data_A40
# 
_chem_comp.id                                    A40 
_chem_comp.name                                  
;N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H17 N6 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               DA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1995-01-15 
_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                         A35 
_chem_comp.formula_weight                        360.263 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     A40 
_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        1D35 
_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 
A40 N1     N1   N 0 1 Y N N 15.117 13.495 11.613 5.318  0.597  -0.127 N1     A40 1  
A40 C2     C2   C 0 1 Y N N 16.132 12.612 11.560 4.793  -0.523 -0.607 C2     A40 2  
A40 C4     C4   C 0 1 Y N N 17.640 14.232 11.724 2.651  0.134  -0.069 C4     A40 3  
A40 C5     C5   C 0 1 Y N N 16.689 15.213 11.809 3.162  1.335  0.451  C5     A40 4  
A40 C6     C6   C 0 1 Y N N 15.320 14.836 11.730 4.552  1.543  0.405  C6     A40 5  
A40 C8     C8   C 0 1 Y N N 18.554 16.220 11.920 1.009  1.388  0.704  C8     A40 6  
A40 N2     N2   N 0 1 N N N 15.781 11.315 11.433 5.636  -1.478 -1.151 N2     A40 7  
A40 N3     N3   N 0 1 Y N N 17.451 12.896 11.592 3.490  -0.756 -0.588 N3     A40 8  
A40 N9     N9   N 0 1 Y N N 18.857 14.892 11.783 1.291  0.195  0.104  N9     A40 9  
A40 N7     N7   N 0 1 Y N N 17.263 16.481 11.920 2.107  2.055  0.906  N7     A40 10 
A40 N6     N6   N 0 1 N N N 14.299 15.663 11.783 5.109  2.708  0.902  N6     A40 11 
A40 P      P    P 0 1 N N N 22.794 18.126 14.029 -5.290 0.617  -0.412 P      A40 12 
A40 O1P    O1P  O 0 1 N N N 22.454 19.271 13.240 -6.089 -0.347 0.376  O1P    A40 13 
A40 O2P    O2P  O 0 1 N N N 21.894 18.233 15.354 -4.974 1.914  0.487  O2P    A40 14 
A40 "O5'"  O5*  O 0 1 N N N 22.173 16.793 13.340 -3.908 -0.073 -0.864 "O5'"  A40 15 
A40 "C5'"  C5*  C 0 1 N N N 22.648 15.587 13.950 -3.275 -0.547 0.327  "C5'"  A40 16 
A40 "C4'"  C4*  C 0 1 N N R 22.088 14.456 13.128 -1.948 -1.218 -0.033 "C4'"  A40 17 
A40 "O4'"  O4*  O 0 1 N N N 20.691 14.423 13.160 -0.976 -0.236 -0.459 "O4'"  A40 18 
A40 "C1'"  C1*  C 0 1 N N R 20.179 14.265 11.799 0.321  -0.831 -0.284 "C1'"  A40 19 
A40 "C2'"  C2*  C 0 1 N N N 21.222 14.932 10.951 0.199  -1.886 0.832  "C2'"  A40 20 
A40 "C3'"  C3*  C 0 1 N N S 22.499 14.538 11.634 -1.299 -1.853 1.223  "C3'"  A40 21 
A40 "O3'"  O3*  O 0 1 N N N 23.042 13.267 11.269 -1.798 -3.174 1.443  "O3'"  A40 22 
A40 O3P    O3P  O 0 1 N Y N 24.178 17.896 14.538 -6.121 1.060  -1.719 O3P    A40 23 
A40 CH2    CH2  C 0 1 N N N 16.956 10.455 11.332 7.081  -1.242 -1.190 CH2    A40 24 
A40 H8     H8   H 0 1 N N N 19.324 17.003 12.021 0.019  1.728  0.971  H8     A40 25 
A40 H2     H2   H 0 1 N N N 14.818 10.979 11.410 5.269  -2.302 -1.507 H2     A40 26 
A40 H6N1   1H6N H 0 0 N N N 14.451 16.668 11.871 6.069  2.841  0.864  H6N1   A40 27 
A40 H6N2   2H6N H 0 0 N N N 13.317 15.393 11.726 4.539  3.391  1.288  H6N2   A40 28 
A40 H2P    H2P  H 0 1 N N N 22.120 17.473 15.878 -4.453 2.516  -0.063 H2P    A40 29 
A40 "H5'1" 1H5* H 0 0 N N N 22.403 15.512 15.035 -3.925 -1.270 0.820  "H5'1" A40 30 
A40 "H5'2" 2H5* H 0 0 N N N 23.757 15.551 14.059 -3.088 0.291  0.998  "H5'2" A40 31 
A40 "H4'"  H4*  H 0 1 N N N 22.471 13.496 13.545 -2.097 -1.969 -0.810 "H4'"  A40 32 
A40 "H1'"  H1*  H 0 1 N N N 20.099 13.184 11.537 0.638  -1.308 -1.212 "H1'"  A40 33 
A40 "H2'1" 1H2* H 0 0 N N N 21.083 16.030 10.815 0.474  -2.872 0.457  "H2'1" A40 34 
A40 "H2'2" 2H2* H 0 0 N N N 21.174 14.680 9.866  0.821  -1.614 1.684  "H2'2" A40 35 
A40 "H3'"  H3*  H 0 1 N N N 23.267 15.334 11.494 -1.458 -1.228 2.101  "H3'"  A40 36 
