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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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/fC10H8N5O6PS2.Mo.2O/h23-24h,13,17-18H,11H2;;;/q-2;m;;/rC10H8MoN5O8PS2/c12-10-15-7-4(8(17)16-10)13-3-6-5(26-11(18,19)27-6)2(24-9(3)14-7)1-23-25(20,21)22/h9H,1H2,(H2,20,21,22)(H3,12,14,15,16,17)/t9-/m1/s1/f/h14,20-21H,12H2
;
MTQ InChIKey         InChI                1.02b IXNYCVJPVGNGQC-MUZGPZJODT 
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 
# 
_pdbx_chem_comp_identifier.comp_id           MTQ 
_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        dioxo(phosphate)molybdenum 
# 
