data_MNT
# 
_chem_comp.id                                    MNT 
_chem_comp.name                                  "2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N6 O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MANT-ADP 
_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                        544.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MNT 
_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        1LVK 
_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 
MNT PB     PB     P 0 1 N N N 34.085 56.626 21.018 -1.303 0.078  -6.304 PB     MNT 1  
MNT O1B    O1B    O 0 1 N N N 33.559 55.258 20.899 -1.705 -1.342 -6.199 O1B    MNT 2  
MNT O2B    O2B    O 0 1 N N N 33.616 57.638 19.999 -2.191 0.805  -7.434 O2B    MNT 3  
MNT O3B    O3B    O 0 1 N N N 33.726 57.173 22.452 0.252  0.167  -6.706 O3B    MNT 4  
MNT PA     PA     P 0 1 N N S 36.746 57.388 20.062 -0.621 0.034  -3.811 PA     MNT 5  
MNT O1A    O1A    O 0 1 N N N 36.534 56.961 18.651 -1.033 -1.385 -3.744 O1A    MNT 6  
MNT O2A    O2A    O 0 1 N N N 36.706 58.838 20.363 0.923  0.123  -4.255 O2A    MNT 7  
MNT O3A    O3A    O 0 1 N N N 35.765 56.689 21.043 -1.534 0.808  -4.888 O3A    MNT 8  
MNT "O5'"  O5*    O 0 1 N N N 38.151 56.692 20.464 -0.804 0.714  -2.364 "O5'"  MNT 9  
MNT C5B    C5*    C 0 1 N N N 38.669 56.959 21.790 0.026  -0.012 -1.457 C5B    MNT 10 
MNT C4B    C4*    C 0 1 N N R 40.159 57.242 21.711 -0.101 0.586  -0.055 C4B    MNT 11 
MNT "O4'"  O4*    O 0 1 N N N 40.771 56.052 21.279 -1.465 0.483  0.413  "O4'"  MNT 12 
MNT C3B    C3*    C 0 1 N N S 40.668 58.270 20.708 0.726  -0.227 0.962  C3B    MNT 13 
MNT "O3'"  O3*    O 0 1 N N N 41.018 59.574 21.166 2.005  0.413  1.208  "O3'"  MNT 14 
MNT C2B    C2*    C 0 1 N N N 41.403 57.698 19.776 -0.137 -0.221 2.244  C2B    MNT 15 
MNT C1B    C1*    C 0 1 N N R 41.693 56.290 20.215 -1.385 0.599  1.850  C1B    MNT 16 
MNT N9     N9     N 0 1 Y N N 41.289 55.302 19.182 -2.584 0.035  2.477  N9     MNT 17 
MNT C8     C8     C 0 1 Y N N 40.070 54.748 18.813 -3.395 -0.924 1.949  C8     MNT 18 
MNT N7     N7     N 0 1 Y N N 40.117 53.845 17.752 -4.366 -1.189 2.773  N7     MNT 19 
MNT C5     C5     C 0 1 Y N N 41.480 53.847 17.487 -4.240 -0.418 3.880  C5     MNT 20 
MNT C6     C6     C 0 1 Y N N 42.172 53.511 16.297 -4.972 -0.272 5.071  C6     MNT 21 
MNT N6     N6     N 0 1 N N N 41.945 52.492 15.488 -6.108 -1.028 5.301  N6     MNT 22 
MNT N1     N1     N 0 1 Y N N 43.531 53.630 16.376 -4.548 0.608  5.971  N1     MNT 23 
MNT C2     C2     C 0 1 Y N N 44.077 54.313 17.454 -3.465 1.334  5.760  C2     MNT 24 
MNT N3     N3     N 0 1 Y N N 43.497 54.992 18.447 -2.749 1.231  4.660  N3     MNT 25 
MNT C4     C4     C 0 1 Y N N 42.177 54.709 18.378 -3.092 0.372  3.706  C4     MNT 26 