A40 HA     HA   H 0 1 N N N 23.850 13.018 11.701 -1.290 -3.546 2.177  HA     A40 37 
A40 H3P    H3P  H 0 1 N N N 24.404 17.136 15.062 -6.939 1.468  -1.405 H3P    A40 38 
A40 HH21   1HH2 H 0 0 N N N 16.666 9.384  11.227 7.455  -1.108 -0.175 HH21   A40 39 
A40 HH22   2HH2 H 0 0 N N N 17.651 10.609 12.191 7.576  -2.097 -1.651 HH22   A40 40 
A40 HH23   3HH2 H 0 0 N N N 17.631 10.779 10.505 7.287  -0.345 -1.775 HH23   A40 41 
# 
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 
A40 N1    C2     DOUB Y N 1  
A40 N1    C6     SING Y N 2  
A40 C2    N2     SING N N 3  
A40 C2    N3     SING Y N 4  
A40 C4    C5     SING Y N 5  
A40 C4    N3     DOUB Y N 6  
A40 C4    N9     SING Y N 7  
A40 C5    C6     DOUB Y N 8  
A40 C5    N7     SING Y N 9  
A40 C6    N6     SING N N 10 
A40 C8    N9     SING Y N 11 
A40 C8    N7     DOUB Y N 12 
A40 C8    H8     SING N N 13 
A40 N2    CH2    SING N N 14 
A40 N2    H2     SING N N 15 
A40 N9    "C1'"  SING N N 16 
A40 N6    H6N1   SING N N 17 
A40 N6    H6N2   SING N N 18 
A40 P     O1P    DOUB N N 19 
A40 P     O2P    SING N N 20 
A40 P     "O5'"  SING N N 21 
A40 P     O3P    SING N N 22 
A40 O2P   H2P    SING N N 23 
A40 "O5'" "C5'"  SING N N 24 
A40 "C5'" "C4'"  SING N N 25 
A40 "C5'" "H5'1" SING N N 26 
A40 "C5'" "H5'2" SING N N 27 
A40 "C4'" "O4'"  SING N N 28 
A40 "C4'" "C3'"  SING N N 29 
A40 "C4'" "H4'"  SING N N 30 
A40 "O4'" "C1'"  SING N N 31 
A40 "C1'" "C2'"  SING N N 32 
A40 "C1'" "H1'"  SING N N 33 
A40 "C2'" "C3'"  SING N N 34 
A40 "C2'" "H2'1" SING N N 35 
A40 "C2'" "H2'2" SING N N 36 
A40 "C3'" "O3'"  SING N N 37 
A40 "C3'" "H3'"  SING N N 38 
A40 "O3'" HA     SING N N 39 
A40 O3P   H3P    SING N N 40 
A40 CH2   HH21   SING N N 41 
A40 CH2   HH22   SING N N 42 
A40 CH2   HH23   SING N N 43 
# 
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 
A40 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)NC)N)CC3O"                                                                                                                                     
A40 InChI            InChI                1.02b "InChI=1/C11H17N6O6P/c1-13-11-15-9(12)8-10(16-11)17(4-14-8)7-2-5(18)6(23-7)3-22-24(19,20)21/h4-7,18H,2-3H2,1H3,(H2,19,20,21)(H3,12,13,15,16)/t5-,6+,7+/m0/s1/f/h13,19-20H,12H2" 
A40 InChIKey         InChI                1.02b CADXCCUKYVHUJO-PKKBXXIYDN                                                                                                                                                       
A40 SMILES_CANONICAL CACTVS               3.341 "CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1"                                                                                                                    
A40 SMILES           CACTVS               3.341 "CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1"                                                                                                                        
A40 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N"                                                                                                                    
A40 SMILES           "OpenEye OEToolkits" 1.5.0 "CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N"                                                                                                                                 
# 
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 
A40 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-2-(methylamino)adenosine 5'-(dihydrogen phosphate)
;
A40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-amino-2-methylamino-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
