data_MA7
# 
_chem_comp.id                                    MA7 
_chem_comp.name                                  "1N-METHYLADENOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H17 N5 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               DA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-01-30 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        346.256 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     MA7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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                  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 
MA7 C2     C2   C 0 1 Y N N 61.080 27.298 37.937 2.195  4.084  2.766  C2     MA7 1  
MA7 C4     C4   C 0 1 Y N N 63.124 27.082 38.726 1.885  2.955  0.847  C4     MA7 2  
MA7 C5     C5   C 0 1 Y N N 62.714 27.369 40.016 1.531  4.082  0.128  C5     MA7 3  
MA7 C6     C6   C 0 1 Y N N 61.347 27.627 40.210 1.528  5.268  0.838  C6     MA7 4  
MA7 C8     C8   C 0 1 Y N N 64.810 27.038 40.125 1.432  2.463  -1.250 C8     MA7 5  
MA7 P      P    P 0 1 N N N 68.882 26.350 40.931 1.592  -1.245 -4.964 P      MA7 6  
MA7 OP1    O1P  O 0 1 N N N 68.409 27.541 41.678 2.575  -0.951 -6.059 OP1    MA7 7  
MA7 OP2    O2P  O 0 1 N N N 69.390 25.176 41.673 0.339  -0.227 -4.868 OP2    MA7 8  
MA7 "O5'"  O5*  O 0 1 N N N 67.770 25.891 39.890 2.211  -1.232 -3.468 "O5'"  MA7 9  
MA7 N9     N9   N 0 1 Y N N 64.479 26.853 38.806 1.818  1.923  -0.049 N9     MA7 10 
MA7 N3     N3   N 0 1 Y N N 62.346 27.031 37.627 2.222  2.891  2.142  N3     MA7 11 
MA7 N1     N1   N 1 1 Y N N 60.544 27.582 39.128 1.862  5.269  2.166  N1     MA7 12 
MA7 N6     N6   N 0 1 N N N 60.806 27.918 41.396 1.184  6.482  0.218  N6     MA7 13 
MA7 N7     N7   N 0 1 Y N N 63.791 27.342 40.890 1.251  3.766  -1.175 N7     MA7 14 
MA7 CN     CN   C 0 1 N N N 59.088 27.853 39.266 1.872  6.497  2.952  CN     MA7 15 
MA7 "C2'"  C2*  C 0 1 N N N 66.615 27.345 37.584 0.878  -0.312 0.578  "C2'"  MA7 16 
MA7 "C5'"  C5*  C 0 1 N N N 68.008 24.818 38.983 1.348  -1.500 -2.377 "C5'"  MA7 17 
MA7 "C4'"  C4*  C 0 1 N N R 67.258 25.060 37.695 2.156  -1.432 -1.088 "C4'"  MA7 18 
MA7 "O4'"  O4*  O 0 1 N N N 65.847 25.160 37.994 2.678  -0.093 -0.958 "O4'"  MA7 19 
MA7 "C1'"  C1*  C 0 1 N N R 65.374 26.470 37.715 2.101  0.516  0.211  "C1'"  MA7 20 
MA7 "C3'"  C3*  C 0 1 N N S 67.630 26.372 37.010 1.309  -1.697 0.152  "C3'"  MA7 21 
MA7 "O3'"  O3*  O 0 1 N N N 67.435 26.251 35.594 2.127  -2.250 1.180  "O3'"  MA7 22 
MA7 OP3    O3P  O 0 1 N Y N ?      ?      ?      0.886  -2.697 -5.051 OP3    MA7 23 
MA7 H2     H2   H 0 1 N N N 60.387 27.283 37.109 2.453  4.118  3.817  H2     MA7 24 
MA7 H8     H8   H 0 1 N N N 65.819 26.942 40.498 1.300  1.859  -2.137 H8     MA7 25 
MA7 HOP2   2HOP H 0 0 N N N 70.321 25.280 41.832 -0.163 -0.014 -5.684 HOP2   MA7 26 
MA7 H61    1H6  H 0 1 N N N 59.838 28.108 41.562 1.532  6.681  -0.700 H61    MA7 27 
MA7 H62    2H6  H 0 1 N N N 61.525 27.915 42.091 0.676  7.172  0.737  H62    MA7 28 
MA7 HN1    1HN  H 0 1 N N N 58.742 28.445 38.406 2.317  6.289  3.928  HN1    MA7 29 
MA7 HN2    2HN  H 0 1 N N N 58.906 28.414 40.194 2.454  7.271  2.443  HN2    MA7 30 
MA7 HN3    3HN  H 0 1 N N N 58.539 26.901 39.300 0.848  6.859  3.083  HN3    MA7 31 
MA7 "H2'"  1H2* H 0 1 N N N 66.932 27.803 38.532 0.008  0.008  -0.009 "H2'"  MA7 32 
MA7 "H2''" 2H2* H 0 0 N N N 66.445 28.204 36.919 0.635  -0.225 1.641  "H2''" MA7 33 
MA7 "H5'"  1H5* H 0 1 N N N 67.660 23.877 39.434 0.551  -0.756 -2.359 "H5'"  MA7 34 
MA7 "H5''" 2H5* H 0 0 N N N 69.085 24.752 38.771 0.917  -2.495 -2.497 "H5''" MA7 35 
