data_MTV
# 
_chem_comp.id                                    MTV 
_chem_comp.name                                  (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 Mo N5 O8 P S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2005-01-21 
_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                        518.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTV 
_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        ? 
_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 
MTV N1     N1     N  0  1 N N N 53.238 -0.263 106.584 -4.936 -2.345 -0.093 N1     MTV 1  
MTV C2     C2     C  0  1 N N N 53.160 -0.320 105.244 -6.114 -1.750 0.064  C2     MTV 2  
MTV N2     N2     N  0  1 N N N 54.153 -0.945 104.595 -7.252 -2.527 0.011  N2     MTV 3  
MTV N3     N3     N  0  1 N N N 52.121 0.213  104.555 -6.249 -0.451 0.267  N3     MTV 4  
MTV C4     C4     C  0  1 N N N 51.086 0.830  105.145 -5.178 0.356  0.321  C4     MTV 5  
MTV O4     O4     O  0  1 N N N 50.113 1.318  104.312 -5.298 1.556  0.523  O4     MTV 6  
MTV N5     N5     N  0  1 N N N 50.168 1.582  107.297 -2.737 0.466  0.144  N5     MTV 7  
MTV C6     C6     C  0  1 N N N 50.272 1.679  108.613 -1.598 -0.046 -0.235 C6     MTV 8  
MTV C7     C7     C  0  1 N N R 51.291 1.030  109.379 -1.482 -1.448 -0.759 C7     MTV 9  
MTV N8     N8     N  0  1 N N N 52.345 0.424  108.585 -2.575 -2.261 -0.200 N8     MTV 10 
MTV C9     C9     C  0  1 N N N 51.104 0.965  106.552 -3.859 -0.255 0.130  C9     MTV 11 
MTV C10    C10    C  0  1 N N N 52.256 0.353  107.258 -3.809 -1.656 -0.060 C10    MTV 12 
MTV "C1'"  "C1'"  C  0  1 N N N 49.285 2.369  109.500 -0.407 0.789  -0.170 "C1'"  MTV 13 
MTV "S1'"  "S1'"  S  0  1 N N N 48.854 3.950  109.157 -0.747 2.492  0.292  "S1'"  MTV 14 
MTV "C2'"  "C2'"  C  0  1 N N N 48.786 1.751  110.526 0.815  0.168  -0.419 "C2'"  MTV 15 
MTV "S2'"  "S2'"  S  0  1 N N N 47.633 2.494  111.504 2.416  0.971  -0.616 "S2'"  MTV 16 
MTV "C3'"  "C3'"  C  0  1 N N N 49.218 0.360  110.548 0.869  -1.228 -0.506 "C3'"  MTV 17 
MTV "O3'"  "O3'"  O  0  1 N N N 50.513 -0.052 109.980 -0.210 -1.991 -0.314 "O3'"  MTV 18 
MTV "C4'"  "C4'"  C  0  1 N N N 48.323 -0.508 110.997 2.185  -1.889 -0.826 "C4'"  MTV 19 
MTV "O4'"  "O4'"  O  0  1 N N N 48.690 -1.873 111.019 2.608  -2.673 0.292  "O4'"  MTV 20 
MTV P      P      P  0  1 N N N 47.589 -2.978 111.102 3.977  -3.521 0.300  P      MTV 21 
MTV O1P    O1P    O  0  1 N N N 46.707 -2.713 112.300 5.113  -2.627 -0.018 O1P    MTV 22 
MTV O2P    O2P    O  0  1 N N N 48.439 -4.229 111.215 4.197  -4.171 1.756  O2P    MTV 23 
MTV O3P    O3P    O  0  1 N N N 46.959 -2.825 109.717 3.890  -4.691 -0.803 O3P    MTV 24 
MTV MOM1   MOM1   MO -1 0 N N N 47.482 4.770  110.879 1.574  3.172  0.007  MOM1   MTV 25 
MTV OM1    OM1    O  0  1 N N N 48.456 5.820  112.242 1.761  4.332  -1.281 OM1    MTV 26 
MTV OM2    OM2    O  0  1 N N N 46.783 6.011  109.367 2.379  3.826  1.717  OM2    MTV 27 
MTV H21N   H21N   H  0  0 N N N 53.982 -0.921 103.610 -7.181 -3.483 -0.137 H21N   MTV 28 
MTV H22N   H22N   H  0  0 N N N 54.946 -1.371 105.031 -8.124 -2.118 0.122  H22N   MTV 29 
