data_6AT # _chem_comp.id 6AT _chem_comp.name "2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N5 O13 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-methylthio-adenosine-5'-triphosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 553.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AT _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 4PY0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 6AT OAI OAI O 0 1 N N N -15.253 -8.614 18.681 7.284 -3.312 -0.153 OAI 6AT 1 6AT PBE PBE P 0 1 N N N -15.967 -7.455 17.805 7.209 -1.925 -0.968 PBE 6AT 2 6AT OAH OAH O 0 1 N N N -17.415 -7.741 17.788 8.290 -1.024 -0.510 OAH 6AT 3 6AT OAC OAC O 0 1 N N N -15.478 -6.136 18.276 7.384 -2.216 -2.542 OAC 6AT 4 6AT OAS OAS O 0 1 N N N -15.417 -7.693 16.309 5.782 -1.227 -0.707 OAS 6AT 5 6AT PBG PBG P 0 1 N N N -16.009 -6.797 15.110 5.172 -0.343 0.493 PBG 6AT 6 6AT OAK OAK O 0 1 N N N -14.889 -6.804 13.966 6.161 0.678 0.906 OAK 6AT 7 6AT OAE OAE O 0 1 N N N -16.323 -5.412 15.525 4.831 -1.298 1.743 OAE 6AT 8 6AT OAT OAT O 0 1 N N N -17.328 -7.568 14.565 3.826 0.386 -0.008 OAT 6AT 9 6AT PBF PBF P 0 1 N N N -17.329 -8.890 13.622 2.989 1.663 0.503 PBF 6AT 10 6AT OAJ OAJ O 0 1 N N N -17.621 -10.136 14.592 3.695 3.012 -0.020 OAJ 6AT 11 6AT OAD OAD O 0 1 N N N -16.099 -9.083 12.828 2.951 1.668 1.982 OAD 6AT 12 6AT "O5'" "O5'" O 0 1 N N N -18.623 -8.793 12.662 1.487 1.585 -0.072 "O5'" 6AT 13 6AT "C5'" "C5'" C 0 1 N N N -19.741 -7.948 12.961 0.467 2.519 0.287 "C5'" 6AT 14 6AT "C4'" "C4'" C 0 1 N N R -21.026 -8.528 12.351 -0.833 2.157 -0.435 "C4'" 6AT 15 6AT "O4'" "O4'" O 0 1 N N N -20.801 -9.226 11.098 -1.379 0.931 0.098 "O4'" 6AT 16 6AT "C3'" "C3'" C 0 1 N N S -21.699 -9.490 13.314 -1.916 3.224 -0.160 "C3'" 6AT 17 6AT "O3'" "O3'" O 0 1 N N N -23.119 -9.237 13.328 -1.994 4.149 -1.246 "O3'" 6AT 18 6AT "C2'" "C2'" C 0 1 N N R -21.387 -10.852 12.729 -3.224 2.410 -0.046 "C2'" 6AT 19 6AT "O2'" "O2'" O 0 1 N N N -22.443 -11.789 12.972 -4.151 2.807 -1.058 "O2'" 6AT 20 6AT "C1'" "C1'" C 0 1 N N R -21.232 -10.599 11.235 -2.777 0.948 -0.265 "C1'" 6AT 21 6AT N9 N9 N 0 1 Y N N -20.192 -11.473 10.602 -3.540 0.045 0.601 N9 6AT 22 6AT C8 C8 C 0 1 Y N N -18.988 -11.769 11.094 -3.184 -0.365 1.853 C8 6AT 23 6AT N7 N7 N 0 1 Y N N -18.361 -12.556 10.229 -4.092 -1.163 2.333 N7 6AT 24 6AT C5 C5 C 0 1 Y N N -19.159 -12.727 9.178 -5.086 -1.315 1.424 C5 6AT 25 6AT C4 C4 C 0 1 Y N N -20.294 -12.051 9.404 -4.746 -0.537 0.305 C4 6AT 26 6AT N3 N3 N 0 1 Y N N -21.281 -12.058 8.479 -5.567 -0.513 -0.741 N3 6AT 27 6AT C2 C2 C 0 1 Y N N -21.138 -12.750 7.331 -6.691 -1.212 -0.731 C2 6AT 28 6AT S2 S2 S 0 1 N N N -22.466 -12.737 6.137 -7.745 -1.147 -2.141 S2 6AT 29 6AT CAA CAA C 0 1 N N N -21.719 -13.469 4.692 -9.074 -2.247 -1.590 CAA 6AT 30 6AT N1 N1 N 0 1 Y N N -19.990 -13.427 7.109 -7.050 -1.960 0.305 N1 6AT 31 6AT C6 C6 C 0 1 Y N N -19.014 -13.412 8.036 -6.294 -2.034 1.394 C6 6AT 32 6AT N6 N6 N 0 1 N N N -17.866 -14.067 7.861 -6.677 -2.817 2.469 N6 6AT 33 6AT H1 H1 H 0 1 N N N -15.910 -9.225 18.994 6.604 -3.952 -0.403 H1 6AT 34 6AT H2 H2 H 0 1 N N N -16.217 -5.595 18.529 8.223 -2.638 -2.772 H2 6AT 35 6AT H3 H3 H 0 1 N N N -15.792 -4.803 15.025 4.188 -1.992 1.544 H3 6AT 36 6AT H4 H4 H 0 1 N N N -16.940 -10.789 14.483 3.754 3.076 -0.983 H4 6AT 37 6AT H5 H5 H 0 1 N N N -19.561 -6.947 12.543 0.306 2.484 1.365 H5 6AT 38 6AT H6 H6 H 0 1 N N N -19.859 -7.874 14.052 0.775 