data_PTT
# 
_chem_comp.id                                    PTT 
_chem_comp.name                                  TUNGSTOPTERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 Mg N10 O13 P2 S4 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                    2008-10-14 
_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                        1023.835 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PTT 
_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        1B25 
_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 
PTT C1   C1   C  0 1 N N R 52.283 27.023 93.376 1.768  1.660  -3.346 C1   PTT 1  
PTT C2   C2   C  0 1 N N R 51.177 27.574 92.445 2.850  0.633  -3.098 C2   PTT 2  
PTT C3   C3   C  0 1 N N N 51.856 27.998 91.122 2.543  -0.415 -2.040 C3   PTT 3  
PTT S3   S3   S  0 1 N N N 53.043 26.933 90.447 0.903  -1.051 -1.967 S3   PTT 4  
PTT C4   C4   C  0 1 N N N 51.692 29.240 90.626 3.458  -0.863 -1.225 C4   PTT 5  
PTT S4   S4   S  0 1 N N N 52.406 29.759 89.143 3.095  -2.089 -0.028 S4   PTT 6  
PTT W1   W1   W  0 1 N N N 53.918 27.970 88.386 0.778  -2.706 -0.227 W1   PTT 7  
PTT C5   C5   C  0 1 N N R 50.766 30.300 91.268 4.880  -0.301 -1.312 C5   PTT 8  
PTT N6   N6   N  0 1 N N N 51.592 31.285 91.970 5.589  -0.398 -0.057 N6   PTT 9  
PTT C7   C7   C  0 1 Y N N 50.870 32.269 92.546 5.154  0.561  0.863  C7   PTT 10 
PTT C8   C8   C  0 1 Y N N 51.271 33.630 92.599 5.482  0.389  2.211  C8   PTT 11 
PTT O8   O8   O  0 1 N N N 52.489 33.999 92.097 6.202  -0.689 2.612  O8   PTT 12 
PTT N9   N9   N  0 1 Y N N 50.502 34.506 93.284 5.084  1.300  3.093  N9   PTT 13 
PTT C10  C10  C  0 1 Y N N 49.371 34.152 93.973 4.383  2.358  2.719  C10  PTT 14 
PTT N10  N10  N  0 1 N N N 48.574 35.050 94.585 4.002  3.290  3.672  N10  PTT 15 
PTT N11  N11  N  0 1 Y N N 48.975 32.864 93.947 4.037  2.547  1.454  N11  PTT 16 
PTT C12  C12  C  0 1 Y N N 49.669 31.931 93.238 4.392  1.673  0.518  C12  PTT 17 
PTT N13  N13  N  0 1 N N N 49.305 30.645 93.257 4.000  1.879  -0.809 N13  PTT 18 
PTT C14  C14  C  0 1 N N R 50.067 29.660 92.505 4.790  1.140  -1.817 C14  PTT 19 
PTT O2   O2   O  0 1 N N N 50.883 28.734 93.159 4.136  1.139  -3.066 O2   PTT 20 
PTT C21  C21  C  0 1 N N R 56.773 29.861 92.032 -1.720 1.539  2.261  C21  PTT 21 
PTT C22  C22  C  0 1 N N R 57.778 29.225 91.051 -2.324 0.134  2.237  C22  PTT 22 
PTT C23  C23  C  0 1 N N N 56.805 28.500 90.080 -1.664 -0.866 1.302  C23  PTT 23 
PTT S23  S23  S  0 1 N N N 55.770 29.492 89.094 0.095  -0.986 1.303  S23  PTT 24 
PTT C24  C24  C  0 1 N N N 56.761 27.109 89.954 -2.370 -1.674 0.553  C24  PTT 25 
PTT S24  S24  S  0 1 N N N 55.659 26.306 88.849 -1.608 -2.844 -0.510 S24  PTT 26 
PTT C25  C25  C  0 1 N N R 57.707 26.206 90.735 -3.916 -1.653 0.607  C25  PTT 27 
