data_A43
# 
_chem_comp.id                                    A43 
_chem_comp.name                                  
;3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N6 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               DA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1998-01-28 
_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                        330.237 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     A43 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        363D 
_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 
A43 P      P    P 0 1 N N N 14.297 16.754 50.732 -4.705 -0.883 0.134  P      A43 1  
A43 O1P    O1P  O 0 1 N N N 12.873 16.457 50.593 -4.431 -1.531 -1.168 O1P    A43 2  
A43 O2P    O2P  O 0 1 N N N 14.557 17.591 52.092 -5.301 -1.971 1.160  O2P    A43 3  
A43 O3P    O3P  O 0 1 N Y N 15.011 17.446 49.641 -5.775 0.303  -0.072 O3P    A43 4  
A43 "O5'"  O5*  O 0 1 N N N 15.000 15.343 50.939 -3.338 -0.276 0.729  "O5'"  A43 5  
A43 "C5'"  C5*  C 0 1 N N N 16.395 15.221 51.226 -2.800 0.589  -0.273 "C5'"  A43 6  
A43 "C4'"  C4*  C 0 1 N N S 16.733 13.775 51.507 -1.492 1.203  0.232  "C4'"  A43 7  
A43 "O4'"  O4*  O 0 1 N N N 16.025 13.345 52.691 -0.481 0.180  0.381  "O4'"  A43 8  
A43 "C3'"  C3*  C 0 1 N N S 16.284 12.744 50.473 -0.910 2.180  -0.813 "C3'"  A43 9  
A43 "C2'"  C2*  C 0 1 N N N 16.431 11.473 51.296 0.617  1.966  -0.723 "C2'"  A43 10 
A43 "C1'"  C1*  C 0 1 N N R 15.833 11.923 52.631 0.780  0.884  0.368  "C1'"  A43 11 
A43 N9     N9   N 0 1 Y N N 14.396 11.656 52.737 1.873  -0.029 0.022  N9     A43 12 
A43 C8     C8   C 0 1 Y N N 13.390 12.568 52.538 1.752  -1.224 -0.622 C8     A43 13 
A43 N7     N7   N 0 1 Y N N 12.183 12.069 52.671 2.924  -1.772 -0.767 N7     A43 14 
A43 C5     C5   C 0 1 Y N N 12.403 10.743 52.985 3.868  -0.965 -0.227 C5     A43 15 
A43 C6     C6   C 0 1 Y N N 11.528 9.692  53.244 5.265  -1.032 -0.091 C6     A43 16 
A43 N6     N6   N 0 1 N N N 10.196 9.826  53.262 5.972  -2.118 -0.577 N6     A43 17 
A43 N1     N1   N 0 1 Y N N 12.063 8.482  53.492 5.892  -0.028 0.513  N1     A43 18 
A43 C2     C2   C 0 1 Y N N 13.388 8.348  53.493 5.225  1.013  0.979  C2     A43 19 
A43 N3     N3   N 0 1 Y N N 14.321 9.261  53.291 3.917  1.118  0.875  N3     A43 20 
A43 C4     C4   C 0 1 Y N N 13.762 10.464 53.029 3.206  0.166  0.281  C4     A43 21 
A43 N      N    N 0 1 N N N 17.105 12.760 49.278 -1.256 3.566  -0.470 N      A43 22 
A43 H1P    H1P  H 0 1 N N N 12.720 15.966 49.795 ?      ?      ?      H1P    A43 23 
A43 H3P    H3P  H 0 1 N N N 15.937 17.639 49.731 -5.925 0.697  0.798  H3P    A43 24 
A43 "H5'1" 1H5* H 0 0 N N N 16.978 15.571 50.362 -3.514 1.384  -0.489 "H5'1" A43 25 
A43 "H5'2" 2H5* H 0 0 N N N 16.640 15.830 52.109 -2.606 0.018  -1.181 "H5'2" A43 26 
A43 "H4'"  H4*  H 0 1 N N N 17.832 13.792 51.554 -1.656 1.716  1.179  "H4'"  A43 27 
A43 "H3'"  H3*  H 0 1 N N N 15.277 12.901 50.059 -1.272 1.933  -1.811 "H3'"  A43 28 
A43 "H2'1" 1H2* H 0 0 N N N 15.862 10.639 50.858 1.010  1.610  -1.675 "H2'1" A43 29 
A43 "H2'2" 2H2* H 0 0 N N N 17.461 11.092 51.364 1.116  2.888  -0.424 "H2'2" A43 30 
