data_A47
# 
_chem_comp.id                                    A47 
_chem_comp.name                                  
;N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-16 
_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                        361.248 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     A47 
_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        1EDR 
_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 
A47 O3P    O3P  O 0 1 N Y N 4.336  -7.547 16.547 -4.691 2.112  0.864  O3P    A47 1  
A47 P      P    P 0 1 N N N 4.882  -6.275 17.080 -5.222 1.190  -0.165 P      A47 2  
A47 O1P    O1P  O 0 1 N N N 4.403  -5.753 18.397 -5.886 2.042  -1.358 O1P    A47 3  
A47 O2P    O2P  O 0 1 N N N 4.639  -5.201 15.910 -6.336 0.234  0.496  O2P    A47 4  
A47 "O5'"  O5*  O 0 1 N N N 6.470  -6.373 17.138 -4.022 0.291  -0.750 "O5'"  A47 5  
A47 "C5'"  C5*  C 0 1 N N N 7.245  -6.441 15.937 -3.400 -0.347 0.367  "C5'"  A47 6  
A47 "C4'"  C4*  C 0 1 N N R 8.652  -5.959 16.202 -2.245 -1.222 -0.123 "C4'"  A47 7  
A47 "O4'"  O4*  O 0 1 N N N 8.648  -4.545 16.519 -1.145 -0.406 -0.588 "O4'"  A47 8  
A47 "C3'"  C3*  C 0 1 N N S 9.377  -6.657 17.356 -1.631 -2.024 1.053  "C3'"  A47 9  
A47 "O3'"  O3*  O 0 1 N N N 10.638 -7.125 16.858 -2.341 -3.246 1.263  "O3'"  A47 10 
A47 "C2'"  C2*  C 0 1 N N N 9.575  -5.567 18.402 -0.196 -2.300 0.542  "C2'"  A47 11 
A47 "C1'"  C1*  C 0 1 N N R 9.522  -4.278 17.601 0.033  -1.228 -0.541 "C1'"  A47 12 
A47 N9     N9   N 0 1 Y N N 8.989  -3.113 18.312 1.197  -0.409 -0.193 N9     A47 13 
A47 C8     C8   C 0 1 Y N N 7.713  -2.942 18.790 1.177  0.781  0.471  C8     A47 14 
A47 N7     N7   N 0 1 Y N N 7.498  -1.763 19.324 2.390  1.233  0.610  N7     A47 15 
A47 C5     C5   C 0 1 Y N N 8.720  -1.116 19.203 3.263  0.361  0.051  C5     A47 16 
A47 C6     C6   C 0 1 Y N N 9.150  0.171  19.568 4.659  0.325  -0.106 C6     A47 17 
A47 N6     N6   N 0 1 N N N 8.320  1.150  20.140 5.454  1.345  0.387  N6     A47 18 
A47 N1     N1   N 0 1 Y N N 10.432 0.494  19.308 5.198  -0.715 -0.734 N1     A47 19 
A47 C2     C2   C 0 1 Y N N 11.219 -0.410 18.719 4.447  -1.693 -1.208 C2     A47 20 
A47 N3     N3   N 0 1 Y N N 10.931 -1.645 18.325 3.136  -1.698 -1.089 N3     A47 21 
A47 C4     C4   C 0 1 Y N N 9.653  -1.942 18.597 2.508  -0.700 -0.476 C4     A47 22 
A47 O1     O1   O 0 1 N N N 7.093  0.612  20.663 6.859  1.288  0.224  O1     A47 23 
A47 C1     C1   C 0 1 N N N 6.049  1.459  20.399 7.393  2.467  0.830  C1     A47 24 
A47 H1P    H1P  H 0 1 N N N 4.753  -4.938 18.738 -6.598 2.565  -0.966 H1P    A47 25 
A47 H2P    H2P  H 0 1 N N N 4.989  -4.386 16.251 -6.655 -0.350 -0.206 H2P    A47 26 
A47 "H5'1" 1H5* H 0 0 N N N 6.764  -5.886 15.098 -4.132 -0.968 0.884  "H5'1" A47 27 
A47 "H5'2" 2H5* H 0 0 N N N 7.231  -7.461 15.488 -3.018 0.410  1.051  "H5'2" A47 28 
A47 "H4'"  H4*  H 0 1 N N N 9.252  -6.106 15.274 -2.582 -1.894 -0.912 "H4'"  A47 29 
A47 "H3'"  H3*  H 0 1 N N N 8.768  -7.498 17.763 -1.612 -1.426 1.964  "H3'"  A47 30 
A47 HA     HA   H 0 1 N N N 11.088 -7.558 17.574 -1.857 -3.738 1.940  HA     A47 31 
A47 "H2'1" 1H2* H 0 0 N N N 10.495 -5.686 19.020 -0.130 -3.299 0.110  "H2'1" A47 32 
A47 "H2'2" 2H2* H 0 0 N N N 8.854  -5.609 19.251 0.526  -2.185 1.352  "H2'2" A47 33 
A47 "H1'"  H1*  H 0 1 N N N 10.539 -4.042 17.209 0.191  -1.705 -1.507 "H1'"  A47 34 
A47 H8     H8   H 0 1 N N N 6.939  -3.725 18.730 0.286  1.277  0.828  H8     A47 35 