MNT "C'"   "C'"   C 0 1 N N N 40.875 60.741 20.410 3.072  -0.326 1.570  "C'"   MNT 27 
MNT "O1'"  "O1'"  O 0 1 N N N 40.685 60.531 19.232 2.963  -1.530 1.691  "O1'"  MNT 28 
MNT "C1'"  "C1'"  C 0 1 Y N N 41.757 61.945 20.758 4.369  0.324  1.818  "C1'"  MNT 29 
MNT "C2'"  "C2'"  C 0 1 Y N N 41.444 62.962 19.761 5.509  -0.451 2.088  "C2'"  MNT 30 
MNT "N2'"  "N2'"  N 0 1 N N N 41.397 62.820 18.406 5.419  -1.836 2.116  "N2'"  MNT 31 
MNT "CM'"  "CM'"  C 0 1 N N N 41.217 63.950 17.532 6.631  -2.645 2.266  "CM'"  MNT 32 
MNT "C3'"  "C3'"  C 0 1 Y N N 41.494 64.334 20.208 6.727  0.175  2.320  "C3'"  MNT 33 
MNT "C4'"  "C4'"  C 0 1 Y N N 41.801 64.725 21.529 6.813  1.551  2.292  "C4'"  MNT 34 
MNT "C5'"  "C5'"  C 0 1 Y N N 42.208 63.712 22.466 5.689  2.320  2.032  "C5'"  MNT 35 
MNT "C6'"  "C6'"  C 0 1 Y N N 42.216 62.343 22.073 4.473  1.718  1.799  "C6'"  MNT 36 
MNT HOB2   2HOB   H 0 0 N N N 33.955 58.521 20.075 -2.024 0.338  -8.264 HOB2   MNT 37 
MNT HOB3   3HOB   H 0 0 N N N 34.065 58.056 22.528 0.473  1.107  -6.764 HOB3   MNT 38 
MNT HOA2   2HOA   H 0 0 N N N 36.841 59.110 21.263 1.151  1.062  -4.286 HOA2   MNT 39 
MNT "H5'1" 1H5*   H 0 0 N N N 38.112 57.779 22.300 1.064  0.049  -1.786 "H5'1" MNT 40 
MNT "H5'2" 2H5*   H 0 0 N N N 38.435 56.136 22.505 -0.285 -1.056 -1.436 "H5'2" MNT 41 
MNT H4B    H4*    H 0 1 N N N 40.394 57.639 22.725 0.221  1.628  -0.058 H4B    MNT 42 
MNT H3B    H3*    H 0 1 N N N 39.759 58.645 20.181 0.873  -1.247 0.607  H3B    MNT 43 
MNT "H2'1" 1H2*   H 0 0 N N N 40.934 57.747 18.765 -0.418 -1.237 2.520  "H2'1" MNT 44 
MNT "H2'2" 2H2*   H 0 0 N N N 42.327 58.275 19.539 0.396  0.264  3.061  "H2'2" MNT 45 
MNT "H1'"  H1*    H 0 1 N N N 42.777 56.187 20.451 -1.261 1.642  2.141  "H1'"  MNT 46 
MNT H8     H8     H 0 1 N N N 39.129 55.007 19.327 -3.252 -1.395 0.987  H8     MNT 47 
MNT HN61   1HN6   H 0 0 N N N 42.443 52.250 14.631 -6.605 -0.918 6.127  HN61   MNT 48 
MNT HN62   2HN6   H 0 0 N N N 40.961 52.558 15.227 -6.408 -1.668 4.637  HN62   MNT 49 
MNT H2     H2     H 0 1 N N N 45.176 54.316 17.537 -3.156 2.038  6.518  H2     MNT 50 
MNT "HN2'" "'HN2" H 0 0 N N N 40.670 62.137 18.188 4.555  -2.268 2.036  "HN2'" MNT 51 
MNT "HM'1" "1HM'" H 0 0 N N N 41.178 63.833 16.423 6.365  -3.702 2.267  "HM'1" MNT 52 
MNT "HM'2" "2HM'" H 0 0 N N N 40.292 64.485 17.851 7.309  -2.442 1.438  "HM'2" MNT 53 
MNT "HM'3" "3HM'" H 0 0 N N N 42.011 64.695 17.770 7.121  -2.394 3.207  "HM'3" MNT 54 
MNT "H3'"  "H3'"  H 0 1 N N N 41.282 65.142 19.487 7.608  -0.416 2.523  "H3'"  MNT 55 
MNT "H4'"  "H4'"  H 0 1 N N N 41.725 65.786 21.819 7.762  2.033  2.474  "H4'"  MNT 56 
MNT "H5'"  "H5'"  H 0 1 N N N 42.515 63.985 23.489 5.768  3.397  2.013  "H5'"  MNT 57 
MNT "H6'"  "H6'"  H 0 1 N N N 42.579 61.587 22.790 3.600  2.322  1.598  "H6'"  MNT 58 
# 
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 