PTT N26  N26  N  0 1 N N N 57.076 25.854 92.013 -4.386 -0.722 -0.440 N26  PTT 28 
PTT C27  C27  C  0 1 Y N N 57.990 25.330 92.915 -5.702 -0.212 -0.306 C27  PTT 29 
PTT C28  C28  C  0 1 Y N N 57.616 24.512 94.012 -6.331 0.426  -1.381 C28  PTT 30 
PTT O28  O28  O  0 1 N N N 56.303 24.145 94.167 -5.764 0.543  -2.457 O28  PTT 31 
PTT N29  N29  N  0 1 Y N N 58.574 24.020 94.818 -7.578 0.908  -1.201 N29  PTT 32 
PTT C30  C30  C  0 1 Y N N 59.914 24.119 94.565 -8.214 0.751  -0.008 C30  PTT 33 
PTT N30  N30  N  0 1 N N N 60.770 23.561 95.455 -9.490 1.231  0.142  N30  PTT 34 
PTT N31  N31  N  0 1 Y N N 60.353 24.853 93.527 -7.629 0.147  1.007  N31  PTT 35 
PTT C32  C32  C  0 1 Y N N 59.434 25.489 92.756 -6.382 -0.323 0.896  C32  PTT 36 
PTT N33  N33  N  0 1 N N N 59.869 26.425 91.906 -5.764 -0.922 1.988  N33  PTT 37 
PTT C34  C34  C  0 1 N N R 58.950 27.116 91.022 -4.295 -1.017 1.955  C34  PTT 38 
PTT O22  O22  O  0 1 N N N 58.633 28.312 91.688 -3.708 0.276  1.970  O22  PTT 39 
PTT P1   P1   P  0 1 N N N 52.412 26.800 96.010 1.421  3.009  -2.103 P1   PTT 40 
PTT P2   P2   P  0 1 N N N 56.962 31.214 94.256 -2.224 2.803  0.978  P2   PTT 41 
PTT MG1  MG1  MG 0 0 N N N 54.640 29.207 95.525 -0.135 1.392  -0.303 MG1  PTT 42 
PTT CA1  CA1  C  0 1 N N N 54.074 35.199 91.395 6.372  -0.569 4.026  CA1  PTT 43 
PTT O1P  O1P  O  0 1 N N N 52.894 28.288 95.995 1.554  2.031  -0.700 O1P  PTT 44 
PTT O2P  O2P  O  0 1 N N N 51.369 26.609 97.166 0.054  2.485  -2.067 O2P  PTT 45 
PTT O3P  O3P  O  0 1 N N N 53.571 25.855 96.031 0.871  4.518  -1.470 O3P  PTT 46 
PTT O4P  O4P  O  0 1 N N N 51.680 26.581 94.596 2.204  2.993  -3.631 O4P  PTT 47 
PTT O5P  O5P  O  0 1 N N N 56.414 30.045 95.122 -1.820 1.213  0.458  O5P  PTT 48 
PTT O6P  O6P  O  0 1 N N N 58.084 32.074 94.886 -1.652 4.391  1.343  O6P  PTT 49 
PTT O7P  O7P  O  0 1 N N N 55.811 32.048 93.911 -2.596 2.925  -0.432 O7P  PTT 50 
PTT O8P  O8P  O  0 1 N N N 57.567 30.659 92.942 -2.744 2.486  2.582  O8P  PTT 51 
PTT OX1  OX1  O  0 1 N N N 53.825 28.861 86.469 -0.637 -4.074 -0.583 OX1  PTT 52 
PTT H1   H1   H  0 1 N N N 53.016 27.048 92.536 0.909  1.303  -3.930 H1   PTT 53 
PTT H2   H2   H  0 1 N N N 50.324 26.895 92.211 2.841  0.025  -4.066 H2   PTT 54 
PTT H5   H5   H  0 1 N N N 50.099 30.695 90.466 5.427  -0.883 -2.055 H5   PTT 55 
PTT HN6  HN6  H  0 1 N N N 52.302 31.671 91.348 5.365  -1.301 0.333  HN6  PTT 56 
PTT H101 1H10 H  0 0 N N N 47.732 34.786 95.097 4.250  3.163  4.601  H101 PTT 57 
PTT H102 2H10 H  0 0 N N N 48.302 35.742 93.887 3.488  4.069  3.409  H102 PTT 58 
PTT H13  H13  H  0 1 N N N 48.327 30.582 92.971 3.265  2.464  -1.050 H13  PTT 59 
PTT H14  H14  H  0 1 N N N 49.244 28.973 92.195 5.801  1.564  -1.898 H14  PTT 60 
PTT H21  H21  H  0 1 N N N 55.919 29.420 91.465 -0.755 1.647  2.739  H21  PTT 61 
