO "C5'" "H5'1" SING N N 39 SAO "C4'" "H4'" SING N N 40 SAO "C3'" "H3'" SING N N 41 SAO "O3'" "HO3'" SING N N 42 SAO "C2'" "H2'" SING N N 43 SAO "O2'" "HO2'" SING N N 44 SAO "C1'" "H1'" SING N N 45 SAO C8 H8 SING N N 46 SAO N6 HN61 SING N N 47 SAO N6 HN62 SING N N 48 SAO C2 H2 SING N N 49 # # 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 SAO SMILES ACDLabs 12.01 "[NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2ncnc3N" SAO InChI InChI 1.03 "InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1" SAO InChIKey InChI 1.03 ZJUKTBDSGOFHSH-WFMPWKQPSA-O SAO SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O" SAO SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O" SAO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])O)O)N" SAO SMILES "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)[NH3+])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 SAO "SYSTEMATIC NAME" ACDLabs 12.01 "5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine" SAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-1-oxidanyl-1-oxidanylidene-butan-2-yl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SAO "Create component" 2016-04-08 EBI SAO "Initial release" 2017-03-15 RCSB SAO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SAO _pdbx_chem_comp_synonyms.name S-ADENOSYL-L-HOMOCYSTEINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##