MTV H7     H7     H  0  1 N N N 51.809 1.732  110.049 -1.538 -1.446 -1.847 H7     MTV 30 
MTV H8     H8     H  0  1 N N N 53.153 0.053  109.043 -2.434 -3.186 0.059  H8     MTV 31 
MTV "H4'1" "H4'1" H  0  0 N N N 48.094 -0.222 112.034 2.065  -2.533 -1.697 "H4'1" MTV 32 
MTV "H4'2" "H4'2" H  0  0 N N N 47.487 -0.449 110.284 2.933  -1.126 -1.038 "H4'2" MTV 33 
MTV H2P    H2P    H  0  1 N N N 48.617 -4.571 110.347 5.004  -4.697 1.834  H2P    MTV 34 
MTV H3P    H3P    H  0  1 N N N 46.013 -2.793 109.801 3.166  -5.316 -0.657 H3P    MTV 35 
MTV HM11   HM11   H  0  0 N N N 46.676 6.893  109.704 3.301  4.104  1.636  HM11   MTV 36 
# 
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 
MTV N1    C2     SING N N 1  
MTV C2    N2     SING N N 2  
MTV C2    N3     DOUB N N 3  
MTV N3    C4     SING N N 4  
MTV C4    O4     DOUB N N 5  
MTV N5    C6     SING N N 6  
MTV C6    C7     SING N N 7  
MTV C7    N8     SING N N 8  
MTV C4    C9     SING N N 9  
MTV N5    C9     DOUB N N 10 
MTV N1    C10    DOUB N N 11 
MTV N8    C10    SING N N 12 
MTV C9    C10    SING N N 13 
MTV C6    "C1'"  DOUB N N 14 
MTV "C1'" "S1'"  SING N N 15 
MTV "C1'" "C2'"  SING N N 16 
MTV "C2'" "S2'"  SING N N 17 
MTV "C2'" "C3'"  DOUB N N 18 
MTV C7    "O3'"  SING N N 19 
MTV "C3'" "O3'"  SING N N 20 
MTV "C3'" "C4'"  SING N N 21 
MTV "C4'" "O4'"  SING N N 22 
MTV "O4'" P      SING N N 23 
MTV P     O1P    DOUB N N 24 
MTV P     O2P    SING N N 25 
MTV P     O3P    SING N N 26 
MTV "S1'" MOM1   SING N N 27 
MTV "S2'" MOM1   SING N N 28 
MTV C7    H7     SING N N 29 
MTV N8    H8     SING N N 30 
MTV MOM1  OM1    DOUB N N 31 
MTV MOM1  OM2    SING N N 32 
MTV "C4'" "H4'1" SING N N 33 
MTV "C4'" "H4'2" SING N N 34 
MTV N2    H21N   SING N N 35 
MTV N2    H22N   SING N N 36 
MTV O2P   H2P    SING N N 37 
MTV O3P   H3P    SING N N 38 
MTV OM2   HM11   SING N 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 
MTV SMILES           ACDLabs              10.04 O=C2N=C(N=C3NC4OC(=C1S[Mo-](=O)(SC1=C4N=C23)O)COP(=O)(O)O)N 
MTV InChI            InChI                1.02b 
;InChI=1/C10H10N5O6PS2.Mo.H2O.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;;;/h9,23-24H,1H2,(H2,17,18,19)(H3,11,13,14,15,16);;1H2;/q;+2;;/p-3/t9-;;;/m1.../s1/fC10H8N5O6PS2.Mo.HO.O/h23-24h,13,17-18H,11H2;;1h;/q-2;m;-1;/rC10H9MoN5O8PS2/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/h9,18H,1H2,(H2,20,21,22)(H3,12,14,15,16,17)/q-1/t9-/m1/s1/f/h14,20-21H,12H2
;
MTV InChIKey         InChI                1.02b LHAIYTXZRHTNKS-YYFFFMNHDE 
MTV 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 
MTV SMILES           CACTVS               3.341 NC1=NC(=O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[CH]3NC2=N1 
MTV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo@-](=O)(S2)O)OP(=O)(O)O 
MTV SMILES           "OpenEye OEToolkits" 1.5.0 C(C1=C2C(=C3C(O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo-](=O)(S2)O)OP(=O)(O)O 
# 
_pdbx_chem_comp_identifier.comp_id           MTV 
_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        hydroxy(oxo)(phosphate)molibdate(1-) 
# 