MNT PB    O1B    DOUB N N 1  
MNT PB    O2B    SING N N 2  
MNT PB    O3B    SING N N 3  
MNT PB    O3A    SING N N 4  
MNT O2B   HOB2   SING N N 5  
MNT O3B   HOB3   SING N N 6  
MNT PA    O1A    DOUB N N 7  
MNT PA    O2A    SING N N 8  
MNT PA    O3A    SING N N 9  
MNT PA    "O5'"  SING N N 10 
MNT O2A   HOA2   SING N N 11 
MNT "O5'" C5B    SING N N 12 
MNT C5B   C4B    SING N N 13 
MNT C5B   "H5'1" SING N N 14 
MNT C5B   "H5'2" SING N N 15 
MNT C4B   "O4'"  SING N N 16 
MNT C4B   C3B    SING N N 17 
MNT C4B   H4B    SING N N 18 
MNT "O4'" C1B    SING N N 19 
MNT C3B   "O3'"  SING N N 20 
MNT C3B   C2B    SING N N 21 
MNT C3B   H3B    SING N N 22 
MNT "O3'" "C'"   SING N N 23 
MNT C2B   C1B    SING N N 24 
MNT C2B   "H2'1" SING N N 25 
MNT C2B   "H2'2" SING N N 26 
MNT C1B   N9     SING N N 27 
MNT C1B   "H1'"  SING N N 28 
MNT N9    C8     SING Y N 29 
MNT N9    C4     SING Y N 30 
MNT C8    N7     DOUB Y N 31 
MNT C8    H8     SING N N 32 
MNT N7    C5     SING Y N 33 
MNT C5    C6     SING Y N 34 
MNT C5    C4     DOUB Y N 35 
MNT C6    N6     SING N N 36 
MNT C6    N1     DOUB Y N 37 
MNT N6    HN61   SING N N 38 
MNT N6    HN62   SING N N 39 
MNT N1    C2     SING Y N 40 
MNT C2    N3     DOUB Y N 41 
MNT C2    H2     SING N N 42 
MNT N3    C4     SING Y N 43 
MNT "C'"  "O1'"  DOUB N N 44 
MNT "C'"  "C1'"  SING N N 45 
MNT "C1'" "C2'"  DOUB Y N 46 
MNT "C1'" "C6'"  SING Y N 47 
MNT "C2'" "N2'"  SING N N 48 
MNT "C2'" "C3'"  SING Y N 49 
MNT "N2'" "CM'"  SING N N 50 
MNT "N2'" "HN2'" SING N N 51 
MNT "CM'" "HM'1" SING N N 52 
MNT "CM'" "HM'2" SING N N 53 
MNT "CM'" "HM'3" SING N N 54 
MNT "C3'" "C4'"  DOUB Y N 55 
MNT "C3'" "H3'"  SING N N 56 
MNT "C4'" "C5'"  SING Y N 57 
MNT "C4'" "H4'"  SING N N 58 
MNT "C5'" "C6'"  DOUB Y N 59 
MNT "C5'" "H5'"  SING N N 60 
MNT "C6'" "H6'"  SING N N 61 
# 
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 
MNT SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3NC 
MNT InChI            InChI                1.02b 
InChI=1/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1/f/h26-27,29H,19H2 
MNT InChIKey         InChI                1.02b QPKUEBLEGWBRHC-CNXSXWIODT 
MNT SMILES_CANONICAL CACTVS               3.341 CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 
MNT SMILES           CACTVS               3.341 CNc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34 
MNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N 
MNT SMILES           "OpenEye OEToolkits" 1.5.0 CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N 
# 
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 
MNT "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-3'-O-{[2-(methylamino)phenyl]carbonyl}adenosine 5'-(trihydrogen diphosphate)
;
MNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] 2-methylaminobenzoate" 
# 
