data_AMW # _chem_comp.id AMW _chem_comp.name "ADENOSINE MONOTUNGSTATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N5 O7 W" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 500.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AMW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6FIT _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 AMW W W W 0 1 N N N 10.220 18.514 20.891 0.429 0.032 -3.490 W AMW 1 AMW O1W O1W O 0 1 N N N 10.226 19.244 19.354 -1.243 -0.074 -4.004 O1W AMW 2 AMW O2W O2W O 0 1 N N N 11.069 17.044 21.136 0.935 0.773 -5.289 O2W AMW 3 AMW O3W O3W O 0 1 N N N 8.622 17.515 20.507 1.671 -1.521 -3.781 O3W AMW 4 AMW "O5'" O5* O 0 1 N N N 9.337 19.262 22.167 -0.075 -0.709 -1.691 "O5'" AMW 5 AMW "C5'" C5* C 0 1 N N N 9.085 20.439 22.630 -1.024 0.196 -1.123 "C5'" AMW 6 AMW "C4'" C4* C 0 1 N N R 9.423 20.536 24.147 -1.453 -0.312 0.254 "C4'" AMW 7 AMW "O4'" O4* O 0 1 N N N 9.181 21.875 24.764 -0.316 -0.376 1.142 "O4'" AMW 8 AMW "C3'" C3* C 0 1 N N S 8.343 19.560 24.747 -2.420 0.689 0.922 "C3'" AMW 9 AMW "O3'" O3* O 0 1 N N N 8.827 18.750 25.805 -3.775 0.272 0.744 "O3'" AMW 10 AMW "C2'" C2* C 0 1 N N R 7.273 20.532 25.239 -2.031 0.646 2.419 "C2'" AMW 11 AMW "O2'" O2* O 0 1 N N N 6.415 19.933 26.216 -3.136 0.203 3.210 "O2'" AMW 12 AMW "C1'" C1* C 0 1 N N R 8.176 21.655 25.823 -0.873 -0.374 2.474 "C1'" AMW 13 AMW N9 N9 N 0 1 Y N N 7.570 22.995 26.136 0.134 0.051 3.448 N9 AMW 14 AMW C8 C8 C 0 1 Y N N 6.847 23.801 25.292 1.200 0.864 3.203 C8 AMW 15 AMW N7 N7 N 0 1 Y N N 7.359 25.025 25.164 1.890 1.034 4.293 N7 AMW 16 AMW C5 C5 C 0 1 Y N N 7.959 25.154 26.413 1.309 0.347 5.306 C5 AMW 17 AMW C6 C6 C 0 1 Y N N 8.448 26.325 27.158 1.603 0.156 6.667 C6 AMW 18 AMW N6 N6 N 0 1 N N N 8.631 27.519 26.553 2.706 0.760 7.244 N6 AMW 19 AMW N1 N1 N 0 1 Y N N 8.684 26.081 28.474 0.795 -0.613 7.387 N1 AMW 20 AMW C2 C2 C 0 1 Y N N 8.904 24.844 28.963 -0.259 -1.193 6.845 C2 AMW 21 AMW N3 N3 N 0 1 Y N N 8.617 23.690 28.308 -0.570 -1.048 5.574 N3 AMW 22 AMW C4 C4 C 0 1 Y N N 8.090 23.925 27.041 0.179 -0.296 4.775 C4 AMW 23 AMW HOW2 2HOW H 0 0 N N N 11.065 16.636 21.994 0.433 1.592 -5.405 HOW2 AMW 24 AMW HOW3 3HOW H 0 0 N N N 8.618 17.107 21.365 2.533 -1.259 -3.431 HOW3 AMW 25 AMW "H5'1" 1H5* H 0 0 N N N 9.608 21.229 22.043 -1.897 0.263 -1.773 "H5'1" AMW 26 AMW "H5'2" 2H5* H 0 0 N N N 8.031 20.741 22.425 -0.570 1.182 -1.022 "H5'2" AMW 27 AMW "H4'" H4* H 0 1 N N N 10.501 20.319 24.329 -1.922 -1.292 0.167 "H4'" AMW 28 AMW "H3'" H3* H 0 1 N N N 7.987 18.814 23.998 -2.273 1.690 0.517 "H3'" AMW 29 AMW "HO3'" *HO3 H 0 0 N N N 8.175 18.161 26.167 -4.331 