data_1MA
# 
_chem_comp.id                                    1MA 
_chem_comp.name                                  "6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H18 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               A 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        363.264 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     1MA 
_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        1EVV 
_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 
1MA P      P    P 0 1 N N N 46.529 22.817 33.964 -1.057 0.137  -5.004 P      1MA 1  
1MA OP1    O1P  O 0 1 N N N 46.409 23.293 35.345 -1.547 -1.246 -4.815 OP1    1MA 2  
1MA OP2    O2P  O 0 1 N N N 45.367 22.870 33.064 -2.255 1.060  -5.554 OP2    1MA 3  
1MA OP3    O3P  O 0 1 N Y N 47.720 23.514 33.183 0.152  0.137  -6.066 OP3    1MA 4  
1MA "O5'"  O5*  O 0 1 N N N 46.992 21.295 34.148 -0.535 0.718  -3.596 "O5'"  1MA 5  
1MA "C5'"  C5*  C 0 1 N N N 47.255 20.477 33.035 0.522  -0.139 -3.161 "C5'"  1MA 6  
1MA "C4'"  C4*  C 0 1 N N R 46.967 19.012 33.364 1.065  0.360  -1.821 "C4'"  1MA 7  
1MA "O4'"  O4*  O 0 1 N N N 47.644 18.625 34.598 0.029  0.329  -0.815 "O4'"  1MA 8  
1MA "C3'"  C3*  C 0 1 N N S 45.501 18.599 33.578 2.158  -0.595 -1.292 "C3'"  1MA 9  
1MA "O3'"  O3*  O 0 1 N N N 45.397 17.196 33.301 3.458  -0.088 -1.600 "O3'"  1MA 10 
1MA "C2'"  C2*  C 0 1 N N R 45.394 18.795 35.079 1.931  -0.614 0.238  "C2'"  1MA 11 
1MA "O2'"  O2*  O 0 1 N N N 44.335 18.133 35.717 3.086  -0.123 0.921  "O2'"  1MA 12 
1MA "C1'"  C1*  C 0 1 N N R 46.700 18.145 35.524 0.726  0.328  0.448  "C1'"  1MA 13 
1MA N9     N9   N 0 1 Y N N 47.110 18.482 36.893 -0.142 -0.183 1.510  N9     1MA 14 
1MA C8     C8   C 0 1 Y N N 46.675 19.534 37.642 -1.180 -1.057 1.360  C8     1MA 15 
1MA N7     N7   N 0 1 Y N N 47.139 19.537 38.863 -1.721 -1.281 2.532  N7     1MA 16 
1MA C5     C5   C 0 1 Y N N 47.966 18.423 38.919 -1.075 -0.583 3.454  C5     1MA 17 
1MA C6     C6   C 0 1 N N S 48.755 17.971 40.070 -1.285 -0.482 4.950  C6     1MA 18 
1MA N6     N6   N 0 1 N N N 48.694 18.686 41.361 -0.623 -1.604 5.630  N6     1MA 19 
1MA N1     N1   N 0 1 N N N 49.517 16.774 39.781 -0.679 0.797  5.363  N1     1MA 20 
1MA CM1    CM1  C 0 1 N N N 50.300 16.311 40.944 -1.308 1.596  6.418  CM1    1MA 21 
1MA C2     C2   C 0 1 N N N 49.413 16.251 38.532 0.471  1.238  4.767  C2     1MA 22 
1MA N3     N3   N 0 1 N N N 48.678 16.652 37.448 0.773  0.935  3.531  N3     1MA 23 
1MA C4     C4   C 0 1 Y N N 47.963 17.774 37.712 -0.070 0.119  2.836  C4     1MA 24 
1MA HOP2   2HOP H 0 0 N N N 45.444 22.561 32.168 -2.538 0.678  -6.396 HOP2   1MA 25 
1MA HOP3   3HOP H 0 0 N N N 47.797 23.205 32.287 0.441  1.055  -6.160 HOP3   1MA 26 
1MA "H5'"  1H5* H 0 1 N N N 46.696 20.815 32.131 1.321  -0.134 -3.902 "H5'"  1MA 27 
1MA "H5''" 2H5* H 0 0 N N N 48.292 20.619 32.652 0.141  -1.154 -3.044 "H5''" 1MA 28 
1MA "H4'"  H4*  H 0 1 N N N 47.328 18.502 32.440 1.462  1.369  -1.926 "H4'"  1MA 29 
1MA "H3'"  H3*  H 0 1 N N N 44.744 19.141 32.964 2.028  -1.593 -1.711 "H3'"  1MA 30 
1MA "HO3'" *HO3 H 0 0 N Y N 44.491 16.940 33.433 4.096  -0.723 -1.247 "HO3'" 1MA 31 
1MA "H2'"  H2*  H 0 1 N N N 45.215 19.866 35.331 1.689  -1.622 0.575  "H2'"  1MA 32 
1MA "HO2'" *HO2 H 0 0 N N N 44.268 18.255 36.656 3.815  -0.719 0.701  "HO2'" 1MA 33 
1MA "H1'"  H1*  H 0 1 N N N 46.595 17.035 35.543 1.070  1.334  0.693  "H1'"  1MA 34 
1MA H8     H8   H 0 1 N N N 45.995 20.326 37.285 -1.503 -1.493 0.426  H8     1MA 35 
1MA H6     H6   H 0 1 N N N 49.220 18.272 41.037 -2.351 -0.483 5.179  H6     1MA 36 
1MA HN61   1HN6 H 0 0 N N N 49.242 18.371 42.161 -0.795 -1.487 6.617  HN61   1MA 37 