3.523 -0.002 H6 6AT 39 6AT H7 H7 H 0 1 N N N -21.717 -7.692 12.171 -0.657 2.062 -1.506 H7 6AT 40 6AT H8 H8 H 0 1 N N N -21.262 -9.394 14.319 -1.707 3.748 0.773 H8 6AT 41 6AT H9 H9 H 0 1 N N N -23.542 -9.838 13.930 -2.659 4.841 -1.126 H9 6AT 42 6AT H10 H10 H 0 1 N N N -20.436 -11.221 13.140 -3.665 2.532 0.943 H10 6AT 43 6AT H11 H11 H 0 1 N N N -22.527 -11.936 13.907 -4.419 3.735 -1.004 H11 6AT 44 6AT H12 H12 H 0 1 N N N -22.200 -10.751 10.735 -2.901 0.666 -1.311 H12 6AT 45 6AT H13 H13 H 0 1 N N N -18.590 -11.426 12.038 -2.281 -0.072 2.368 H13 6AT 46 6AT H14 H14 H 0 1 N N N -22.458 -13.513 3.879 -9.832 -2.319 -2.370 H14 6AT 47 6AT H15 H15 H 0 1 N N N -20.860 -12.859 4.374 -8.665 -3.237 -1.387 H15 6AT 48 6AT H16 H16 H 0 1 N N N -21.377 -14.487 4.932 -9.524 -1.846 -0.682 H16 6AT 49 6AT H17 H17 H 0 1 N N N -17.878 -14.532 6.976 -7.506 -3.319 2.432 H17 6AT 50 6AT H18 H18 H 0 1 N N N -17.105 -13.419 7.886 -6.116 -2.863 3.259 H18 6AT 51 # # 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 6AT CAA S2 SING N N 1 6AT S2 C2 SING N N 2 6AT N1 C2 DOUB Y N 3 6AT N1 C6 SING Y N 4 6AT C2 N3 SING Y N 5 6AT N6 C6 SING N N 6 6AT C6 C5 DOUB Y N 7 6AT N3 C4 DOUB Y N 8 6AT C5 C4 SING Y N 9 6AT C5 N7 SING Y N 10 6AT C4 N9 SING Y N 11 6AT N7 C8 DOUB Y N 12 6AT N9 C8 SING Y N 13 6AT N9 "C1'" SING N N 14 6AT "O4'" "C1'" SING N N 15 6AT "O4'" "C4'" SING N N 16 6AT "C1'" "C2'" SING N N 17 6AT "C4'" "C5'" SING N N 18 6AT "C4'" "C3'" SING N N 19 6AT "O5'" "C5'" SING N N 20 6AT "O5'" PBF SING N N 21 6AT "C2'" "O2'" SING N N 22 6AT "C2'" "C3'" SING N N 23 6AT OAD PBF DOUB N N 24 6AT "C3'" "O3'" SING N N 25 6AT PBF OAT SING N N 26 6AT PBF OAJ SING N N 27 6AT OAK PBG DOUB N N 28 6AT OAT PBG SING N N 29 6AT PBG OAE SING N N 30 6AT PBG OAS SING N N 31 6AT OAS PBE SING N N 32 6AT OAH PBE DOUB N N 33 6AT PBE OAC SING N N 34 6AT PBE OAI SING N N 35 6AT OAI H1 SING N N 36 6AT OAC H2 SING N N 37 6AT OAE H3 SING N N 38 6AT OAJ H4 SING N N 39 6AT "C5'" H5 SING N N 40 6AT "C5'" H6 SING N N 41 6AT "C4'" H7 SING N N 42 6AT "C3'" H8 SING N N 43 6AT "O3'" H9 SING N N 44 6AT "C2'" H10 SING N N 45 6AT "O2'" H11 SING N N 46 6AT "C1'" H12 SING N N 47 6AT C8 H13 SING N N 48 6AT CAA H14 SING N N 49 6AT CAA H15 SING N N 50 6AT CAA H16 SING N N 51 6AT N6 H17 SING N N 52 6AT N6 H18 SING N N 53 # # 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 6AT SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O" 6AT InChI InChI 1.03 "InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1" 6AT InChIKey InChI 1.03 XNOBOKJVOTYSJV-KQYNXXCUSA-N 6AT SMILES_CANONICAL CACTVS 3.385 "CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1" 6AT SMILES CACTVS 3.385 "CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1" 6AT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N" 6AT SMILES "OpenEye OEToolkits" 1.7.6 "CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)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 6AT "SYSTEMATIC NAME" ACDLabs 12.01 "2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)" 6AT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen 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 6AT "Create component" 2014-04-01 PDBJ 6AT "Initial release" 2014-04-30 RCSB 6AT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6AT _pdbx_chem_comp_synonyms.name "2-methylthio-adenosine-5'-triphosphate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##