data_A2M
# 
_chem_comp.id                                    A2M 
_chem_comp.name                                  "2'-O-METHYL-ADENOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 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                     2002-07-25 
_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                         A39 
_chem_comp.formula_weight                        361.248 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     A2M 
_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 
A2M OP3    O3P  O 0 1 N Y N ?      ?      ?      -3.275 3.499  0.216  OP3    A2M 1  
A2M P      P    P 0 1 N N N 50.664 27.779 18.527 -2.919 4.060  1.690  P      A2M 2  
A2M OP1    O1P  O 0 1 N N N 51.940 27.616 19.266 -4.097 4.483  2.518  OP1    A2M 3  
A2M OP2    O2P  O 0 1 N N N 50.125 26.648 17.728 -1.839 5.226  1.393  OP2    A2M 4  
A2M "O5'"  O5*  O 0 1 N N N 50.864 29.067 17.611 -2.013 2.885  2.340  "O5'"  A2M 5  
A2M "C5'"  C5*  C 0 1 N N N 49.752 29.707 17.004 -0.881 2.428  1.621  "C5'"  A2M 6  
A2M "C4'"  C4*  C 0 1 N N R 50.168 31.031 16.415 -0.199 1.333  2.429  "C4'"  A2M 7  
A2M "O4'"  O4*  O 0 1 N N N 50.717 31.876 17.452 -1.128 0.236  2.584  "O4'"  A2M 8  
A2M "C3'"  C3*  C 0 1 N N R 51.275 30.851 15.387 1.032  0.761  1.734  "C3'"  A2M 9  
A2M "O3'"  O3*  O 0 1 N N N 50.978 31.673 14.241 1.918  0.238  2.725  "O3'"  A2M 10 
A2M "C2'"  C2*  C 0 1 N N R 52.567 31.112 16.153 0.447  -0.380 0.926  "C2'"  A2M 11 
A2M "O2'"  O2*  O 0 1 N N N 53.590 31.736 15.432 1.399  -1.370 0.596  "O2'"  A2M 12 
A2M "C1'"  C1*  C 0 1 N N R 52.081 32.074 17.225 -0.616 -0.910 1.877  "C1'"  A2M 13 
A2M "CM'"  CM*  C 0 1 N N N 54.590 30.765 14.967 2.470  -0.839 -0.179 "CM'"  A2M 14 
A2M N9     N9   N 0 1 Y N N 52.783 32.170 18.493 -1.713 -1.611 1.213  N9     A2M 15 
A2M C8     C8   C 0 1 Y N N 53.139 31.208 19.402 -2.841 -1.034 0.689  C8     A2M 16 
A2M N7     N7   N 0 1 Y N N 53.768 31.688 20.451 -3.651 -1.923 0.154  N7     A2M 17 
A2M C5     C5   C 0 1 Y N N 53.823 33.056 20.207 -3.023 -3.129 0.339  C5     A2M 18 
A2M C6     C6   C 0 1 Y N N 54.354 34.130 20.943 -3.373 -4.431 -0.004 C6     A2M 19 
A2M N6     N6   N 0 1 N N N 54.940 33.987 22.134 -4.580 -4.698 -0.672 N6     A2M 20 
A2M N1     N1   N 0 1 Y N N 54.251 35.373 20.410 -2.532 -5.444 0.316  N1     A2M 21 
A2M C2     C2   C 0 1 Y N N 53.639 35.512 19.226 -1.384 -5.125 0.960  C2     A2M 22 
A2M N3     N3   N 0 1 Y N N 53.091 34.579 18.448 -0.937 -3.909 1.343  N3     A2M 23 
A2M C4     C4   C 0 1 Y N N 53.224 33.361 19.005 -1.815 -2.957 0.996  C4     A2M 24 
A2M HOP3   3HOP H 0 0 N N N -0.817 0.104  -0.473 -3.883 4.016  -0.354 HOP3   A2M 25 
A2M HOP2   2HOP H 0 0 N N N 50.818 26.021 17.557 -2.157 6.098  1.075  HOP2   A2M 26 
A2M "H5'"  1H5* H 0 1 N N N 48.979 29.881 17.767 -1.204 2.036  0.655  "H5'"  A2M 27 
A2M "H5''" 2H5* H 0 0 N N N 49.357 29.064 16.204 -0.195 3.262  1.465  "H5''" A2M 28 
A2M "H4'"  H4*  H 0 1 N N N 49.275 31.474 15.951 0.033  1.713  3.429  "H4'"  A2M 29 
A2M "H3'"  H3*  H 0 1 N N N 51.375 29.850 14.941 1.592  1.484  1.136  "H3'"  A2M 30 
A2M "HO3'" H3T  H 0 0 N Y N 50.046 31.854 14.214 2.759  0.706  2.615  "HO3'" A2M 31 
A2M "H2'"  H2*  H 0 1 N N N 53.022 30.165 16.479 -0.005 0.000  0.002  "H2'"  A2M 32 
A2M "H1'"  H1*  H 0 1 N N N 52.319 33.047 16.771 -0.213 -1.625 2.603  "H1'"  A2M 33 
A2M "HM'1" 1HM* H 0 0 N N N 54.274 30.349 13.999 3.375  -0.795 0.431  "HM'1" A2M 34 