MA7 "H4'"  H4*  H 0 1 N N N 67.515 24.223 37.029 3.008  -2.117 -1.157 "H4'"  MA7 36 
MA7 "H1'"  H1*  H 0 1 N N N 64.793 26.564 36.785 2.853  0.503  1.007  "H1'"  MA7 37 
MA7 "H3'"  H3*  H 0 1 N N N 68.675 26.675 37.170 0.475  -2.383 -0.018 "H3'"  MA7 38 
MA7 "HO3'" H3T  H 0 0 N Y N 66.505 26.224 35.403 2.928  -1.706 1.218  "HO3'" MA7 39 
MA7 HOP3   3HOP H 0 0 N N N 0.303  -0.763 -0.478 0.508  -2.990 -5.907 HOP3   MA7 40 
# 
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 
MA7 C2    N3     DOUB Y N 1  
MA7 C2    N1     SING Y N 2  
MA7 C2    H2     SING N N 3  
MA7 C4    C5     DOUB Y N 4  
MA7 C4    N9     SING Y N 5  
MA7 C4    N3     SING Y N 6  
MA7 C5    C6     SING Y N 7  
MA7 C5    N7     SING Y N 8  
MA7 C6    N1     DOUB Y N 9  
MA7 C6    N6     SING N N 10 
MA7 C8    N9     SING Y N 11 
MA7 C8    N7     DOUB Y N 12 
MA7 C8    H8     SING N N 13 
MA7 P     OP1    DOUB N N 14 
MA7 P     OP2    SING N N 15 
MA7 P     "O5'"  SING N N 16 
MA7 P     OP3    SING N N 17 
MA7 OP2   HOP2   SING N N 18 
MA7 "O5'" "C5'"  SING N N 19 
MA7 N9    "C1'"  SING N N 20 
MA7 N1    CN     SING N N 21 
MA7 N6    H61    SING N N 22 
MA7 N6    H62    SING N N 23 
MA7 CN    HN1    SING N N 24 
MA7 CN    HN2    SING N N 25 
MA7 CN    HN3    SING N N 26 
MA7 "C2'" "C1'"  SING N N 27 
MA7 "C2'" "C3'"  SING N N 28 
MA7 "C2'" "H2'"  SING N N 29 
MA7 "C2'" "H2''" SING N N 30 
MA7 "C5'" "C4'"  SING N N 31 
MA7 "C5'" "H5'"  SING N N 32 
MA7 "C5'" "H5''" SING N N 33 
MA7 "C4'" "O4'"  SING N N 34 
MA7 "C4'" "C3'"  SING N N 35 
MA7 "C4'" "H4'"  SING N N 36 
MA7 "O4'" "C1'"  SING N N 37 
MA7 "C1'" "H1'"  SING N N 38 
MA7 "C3'" "O3'"  SING N N 39 
MA7 "C3'" "H3'"  SING N N 40 
MA7 "O3'" "HO3'" SING N N 41 
MA7 OP3   HOP3   SING N N 42 
# 
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 
MA7 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c(N)[n+](cnc12)C)CC3O"                                                                                                       
MA7 SMILES_CANONICAL CACTVS               3.341 "C[n+]1cnc2n(cnc2c1N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3"                                                                                        
MA7 SMILES           CACTVS               3.341 "C[n+]1cnc2n(cnc2c1N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3"                                                                                            
MA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[n+]1cnc2c(c1N)ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O"                                                                                          
MA7 SMILES           "OpenEye OEToolkits" 1.5.0 "C[n+]1cnc2c(c1N)ncn2C3CC(C(O3)COP(=O)(O)O)O"                                                                                                       
MA7 InChI            InChI                1.03  "InChI=1S/C11H16N5O6P/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,12,17H,2-3H2,1H3,(H2,18,19,20)/p+1/t6-,7+,8+/m0/s1" 
MA7 InChIKey         InChI                1.03  ZADFQQACHTYMIF-XLPZGREQSA-O                                                                                                                         
# 
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 
MA7 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-1-methyladenosine 5'-(dihydrogen phosphate)
;
MA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-amino-1-methyl-purin-1-ium-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MA7 "Create component"  2006-01-30 RCSB 
MA7 "Modify descriptor" 2011-06-04 RCSB 
# 
