data_MAP
# 
_chem_comp.id                                    MAP 
_chem_comp.name                                  "MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 Mg N6 O12 P3" 
_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                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        529.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAP 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1QPG 
_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 
MAP PG     PG   P  0 1 N N N 30.659 15.049 22.868 -7.100 0.712  -0.499 PG     MAP 1  
MAP O1G    O1G  O  0 1 N N N 29.468 15.145 23.764 -7.113 1.321  0.850  O1G    MAP 2  
MAP O2G    O2G  O  0 1 N N N 30.356 15.539 21.485 -8.210 1.427  -1.421 O2G    MAP 3  
MAP O3G    O3G  O  0 1 N N N 31.154 13.639 22.837 -7.432 -0.859 -0.381 O3G    MAP 4  
MAP PB     PB   P  0 1 N N S 32.034 17.853 23.803 -4.480 0.144  -0.177 PB     MAP 5  
MAP O1B    O1B  O  0 1 N N N 30.771 18.327 23.149 -4.825 -1.291 -0.074 O1B    MAP 6  
MAP O2B    O2B  O  0 1 N N N 33.184 18.528 23.135 -4.537 0.816  1.285  O2B    MAP 7  
MAP N3B    N3B  N  0 1 N N N 32.105 16.108 23.444 -5.580 0.914  -1.192 N3B    MAP 8  
MAP PA     PA   P  0 1 N N S 30.996 17.593 26.454 -2.000 -0.458 0.235  PA     MAP 9  
MAP O1A    O1A  O  0 1 N N N 31.266 16.456 27.352 -2.581 -1.766 0.614  O1A    MAP 10 
MAP O2A    O2A  O  0 1 N N N 29.538 17.681 26.185 -1.796 0.441  1.554  O2A    MAP 11 
MAP O3A    O3A  O  0 1 N N N 31.992 17.955 25.328 -2.995 0.297  -0.781 O3A    MAP 12 
MAP "O5'"  O5*  O  0 1 N N N 31.117 18.821 27.479 -0.577 -0.690 -0.482 "O5'"  MAP 13 
MAP "C5'"  C5*  C  0 1 N N N 31.472 20.186 27.263 0.218  -1.464 0.419  "C5'"  MAP 14 
MAP "C4'"  C4*  C  0 1 N N R 30.762 20.916 28.404 1.591  -1.722 -0.205 "C4'"  MAP 15 
MAP "O4'"  O4*  O  0 1 N N N 31.399 20.459 29.603 2.325  -0.484 -0.333 "O4'"  MAP 16 
MAP "C3'"  C3*  C  0 1 N N S 30.914 22.424 28.454 2.454  -2.597 0.731  "C3'"  MAP 17 
MAP "O3'"  O3*  O  0 1 N N N 30.048 23.083 29.445 2.408  -3.965 0.320  "O3'"  MAP 18 
MAP "C2'"  C2*  C  0 1 N N R 32.337 22.453 29.010 3.883  -2.028 0.567  "C2'"  MAP 19 
MAP "O2'"  O2*  O  0 1 N N N 32.637 23.828 29.312 4.764  -3.028 0.053  "O2'"  MAP 20 
MAP "C1'"  C1*  C  0 1 N N R 31.924 21.651 30.226 3.711  -0.874 -0.446 "C1'"  MAP 21 
MAP N9     N9   N  0 1 Y N N 33.079 21.407 31.151 4.586  0.247  -0.095 N9     MAP 22 
MAP C8     C8   C  0 1 Y N N 34.442 21.482 30.937 4.249  1.325  0.668  C8     MAP 23 
MAP N7     N7   N  0 1 Y N N 35.145 21.515 32.031 5.268  2.128  0.778  N7     MAP 24 
MAP C5     C5   C  0 1 Y N N 34.184 21.448 33.030 6.322  1.614  0.099  C5     MAP 25 
MAP C6     C6   C  0 1 Y N N 34.282 21.485 34.428 7.643  2.031  -0.137 C6     MAP 26 
MAP N6     N6   N  0 1 N N N 35.445 21.660 35.055 8.117  3.217  0.396  N6     MAP 27 
MAP N1     N1   N  0 1 Y N N 33.145 21.366 35.133 8.428  1.257  -0.880 N1     MAP 28 
MAP C2     C2   C  0 1 Y N N 31.985 21.280 34.469 7.984  0.124  -1.392 C2     MAP 29 
MAP N3     N3   N  0 1 Y N N 31.763 21.268 33.164 6.753  -0.303 -1.202 N3     MAP 30 
MAP C4     C4   C  0 1 Y N N 32.932 21.351 32.504 5.896  0.404  -0.473 C4     MAP 31 
MAP MG     MG   MG 0 0 N N N 28.734 17.403 24.165 -1.074 2.041  1.001  MG     MAP 32 
MAP HOG2   2HOG H  0 0 N N N 31.113 15.477 20.915 -9.064 1.288  -0.989 HOG2   MAP 33 
MAP HOG3   3HOG H  0 0 N N N 31.911 13.577 22.267 -7.414 -1.217 -1.279 HOG3   MAP 34 
MAP HOB2   2HOB H  0 0 N N N 33.984 18.227 23.549 -4.306 1.749  1.173  HOB2   MAP 35 
MAP HNB1   1HNB H  0 0 N N N 32.848 15.982 22.756 -5.371 1.900  -1.151 HNB1   MAP 36 
MAP "H5'1" 1H5* H  0 0 N N N 32.569 20.376 27.202 -0.277 -2.415 0.615  "H5'1" MAP 37 