PTT H22  H22  H  0 1 N N N 58.470 29.954 90.569 -2.243 -0.263 3.269  H22  PTT 62 
PTT H25  H25  H  0 1 N N N 57.965 25.267 90.191 -4.339 -2.639 0.495  H25  PTT 63 
PTT H26  H26  H  0 1 N N N 56.287 25.222 91.875 -3.820 -0.471 -1.186 H26  PTT 64 
PTT H29  H29  H  0 1 N N N 58.267 23.545 95.667 -8.025 1.371  -1.927 H29  PTT 65 
PTT H301 1H30 H  0 0 N N N 61.769 23.634 95.266 -9.930 1.678  -0.598 H301 PTT 66 
PTT H302 2H30 H  0 0 N N N 60.525 22.579 95.584 -9.953 1.125  0.988  H302 PTT 67 
PTT H33  H33  H  0 1 N N N 60.609 26.015 91.336 -6.277 -1.261 2.739  H33  PTT 68 
PTT H34  H34  H  0 1 N N N 59.379 27.345 90.018 -3.932 -1.625 2.769  H34  PTT 69 
PTT HA11 1HA1 H  0 0 N N N 55.066 35.499 90.985 6.903  0.356  4.251  HA11 PTT 70 
PTT HA12 2HA1 H  0 0 N N N 53.472 35.728 90.619 5.396  -0.554 4.510  HA12 PTT 71 
PTT HA13 3HA1 H  0 0 N N N 54.132 35.842 92.303 6.948  -1.418 4.396  HA13 PTT 72 
PTT HOP3 3HOP H  0 0 N N N 53.617 25.775 96.976 1.267  4.614  -0.593 HOP3 PTT 73 
PTT HOP7 7HOP H  0 0 N N N 55.879 32.540 94.720 ?      ?      ?      HOP7 PTT 74 
PTT HX1  HX1  H  0 1 N N N 54.161 29.260 85.675 -0.449 -4.828 -0.006 HX1  PTT 75 
PTT HC1  HC1  H  0 1 N N N 56.110 30.252 92.818 ?      ?      ?      HC1  PTT 76 
PTT HC2  HC2  H  0 1 N N N 53.038 26.913 94.168 ?      ?      ?      HC2  PTT 77 
# 
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 
PTT C1  C2   SING N N 1  
PTT C1  O4P  SING N N 2  
PTT C1  H1   SING N N 3  
PTT C2  C3   SING N N 4  
PTT C2  O2   SING N N 5  
PTT C2  H2   SING N N 6  
PTT C3  S3   SING N N 7  
PTT C3  C4   DOUB N N 8  
PTT S3  W1   SING N N 9  
PTT C4  S4   SING N N 10 
PTT C4  C5   SING N N 11 
PTT S4  W1   SING N N 12 
PTT W1  S23  SING N N 13 
PTT W1  S24  SING N N 14 
PTT W1  OX1  SING N N 15 
PTT C5  N6   SING N N 16 
PTT C5  C14  SING N N 17 
PTT C5  H5   SING N N 18 
PTT N6  C7   SING N N 19 
PTT N6  HN6  SING N N 20 
PTT C7  C8   SING Y N 21 
PTT C7  C12  DOUB Y N 22 
PTT C8  O8   SING N N 23 
PTT C8  N9   DOUB Y N 24 
PTT O8  CA1  SING N N 25 
PTT N9  C10  SING Y N 26 
PTT C10 N10  SING N N 27 
PTT C10 N11  DOUB Y N 28 
PTT N10 H101 SING N N 29 
PTT N10 H102 SING N N 30 
PTT N11 C12  SING Y N 31 
PTT C12 N13  SING N N 32 
PTT N13 C14  SING N N 33 
PTT N13 H13  SING N N 34 
PTT C14 O2   SING N N 35 
PTT C14 H14  SING N N 36 
PTT C21 C22  SING N N 37 
PTT C21 O8P  SING N N 38 
PTT C21 H21  SING N N 39 
PTT C22 C23  SING N N 40 
PTT C22 O22  SING N N 41 
PTT C22 H22  SING N N 42 
PTT C23 S23  SING N N 43 
PTT C23 C24  DOUB N N 44 
PTT C24 S24  SING N N 45 
PTT C24 C25  SING N N 46 
PTT C25 N26  SING N N 47 
PTT C25 C34  SING N N 48 
PTT C25 H25  SING N N 49 
PTT N26 C27  SING N N 50 
PTT N26 H26  SING N N 51 
PTT C27 C28  SING Y N 52 
PTT C27 C32  DOUB Y N 53 
PTT C28 O28  DOUB N N 54 
PTT C28 N29  SING Y N 55 