A2M "HM'2" 2HM* H 0 0 N N N 54.682 29.953 15.703 2.205  0.162  -0.530 "HM'2" A2M 35 
A2M "HM'3" 3HM* H 0 0 N N N 55.562 31.266 14.851 2.644  -1.490 -1.039 "HM'3" A2M 36 
A2M H8     H8   H 0 1 N N N 52.924 30.158 19.269 -3.013 0.033  0.727  H8     A2M 37 
A2M H61    1H6  H 0 1 N N N 55.058 33.117 22.613 -5.208 -3.943 -0.874 H61    A2M 38 
A2M H62    2H6  H 0 1 N N N 55.244 34.875 22.478 -4.843 -5.648 -0.854 H62    A2M 39 
A2M H2     H2   H 0 1 N N N 53.582 36.522 18.849 -0.735 -5.961 1.201  H2     A2M 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 
A2M OP3   P      SING N N 1  
A2M OP3   HOP3   SING N N 2  
A2M P     OP1    DOUB N N 3  
A2M P     OP2    SING N N 4  
A2M P     "O5'"  SING N N 5  
A2M OP2   HOP2   SING N N 6  
A2M "O5'" "C5'"  SING N N 7  
A2M "C5'" "C4'"  SING N N 8  
A2M "C5'" "H5'"  SING N N 9  
A2M "C5'" "H5''" SING N N 10 
A2M "C4'" "O4'"  SING N N 11 
A2M "C4'" "C3'"  SING N N 12 
A2M "C4'" "H4'"  SING N N 13 
A2M "O4'" "C1'"  SING N N 14 
A2M "C3'" "O3'"  SING N N 15 
A2M "C3'" "C2'"  SING N N 16 
A2M "C3'" "H3'"  SING N N 17 
A2M "O3'" "HO3'" SING N N 18 
A2M "C2'" "O2'"  SING N N 19 
A2M "C2'" "C1'"  SING N N 20 
A2M "C2'" "H2'"  SING N N 21 
A2M "O2'" "CM'"  SING N N 22 
A2M "C1'" N9     SING N N 23 
A2M "C1'" "H1'"  SING N N 24 
A2M "CM'" "HM'1" SING N N 25 
A2M "CM'" "HM'2" SING N N 26 
A2M "CM'" "HM'3" SING N N 27 
A2M N9    C8     SING Y N 28 
A2M N9    C4     SING Y N 29 
A2M C8    N7     DOUB Y N 30 
A2M C8    H8     SING N N 31 
A2M N7    C5     SING Y N 32 
A2M C5    C6     SING Y N 33 
A2M C5    C4     DOUB Y N 34 
A2M C6    N6     SING N N 35 
A2M C6    N1     DOUB Y N 36 
A2M N6    H61    SING N N 37 
A2M N6    H62    SING N N 38 
A2M N1    C2     SING Y N 39 
A2M C2    N3     DOUB Y N 40 
A2M C2    H2     SING N N 41 
A2M N3    C4     SING Y 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 
A2M SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OC)C3O"                                                                                                                                        
A2M InChI            InChI                1.02b "InChI=1/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1/f/h18-19H,12H2" 
A2M InChIKey         InChI                1.02b TVGFEBXIZUYVFR-XNALEWAGDG                                                                                                                                                          
A2M SMILES_CANONICAL CACTVS               3.341 "CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23"                                                                                                                    
A2M SMILES           CACTVS               3.341 "CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23"                                                                                                                          
A2M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O"                                                                                                                        
A2M SMILES           "OpenEye OEToolkits" 1.5.0 "COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)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 
A2M "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-O-methyladenosine 5'-(dihydrogen phosphate)
;
A2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
