data_MTQ # _chem_comp.id MTQ _chem_comp.name "(MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI)" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C10 H8 Mo N5 O8 P S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 517.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MTQ _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 1OGP _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 MTQ N1 N1 N 0 1 N N N 16.886 107.749 36.351 -4.902 -2.384 -0.113 N1 MTQ 1 MTQ C2 C2 C 0 1 N N N 15.836 108.361 35.709 -6.086 -1.802 0.044 C2 MTQ 2 MTQ N2 N2 N 0 1 N N N 16.034 109.061 34.657 -7.217 -2.590 -0.017 N2 MTQ 3 MTQ N3 N3 N 0 1 N N N 14.626 108.282 36.143 -6.235 -0.505 0.256 N3 MTQ 4 MTQ C4 C4 C 0 1 N N N 14.306 107.563 37.286 -5.173 0.311 0.319 C4 MTQ 5 MTQ O4 O4 O 0 1 N N N 13.133 107.448 37.862 -5.306 1.509 0.528 O4 MTQ 6 MTQ N5 N5 N 0 1 N N N 15.149 106.143 39.266 -2.732 0.447 0.149 N5 MTQ 7 MTQ C6 C6 C 0 1 N N N 16.173 105.252 39.990 -1.587 -0.050 -0.230 C6 MTQ 8 MTQ C7 C7 C 0 1 N N R 17.591 105.463 39.271 -1.455 -1.447 -0.763 C7 MTQ 9 MTQ N8 N8 N 0 1 N N N 17.729 106.285 38.123 -2.541 -2.276 -0.212 N8 MTQ 10 MTQ C9 C9 C 0 1 N N N 15.371 106.909 38.031 -3.848 -0.285 0.127 C9 MTQ 11 MTQ C10 C10 C 0 1 N N N 16.809 107.022 37.472 -3.782 -1.684 -0.072 C10 MTQ 12 MTQ "C1'" "C1'" C 0 1 N N N 16.089 104.819 41.343 -0.405 0.796 -0.156 "C1'" MTQ 13 MTQ "S1'" "S1'" S 0 1 N N N 15.238 105.429 42.676 -0.763 2.493 0.316 "S1'" MTQ 14 MTQ "C2'" "C2'" C 0 1 N N N 16.730 103.560 41.189 0.823 0.190 -0.405 "C2'" MTQ 15 MTQ "S2'" "S2'" S 0 1 N N N 16.603 102.598 42.705 2.417 1.010 -0.593 "S2'" MTQ 16 MTQ "C3'" "C3'" C 0 1 N N N 17.421 103.166 39.752 0.893 -1.205 -0.501 "C3'" MTQ 17 MTQ "O3'" "O3'" O 0 1 N N N 17.395 104.172 38.664 -0.179 -1.980 -0.318 "O3'" MTQ 18 MTQ "C4'" "C4'" C 0 1 N N N 16.997 101.963 39.235 2.216 -1.851 -0.822 "C4'" MTQ 19 MTQ "O4'" "O4'" O 0 1 N N N 17.898 101.419 38.206 2.644 -2.638 0.292 "O4'" MTQ 20 MTQ P P P 0 1 N N N 17.325 100.408 37.415 4.021 -3.472 0.298 P MTQ 21 MTQ O1P O1P O 0 1 N N N 16.060 100.525 36.924 5.149 -2.565 -0.010 O1P MTQ 22 MTQ O2P O2P O 0 1 N N N 18.046 100.533 36.223 4.243 -4.129 1.751 O2P MTQ 23 MTQ O3P O3P O 0 1 N N N 17.432 99.085 38.163 3.949 -4.635 -0.812 O3P MTQ 24 MTQ MOM1 MOM1 MO 0 0 N N N 15.717 103.817 44.385 1.551 3.198 0.042 MOM1 MTQ 25 MTQ OM1 OM1 O 0 1 N N N 14.047 103.769 44.653 2.242 3.766 1.539 OM1 MTQ 26 MTQ OM2 OM2 O 0 1 N N N 16.978 104.326 45.466 1.730 4.369 -1.237 OM2 MTQ 27 MTQ H2L H2L H 0 1 N Y N 15.174 109.437 34.312 -7.135 -3.545 -0.171 H2L