MAP "H5'2" 2H5* H  0 0 N N N 31.232 20.572 26.244 0.340  -0.919 1.355  "H5'2" MAP 38 
MAP "H4'"  H4*  H  0 1 N N N 29.675 20.702 28.270 1.481  -2.200 -1.178 "H4'"  MAP 39 
MAP "H3'"  H3*  H  0 1 N N N 30.680 22.931 27.488 2.118  -2.498 1.764  "H3'"  MAP 40 
MAP "HO3'" *HO3 H  0 0 N N N 30.143 24.027 29.476 2.963  -4.461 0.938  "HO3'" MAP 41 
MAP "H2'"  H2*  H  0 1 N N N 33.220 22.092 28.433 4.253  -1.647 1.519  "H2'"  MAP 42 
MAP "HO2'" *HO2 H  0 0 N N N 33.521 23.846 29.657 4.781  -3.745 0.701  "HO2'" MAP 43 
MAP "H1'"  H1*  H  0 1 N N N 31.186 22.149 30.897 3.927  -1.221 -1.456 "H1'"  MAP 44 
MAP H8     H8   H  0 1 N N N 34.938 21.513 29.952 3.280  1.490  1.114  H8     MAP 45 
MAP HN61   1HN6 H  0 0 N N N 35.516 21.686 36.072 9.032  3.492  0.229  HN61   MAP 46 
MAP HN62   2HN6 H  0 0 N N N 35.866 22.515 34.692 7.533  3.775  0.933  HN62   MAP 47 
MAP H2     H2   H  0 1 N N N 31.076 21.208 35.090 8.655  -0.474 -1.990 H2     MAP 48 
# 
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 
MAP PG    O1G    DOUB N N 1  
MAP PG    O2G    SING N N 2  
MAP PG    O3G    SING N N 3  
MAP PG    N3B    SING N N 4  
MAP O2G   HOG2   SING N N 5  
MAP O3G   HOG3   SING N N 6  
MAP PB    O1B    DOUB N N 7  
MAP PB    O2B    SING N N 8  
MAP PB    N3B    SING N N 9  
MAP PB    O3A    SING N N 10 
MAP O2B   HOB2   SING N N 11 
MAP N3B   HNB1   SING N N 12 
MAP PA    O1A    DOUB N N 13 
MAP PA    O2A    SING N N 14 
MAP PA    O3A    SING N N 15 
MAP PA    "O5'"  SING N N 16 
MAP O2A   MG     SING N N 17 
MAP "O5'" "C5'"  SING N N 18 
MAP "C5'" "C4'"  SING N N 19 
MAP "C5'" "H5'1" SING N N 20 
MAP "C5'" "H5'2" SING N N 21 
MAP "C4'" "O4'"  SING N N 22 
MAP "C4'" "C3'"  SING N N 23 
MAP "C4'" "H4'"  SING N N 24 
MAP "O4'" "C1'"  SING N N 25 
MAP "C3'" "O3'"  SING N N 26 
MAP "C3'" "C2'"  SING N N 27 
MAP "C3'" "H3'"  SING N N 28 
MAP "O3'" "HO3'" SING N N 29 
MAP "C2'" "O2'"  SING N N 30 
MAP "C2'" "C1'"  SING N N 31 
MAP "C2'" "H2'"  SING N N 32 
MAP "O2'" "HO2'" SING N N 33 
MAP "C1'" N9     SING N N 34 
MAP "C1'" "H1'"  SING N N 35 
MAP N9    C8     SING Y N 36 
MAP N9    C4     SING Y N 37 
MAP C8    N7     DOUB Y N 38 
MAP C8    H8     SING N N 39 
MAP N7    C5     SING Y N 40 
MAP C5    C6     SING Y N 41 
MAP C5    C4     DOUB Y N 42 
MAP C6    N6     SING N N 43 
MAP C6    N1     DOUB Y N 44 
MAP N6    HN61   SING N N 45 
MAP N6    HN62   SING N N 46 
MAP N1    C2     SING Y N 47 
MAP C2    N3     DOUB Y N 48 
MAP C2    H2     SING N N 49 
MAP N3    C4     SING Y N 50 
# 
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 
MAP InChI            InChI                1.02b 
;InChI=1/C10H17N6O12P3.Mg.H/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21;;/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23);;/q;+1;/p-1/t4-,6-,7-,10-;;/m1../s1/fC10H16N6O12P3.Mg.H/h15,19-20,22H,11H2;;/q-1;m;/rC10H17MgN6O12P3/c11-28-32(25,29-31(23,24)16-30(20,21)22)26-1-4-6(18)7(19)10(27-4)17-3-15-5-8(12)13-2-14-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H2,12,13,14)(H4,16,20,21,22,23,24)/t4-,6-,7-,10-,32+/m1/s1/f/h16,20-21,23H,12H2
;
MAP InChIKey         InChI                1.02b QTQJEIANUKJRTB-RSYYIFEXDO 
MAP SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](=O)(O[Mg])O[P@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O 
MAP SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O 
MAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O[Mg])O[P@](=O)(NP(=O)(O)O)O)O)O)N 
MAP SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O[Mg])OP(=O)(NP(=O)(O)O)O)O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           MAP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[hydroxy-(phosphonoamino)phosphoryl]oxy-phosphoryl]oxymagnesium 
# 