A43 "H1'"  H1*  H 0 1 N N N 16.323 11.370 53.446 0.966  1.347  1.337  "H1'"  A43 31 
A43 H8     H8   H 0 1 N N N 13.572 13.586 52.298 0.821  -1.654 -0.961 H8     A43 32 
A43 H6N1   1H6N H 0 0 N N N 9.783  10.714 53.084 5.504  -2.844 -1.017 H6N1   A43 33 
A43 H6N2   2H6N H 0 0 N N N 9.619  9.038  53.453 6.937  -2.152 -0.477 H6N2   A43 34 
A43 H2     H2   H 0 1 N N N 13.746 7.367  53.683 5.774  1.807  1.464  H2     A43 35 
A43 HN1    1HN  H 0 1 N N N 17.306 11.793 48.986 -0.824 4.154  -1.167 HN1    A43 36 
A43 HN2    2HN  H 0 1 N N N 16.603 13.249 48.523 -2.253 3.655  -0.594 HN2    A43 37 
# 
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 
A43 P     O1P    SING N N 1  
A43 P     O2P    DOUB N N 2  
A43 P     O3P    SING N N 3  
A43 P     "O5'"  SING N N 4  
A43 O1P   H1P    SING N N 5  
A43 O3P   H3P    SING N N 6  
A43 "O5'" "C5'"  SING N N 7  
A43 "C5'" "C4'"  SING N N 8  
A43 "C5'" "H5'1" SING N N 9  
A43 "C5'" "H5'2" SING N N 10 
A43 "C4'" "O4'"  SING N N 11 
A43 "C4'" "C3'"  SING N N 12 
A43 "C4'" "H4'"  SING N N 13 
A43 "O4'" "C1'"  SING N N 14 
A43 "C3'" "C2'"  SING N N 15 
A43 "C3'" N      SING N N 16 
A43 "C3'" "H3'"  SING N N 17 
A43 "C2'" "C1'"  SING N N 18 
A43 "C2'" "H2'1" SING N N 19 
A43 "C2'" "H2'2" SING N N 20 
A43 "C1'" N9     SING N N 21 
A43 "C1'" "H1'"  SING N N 22 
A43 N9    C8     SING Y N 23 
A43 N9    C4     SING Y N 24 
A43 C8    N7     DOUB Y N 25 
A43 C8    H8     SING N N 26 
A43 N7    C5     SING Y N 27 
A43 C5    C6     DOUB Y N 28 
A43 C5    C4     SING Y N 29 
A43 C6    N6     SING N N 30 
A43 C6    N1     SING Y N 31 
A43 N6    H6N1   SING N N 32 
A43 N6    H6N2   SING N N 33 
A43 N1    C2     DOUB Y N 34 
A43 C2    N3     SING Y N 35 
A43 C2    H2     SING N N 36 
A43 N3    C4     DOUB Y N 37 
A43 N     HN1    SING N N 38 
A43 N     HN2    SING N N 39 
# 
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 
A43 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3N"                                                                                                                         
A43 InChI            InChI                1.02b "InChI=1/C10H15N6O5P/c11-5-1-7(21-6(5)2-20-22(17,18)19)16-4-15-8-9(12)13-3-14-10(8)16/h3-7H,1-2,11H2,(H2,12,13,14)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,12H2" 
A43 InChIKey         InChI                1.02b CQMGILZSAPHZQF-RVSIEZTIDS                                                                                                                                       
A43 SMILES_CANONICAL CACTVS               3.341 "N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                         
A43 SMILES           CACTVS               3.341 "N[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                              
A43 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)N)N"                                                                                                      
A43 SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)N)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 
A43 "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-amino-2',3'-dideoxyadenosine 5'-(dihydrogen phosphate)
;
A43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