PTT N29 C30  SING Y N 56 
PTT N29 H29  SING N N 57 
PTT C30 N30  SING N N 58 
PTT C30 N31  DOUB Y N 59 
PTT N30 H301 SING N N 60 
PTT N30 H302 SING N N 61 
PTT N31 C32  SING Y N 62 
PTT C32 N33  SING N N 63 
PTT N33 C34  SING N N 64 
PTT N33 H33  SING N N 65 
PTT C34 O22  SING N N 66 
PTT C34 H34  SING N N 67 
PTT P1  O1P  SING N N 68 
PTT P1  O2P  DOUB N N 69 
PTT P1  O3P  SING N N 70 
PTT P1  O4P  SING N N 71 
PTT P2  O5P  SING N N 72 
PTT P2  O6P  DOUB N N 73 
PTT P2  O7P  SING N N 74 
PTT P2  O8P  SING N N 75 
PTT MG1 O1P  SING N N 76 
PTT MG1 O5P  SING N N 77 
PTT CA1 HA11 SING N N 78 
PTT CA1 HA12 SING N N 79 
PTT CA1 HA13 SING N N 80 
PTT O3P HOP3 SING N N 81 
PTT O7P HOP7 SING N N 82 
PTT OX1 HX1  SING N N 83 
PTT HC1 C21  SING N N 84 
PTT HC2 C1   SING N N 85 
# 
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 
PTT SMILES           ACDLabs              10.04 O=P7(O)OCC2OC8Nc9nc(nc(OC)c9NC8C=1S[W]3(SC=12)(SC4=C(S3)C(OC5NC=6N=C(N)NC(=O)C=6NC45)COP(=O)(O)O[Mg]O7)O)N 
PTT InChI            InChI                1.02b 
;InChI=1/C11H16N5O6PS2.C10H14N5O6PS2.Mg.H2O.W/c1-20-9-5-8(15-11(12)16-9)14-10-4(13-5)7(25)6(24)3(22-10)2-21-23(17,18)19;11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h3-4,10,13,24-25H,2H2,1H3,(H2,17,18,19)(H3,12,14,15,16);2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;/q;;+2;;+5/p-7/t3-,4+,10-;2-,3+,9-;;;/m11.../s1/fC11H13N5O6PS2.C10H11N5O6PS2.Mg.HO.W/h24-25h,14,17H,12H2;23-24h,13,15,17H,11H2;;1h;/q2*-3;m;-1;m/rC21H25MgN10O13P2S4W/c1-39-17-9-15(30-21(24)32-17)28-19-7(26-9)13-11-5(43-19)3-41-47(36,37)45-22-44-46(34,35)40-2-4-10-12(50-52(38,48-10,49-11)51-13)6-18(42-4)27-14-8(25-6)16(33)31-20(23)29-14/h4-7,18-19,25-26,38H,2-3H2,1H3,(H,34,35)(H,36,37)(H3,24,28,30,32)(H4,23,27,29,31,33)/t4-,5-,6+,7+,18-,19-/m1/s1/f/h27-28,31,34,36H,23-24H2
;
PTT InChIKey         InChI                1.02b OMJGSXGVFAOTGU-KNTBJSETDC 
PTT SMILES_CANONICAL CACTVS               3.341 COc1nc(N)nc2N[C@@H]3O[C@@H]4CO[P@](O)(=O)O[Mg]O[P@@](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(O)(SC4=C(S9)[C@@H]3Nc12)S8)C(=O)NC(=N7)N 
PTT SMILES           CACTVS               3.341 COc1nc(N)nc2N[CH]3O[CH]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[CH]6C8=C5S[W]9(O)(SC4=C(S9)[CH]3Nc12)S8)C(=O)NC(=N7)N 
PTT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1c2c(nc(n1)N)N[C@H]3[C@@H](N2)C4=C5[C@H](O3)CO[P@](=O)(O[Mg]O[P@@](=O)(OC[C@@H]6C7=C([C@H]8[C@@H](O6)NC9=C(N8)C(=O)NC(=N9)N)S[W](S5)(S7)(S4)O)O)O 
PTT SMILES           "OpenEye OEToolkits" 1.5.0 COc1c2c(nc(n1)N)NC3C(N2)C4=C5C(O3)COP(=O)(O[Mg]OP(=O)(OCC6C7=C(C8C(O6)NC9=C(N8)C(=O)NC(=N9)N)S[W](S5)(S7)(S4)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           PTT 
_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-bis{mu-[(R)phosphate]}magnesiumtungsten 
# 