0.932 1.180 "HO3'" AMW 30 AMW "H2'" H2* H 0 1 N N N 6.553 20.882 24.462 -1.692 1.626 2.754 "H2'" AMW 31 AMW "HO2'" *HO2 H 0 0 N N N 5.749 20.537 26.522 -3.845 0.848 3.086 "HO2'" AMW 32 AMW "H1'" H1* H 0 1 N N N 8.518 21.296 26.821 -1.251 -1.364 2.729 "H1'" AMW 33 AMW H8 H8 H 0 1 N N N 5.931 23.491 24.761 1.437 1.303 2.245 H8 AMW 34 AMW HN61 1HN6 H 0 0 N N N 8.970 28.330 27.069 2.897 0.624 8.186 HN61 AMW 35 AMW HN62 2HN6 H 0 0 N N N 7.755 27.778 26.099 3.292 1.317 6.707 HN62 AMW 36 AMW H2 H2 H 0 1 N N N 9.349 24.771 29.969 -0.890 -1.811 7.467 H2 AMW 37 # 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 AMW W O1W DOUB N N 1 AMW W O2W SING N N 2 AMW W O3W SING N N 3 AMW W "O5'" SING N N 4 AMW O2W HOW2 SING N N 5 AMW O3W HOW3 SING N N 6 AMW "O5'" "C5'" SING N N 7 AMW "C5'" "C4'" SING N N 8 AMW "C5'" "H5'1" SING N N 9 AMW "C5'" "H5'2" SING N N 10 AMW "C4'" "O4'" SING N N 11 AMW "C4'" "C3'" SING N N 12 AMW "C4'" "H4'" SING N N 13 AMW "O4'" "C1'" SING N N 14 AMW "C3'" "O3'" SING N N 15 AMW "C3'" "C2'" SING N N 16 AMW "C3'" "H3'" SING N N 17 AMW "O3'" "HO3'" SING N N 18 AMW "C2'" "O2'" SING N N 19 AMW "C2'" "C1'" SING N N 20 AMW "C2'" "H2'" SING N N 21 AMW "O2'" "HO2'" SING N N 22 AMW "C1'" N9 SING N N 23 AMW "C1'" "H1'" SING N N 24 AMW N9 C8 SING Y N 25 AMW N9 C4 SING Y N 26 AMW C8 N7 DOUB Y N 27 AMW C8 H8 SING N N 28 AMW N7 C5 SING Y N 29 AMW C5 C6 SING Y N 30 AMW C5 C4 DOUB Y N 31 AMW C6 N6 SING N N 32 AMW C6 N1 DOUB Y N 33 AMW N6 HN61 SING N N 34 AMW N6 HN62 SING N N 35 AMW N1 C2 SING Y N 36 AMW C2 N3 DOUB Y N 37 AMW C2 H2 SING N N 38 AMW N3 C4 SING Y N 39 # 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 AMW SMILES ACDLabs 10.04 "O=[W](O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O" AMW SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(O)=O)[C@@H](O)[C@H]3O" AMW SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[W](O)(O)=O)[CH](O)[CH]3O" AMW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[W](=O)(O)O)O)O)N" AMW SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[W](=O)(O)O)O)O)N" AMW InChI InChI 1.03 "InChI=1S/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);2*1H2;;/q-1;;;;+3/p-2/t4-,6-,7-,10-;;;;/m1..../s1" AMW InChIKey InChI 1.03 FJSJQPRHXPUMLC-KWIZKVQNSA-L # 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 AMW "SYSTEMATIC NAME" ACDLabs 10.04 "(adenosinato-kappaO~5'~)(dihydroxy)oxotungsten" AMW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-dihydroxy-oxo-tungsten" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AMW "Create component" 1999-07-08 RCSB AMW "Modify descriptor" 2011-06-04 RCSB #