A47 H6     H6   H 0 1 N N N 8.563  2.140  20.180 5.048  2.098  0.843  H6     A47 36 
A47 H2     H2   H 0 1 N N N 12.256 -0.084 18.533 4.927  -2.519 -1.712 H2     A47 37 
A47 H1C1   1H1C H 0 0 N N N 5.098  1.042  20.805 8.478  2.468  0.730  H1C1   A47 38 
A47 H1C2   2H1C H 0 0 N N N 5.969  1.694  19.312 6.981  3.347  0.336  H1C2   A47 39 
A47 H1C3   3H1C H 0 0 N N N 6.245  2.490  20.777 7.126  2.485  1.887  H1C3   A47 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 
A47 O3P   P      DOUB N N 1  
A47 P     O1P    SING N N 2  
A47 P     O2P    SING N N 3  
A47 P     "O5'"  SING N N 4  
A47 O1P   H1P    SING N N 5  
A47 O2P   H2P    SING N N 6  
A47 "O5'" "C5'"  SING N N 7  
A47 "C5'" "C4'"  SING N N 8  
A47 "C5'" "H5'1" SING N N 9  
A47 "C5'" "H5'2" SING N N 10 
A47 "C4'" "O4'"  SING N N 11 
A47 "C4'" "C3'"  SING N N 12 
A47 "C4'" "H4'"  SING N N 13 
A47 "O4'" "C1'"  SING N N 14 
A47 "C3'" "O3'"  SING N N 15 
A47 "C3'" "C2'"  SING N N 16 
A47 "C3'" "H3'"  SING N N 17 
A47 "O3'" HA     SING N N 18 
A47 "C2'" "C1'"  SING N N 19 
A47 "C2'" "H2'1" SING N N 20 
A47 "C2'" "H2'2" SING N N 21 
A47 "C1'" N9     SING N N 22 
A47 "C1'" "H1'"  SING N N 23 
A47 N9    C8     SING Y N 24 
A47 N9    C4     SING Y N 25 
A47 C8    N7     DOUB Y N 26 
A47 C8    H8     SING N N 27 
A47 N7    C5     SING Y N 28 
A47 C5    C6     DOUB Y N 29 
A47 C5    C4     SING Y N 30 
A47 C6    N6     SING N N 31 
A47 C6    N1     SING Y N 32 
A47 N6    O1     SING N N 33 
A47 N6    H6     SING N N 34 
A47 N1    C2     DOUB Y N 35 
A47 C2    N3     SING Y N 36 
A47 C2    H2     SING N N 37 
A47 N3    C4     DOUB Y N 38 
A47 O1    C1     SING N N 39 
A47 C1    H1C1   SING N N 40 
A47 C1    H1C2   SING N N 41 
A47 C1    H1C3   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 
A47 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c2ncnc1NOC)CC3O"                                                                                                                                
A47 InChI            InChI                1.02b "InChI=1/C11H16N5O7P/c1-21-15-10-9-11(13-4-12-10)16(5-14-9)8-2-6(17)7(23-8)3-22-24(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,15)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h15,18-19H" 
A47 InChIKey         InChI                1.02b QJYOZLCAFJUNMR-DNRXUGHNDZ                                                                                                                                              
A47 SMILES_CANONICAL CACTVS               3.341 "CONc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3"                                                                                                             
A47 SMILES           CACTVS               3.341 "CONc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3"                                                                                                                 
A47 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CONc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O"                                                                                                             
A47 SMILES           "OpenEye OEToolkits" 1.5.0 "CONc1c2c(ncn1)n(cn2)C3CC(C(O3)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 
A47 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-N-methoxyadenosine 5'-(dihydrogen phosphate)
;
A47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate" 
# 