1MA HN62   2HN6 H 0 0 N N N 47.716 18.739 41.648 -1.109 -2.441 5.348  HN62   1MA 38 
1MA HM11   1HM1 H 0 0 N N N 50.886 15.389 40.721 -0.721 2.498  6.589  HM11   1MA 39 
1MA HM12   2HM1 H 0 0 N N N 50.958 17.122 41.334 -2.317 1.871  6.112  HM12   1MA 40 
1MA HM13   3HM1 H 0 0 N N N 49.647 16.166 41.836 -1.354 1.012  7.337  HM13   1MA 41 
1MA H2     H2   H 0 1 N N N 50.028 15.349 38.371 1.151  1.857  5.335  H2     1MA 42 
# 
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 
1MA P     OP1    DOUB N N 1  
1MA P     OP2    SING N N 2  
1MA P     OP3    SING N N 3  
1MA P     "O5'"  SING N N 4  
1MA OP2   HOP2   SING N N 5  
1MA OP3   HOP3   SING N N 6  
1MA "O5'" "C5'"  SING N N 7  
1MA "C5'" "C4'"  SING N N 8  
1MA "C5'" "H5'"  SING N N 9  
1MA "C5'" "H5''" SING N N 10 
1MA "C4'" "O4'"  SING N N 11 
1MA "C4'" "C3'"  SING N N 12 
1MA "C4'" "H4'"  SING N N 13 
1MA "O4'" "C1'"  SING N N 14 
1MA "C3'" "O3'"  SING N N 15 
1MA "C3'" "C2'"  SING N N 16 
1MA "C3'" "H3'"  SING N N 17 
1MA "O3'" "HO3'" SING N N 18 
1MA "C2'" "O2'"  SING N N 19 
1MA "C2'" "C1'"  SING N N 20 
1MA "C2'" "H2'"  SING N N 21 
1MA "O2'" "HO2'" SING N N 22 
1MA "C1'" N9     SING N N 23 
1MA "C1'" "H1'"  SING N N 24 
1MA N9    C8     SING Y N 25 
1MA N9    C4     SING Y N 26 
1MA C8    N7     DOUB Y N 27 
1MA C8    H8     SING N N 28 
1MA N7    C5     SING Y N 29 
1MA C5    C6     SING N N 30 
1MA C5    C4     DOUB Y N 31 
1MA C6    N6     SING N N 32 
1MA C6    N1     SING N N 33 
1MA C6    H6     SING N N 34 
1MA N6    HN61   SING N N 35 
1MA N6    HN62   SING N N 36 
1MA N1    CM1    SING N N 37 
1MA N1    C2     SING N N 38 
1MA CM1   HM11   SING N N 39 
1MA CM1   HM12   SING N N 40 
1MA CM1   HM13   SING N N 41 
1MA C2    N3     DOUB N N 42 
1MA C2    H2     SING N N 43 
1MA N3    C4     SING N N 44 
# 
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 
1MA SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C)C1N)C(O)C3O"                                                                                                                                
1MA InChI            InChI                1.02b "InChI=1/C11H18N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-9,11,17-18H,2,12H2,1H3,(H2,19,20,21)/t5-,7-,8-,9+,11-/m1/s1/f/h19-20H" 
1MA InChIKey         InChI                1.02b PXQPOBTUNIUPSD-KETRBQJRDB                                                                                                                                                   
1MA SMILES_CANONICAL CACTVS               3.341 "CN1C=Nc2n(cnc2[C@H]1N)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O"                                                                                                        
1MA SMILES           CACTVS               3.341 "CN1C=Nc2n(cnc2[CH]1N)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O"                                                                                                               
1MA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C1N"                                                                                                            
1MA SMILES           "OpenEye OEToolkits" 1.5.0 "CN1C=Nc2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C1N"                                                                                                                              
# 
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 
1MA "SYSTEMATIC NAME" ACDLabs              10.04 
;1-methyladenosine 5'-(dihydrogen phosphate)
;
1MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-amino-1-methyl-6H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