MTQ 28 MTQ H2 H2 H 0 1 N N N 16.929 109.212 34.236 -8.093 -2.190 0.095 H2 MTQ 29 MTQ H7 H7 H 0 1 N N N 18.378 105.845 39.938 -1.508 -1.438 -1.851 H7 MTQ 30 MTQ H8 H8 H 0 1 N N N 18.651 106.323 37.738 -2.392 -3.200 0.041 H8 MTQ 31 MTQ "H4'1" "H4'1" H 0 0 N N N 16.939 101.237 40.059 2.105 -2.490 -1.698 "H4'1" MTQ 32 MTQ "H4'2" "H4'2" H 0 0 N N N 16.022 102.138 38.757 2.957 -1.079 -1.027 "H4'2" MTQ 33 MTQ H2P H2P H 0 1 N N N 17.443 100.561 35.489 5.056 -4.648 1.828 H2P MTQ 34 MTQ H3P H3P H 0 1 N N N 17.454 98.369 37.539 3.231 -5.268 -0.673 H3P MTQ 35 # 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 MTQ N1 C2 SING N N 1 MTQ N1 C10 DOUB N N 2 MTQ C2 N2 SING N N 3 MTQ C2 N3 DOUB N N 4 MTQ N3 C4 SING N N 5 MTQ C4 O4 DOUB N N 6 MTQ C4 C9 SING N N 7 MTQ N5 C6 SING N N 8 MTQ N5 C9 DOUB N N 9 MTQ C6 C7 SING N N 10 MTQ C6 "C1'" DOUB N N 11 MTQ C7 N8 SING N N 12 MTQ C7 "O3'" SING N N 13 MTQ N8 C10 SING N N 14 MTQ C9 C10 SING N N 15 MTQ "C1'" "S1'" SING N N 16 MTQ "C1'" "C2'" SING N N 17 MTQ "S1'" MOM1 SING N N 18 MTQ "C2'" "S2'" SING N N 19 MTQ "C2'" "C3'" DOUB N N 20 MTQ "S2'" MOM1 SING N N 21 MTQ "C3'" "O3'" SING N N 22 MTQ "C3'" "C4'" SING N N 23 MTQ "C4'" "O4'" SING N N 24 MTQ "O4'" P SING N N 25 MTQ P O1P DOUB N N 26 MTQ P O2P SING N N 27 MTQ P O3P SING N N 28 MTQ MOM1 OM1 DOUB N N 29 MTQ N2 H2L SING N N 30 MTQ N2 H2 SING N N 31 MTQ C7 H7 SING N N 32 MTQ N8 H8 SING N N 33 MTQ MOM1 OM2 DOUB N N 34 MTQ "C4'" "H4'1" SING N N 35 MTQ "C4'" "H4'2" SING N N 36 MTQ O2P H2P SING N N 37 MTQ O3P H3P SING N N 38 # 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 MTQ SMILES ACDLabs 10.04 "O=C2N=C(N=C3NC4OC(=C1S[Mo](=O)(=O)SC1=C4N=C23)COP(=O)(O)O)N" MTQ SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)C2=NC3=C4S[Mo](=O)(=O)SC4=C(CO[P](O)(O)=O)O[C@H]3NC2=N1" MTQ SMILES CACTVS 3.341 "NC1=NC(=O)C2=NC3=C4S[Mo](=O)(=O)SC4=C(CO[P](O)(O)=O)O[CH]3NC2=N1" MTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo](=O)(=O)S2)OP(=O)(O)O" MTQ SMILES "OpenEye OEToolkits" 1.5.0 "C(C1=C2C(=C3C(O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo](=O)(=O)S2)OP(=O)(O)O" MTQ InChI InChI 1.03 "InChI=1S/C10H10N5O6PS2.Mo.2O/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;;;/h9,23-24H,1H2,(H2,17,18,19)(H3,11,13,14,15,16);;;/q;+2;;/p-2/t9-;;;/m1.../s1" MTQ InChIKey InChI 1.03 IXNYCVJPVGNGQC-NRYJBHHQSA-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 MTQ "SYSTEMATIC NAME" ACDLabs 10.04 "dioxo(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 MTQ "Create component" 2003-05-08 EBI MTQ "Modify descriptor" 2011-06-04 RCSB #