data_MSS # _chem_comp.id MSS _chem_comp.name "(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Mo N5 O7 P S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-04 _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 505.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MSS _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 Y _chem_comp.pdbx_model_coordinates_db_code 2BLF _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 MSS N1 N1 N 0 1 Y N N 69.624 13.175 21.096 ? ? ? N1 MSS 1 MSS C2 C2 C 0 1 Y N N 70.357 14.300 20.963 ? ? ? C2 MSS 2 MSS N2 N2 N 0 1 N N N 70.083 15.150 19.959 ? ? ? N2 MSS 3 MSS N3 N3 N 0 1 Y N N 71.391 14.608 21.787 ? ? ? N3 MSS 4 MSS C4 C4 C 0 1 Y N N 71.740 13.808 22.830 ? ? ? C4 MSS 5 MSS O4 O4 O 0 1 N N N 72.694 14.108 23.580 ? ? ? O4 MSS 6 MSS N5 N5 N 0 1 N N N 71.273 11.668 24.020 ? ? ? N5 MSS 7 MSS C6 C6 C 0 1 N N R 70.797 10.302 23.869 ? ? ? C6 MSS 8 MSS C7 C7 C 0 1 N N R 69.394 10.238 23.264 ? ? ? C7 MSS 9 MSS N8 N8 N 0 1 N N N 69.167 11.212 22.234 ? ? ? N8 MSS 10 MSS C9 C9 C 0 1 Y N N 70.973 12.581 23.061 ? ? ? C9 MSS 11 MSS C10 C10 C 0 1 Y N N 69.885 12.318 22.112 ? ? ? C10 MSS 12 MSS "C1'" "C1'" C 0 1 N N N 70.914 9.401 25.071 ? ? ? "C1'" MSS 13 MSS "S1'" "S1'" S 0 1 N N N 72.483 8.892 25.511 ? ? ? "S1'" MSS 14 MSS "C2'" "C2'" C 0 1 N N N 69.805 8.934 25.676 ? ? ? "C2'" MSS 15 MSS "S2'" "S2'" S 0 1 N N N 69.922 7.752 26.900 ? ? ? "S2'" MSS 16 MSS "C3'" "C3'" C 0 1 N N R 68.421 9.394 25.253 ? ? ? "C3'" MSS 17 MSS "O3'" "O3'" O 0 1 N N N 68.410 10.439 24.259 ? ? ? "O3'" MSS 18 MSS "C4'" "C4'" C 0 1 N N N 67.621 9.892 26.435 ? ? ? "C4'" MSS 19 MSS "O4'" "O4'" O 0 1 N N N 66.338 10.349 25.969 ? ? ? "O4'" MSS 20 MSS P P P 0 1 N N N 65.442 11.276 26.940 ? ? ? P MSS 21 MSS O1P O1P O 0 1 N N N 66.326 12.426 27.334 ? ? ? O1P MSS 22 MSS O2P O2P O 0 1 N N N 65.104 10.322 28.096 ? ? ? O2P MSS 23 MSS O3P O3P O 0 1 N N N 64.205 11.587 26.179 ? ? ? O3P MSS 24 MSS MOM1 MOM1 MO 0 0 N N N 72.282 7.090 27.084 ? ? ? MOM1 MSS 25 MSS OM1 OM1 O 0 1 N N N 72.591 5.619 26.201 ? ? ? OM1 MSS 26 MSS H2N1 1H2N H 0 0 N N N 70.637 16.000 19.858 ? ? ? H2N1 MSS 27 MSS H2N2 2H2N H 0 0 N N N 69.306 14.919 19.340 ? ? ? H2N2 MSS 28 MSS H3 H3 H 0 1 N N N 71.921 15.463 21.619 ? ? ? H3 MSS 29 MSS H5 H5 H 0 1 N N N 71.825 11.936 24.835 ? ? ? H5 MSS 30 MSS H6 H6 H 0 1 N N N 71.464 9.847 23.100 ? ? ? H6 MSS 31 MSS H7 H7 H 0 1 N N N 69.247 9.223 22.826 ? ? ? H7 MSS 32 MSS H8 H8 H 0 1 N N N 68.417 11.044 21.564 ? ? ? H8 MSS 33 MSS "H3'" "H3'" H 0 1 N N N 67.886 8.514 24.827 ? ? ? "H3'" MSS 34 MSS "H4'1" "1H4'" H 0 0 N N N 68.164 10.672 27.018 ? ? ? "H4'1" MSS 35 MSS "H4'2" "2H4'" H 0 0 N N N 67.533 9.127 27.242 ? ? ? "H4'2" MSS 36 MSS HP1 1HP H 0 1 N N N 65.798 12.971 27.905 ? ? ? HP1 MSS 37 MSS HP2 2HP H 0 1 N N N 64.576 10.867 28.667 ? ? ? HP2 MSS 38 # # 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 MSS N1 C2 DOUB Y N 1 MSS N1 C10 SING Y N 2 MSS C2 N2 SING N N 3 MSS C2 N3 SING Y N 4 MSS N2 H2N1 SING N N 5 MSS N2 H2N2 SING N N 6 MSS N3 C4 SING Y N 7 MSS N3 H3 SING N N 8 MSS C4 O4 DOUB N N 9 MSS C4 C9 SING Y N 10 MSS N5 C6 SING N N 11 MSS N5 C9 SING N N 12 MSS N5 H5 SING N N 13 MSS C6 C7 SING N N 14 MSS C6 "C1'" SING N N 15 MSS C6 H6 SING N N 16 MSS C7 N8 SING N N 17 MSS C7 "O3'" SING N N 18 MSS C7 H7 SING N N 19 MSS N8 C10 SING N N 20 MSS N8 H8 SING N N 21 MSS C9 C10 DOUB Y N 22 MSS "C1'" "S1'" SING N N 23 MSS "C1'" "C2'" DOUB N N 24 MSS "S1'" MOM1 SING N N 25 MSS "C2'" "S2'" SING N N 26 MSS "C2'" "C3'" SING N N 27 MSS "S2'" MOM1 SING N N 28 MSS "C3'" "O3'" SING N N 29 MSS "C3'" "C4'" SING N N 30 MSS "C3'" "H3'" SING N N 31 MSS "C4'" "O4'" SING N N 32 MSS "C4'" "H4'1" SING N N 33 MSS "C4'" "H4'2" SING N N 34 MSS "O4'" P SING N N 35 MSS P O1P SING N N 36 MSS P O2P SING N N 37 MSS P O3P DOUB N N 38 MSS O1P HP1 SING N N 39 MSS O2P HP2 SING N N 40 MSS MOM1 OM1 DOUB N N 41 # # 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 MSS SMILES ACDLabs 10.04 "O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4NC3C=1S[Mo](=O)SC=12" MSS SMILES_CANONICAL CACTVS 3.341 "NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1" MSS SMILES CACTVS 3.341 "NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1" MSS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O" MSS SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O" MSS InChI InChI 1.03 "InChI=1S/C10H14N5O6PS2.Mo.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;+2;/p-2/t2-,3+,9-;;/m1../s1" MSS InChIKey InChI 1.03 BDXDYZBRBRKVRM-MRZGRPIRSA-L # _pdbx_chem_comp_identifier.comp_id MSS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "oxo(phosphate)molybdenum" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MSS "Create component" 2005-03-04 EBI MSS "Modify descriptor" 2011-06-04 RCSB ##