data_PA7
# 
_chem_comp.id                                    PA7 
_chem_comp.name                                  "N-PROPYL CARBOXYAMIDO ADENOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        322.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PA7 
_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        1U0Y 
_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 
PA7 "C5'" C5*  C 0 1 N N N 26.638 14.681 22.011 2.966  0.500  0.512  "C5'" PA7 1  
PA7 "O5'" O5*  O 0 1 N N N 27.779 15.408 22.397 2.791  1.689  0.674  "O5'" PA7 2  
PA7 "N5'" N5*  N 0 1 N N N 26.666 13.255 21.977 4.192  0.036  0.196  "N5'" PA7 3  
PA7 C51   C51  C 0 1 N N N 26.960 12.614 20.722 5.312  0.969  0.049  C51   PA7 4  
PA7 C52   C52  C 0 1 N N N 27.749 11.354 20.997 6.580  0.190  -0.309 C52   PA7 5  
PA7 C53   C53  C 0 1 N N N 26.956 10.171 20.452 7.750  1.164  -0.463 C53   PA7 6  
PA7 "C4'" C4*  C 0 1 N N S 25.360 15.366 21.643 1.814  -0.460 0.663  "C4'" PA7 7  
PA7 "O4'" O4*  O 0 1 N N N 24.733 15.937 22.778 0.610  0.246  1.034  "O4'" PA7 8  
PA7 "C3'" C3*  C 0 1 N N S 25.508 16.490 20.626 1.455  -1.102 -0.701 "C3'" PA7 9  
PA7 "O3'" O3*  O 0 1 N N N 25.421 16.058 19.287 2.254  -2.260 -0.951 "O3'" PA7 10 
PA7 "C2'" C2*  C 0 1 N N R 24.423 17.467 21.061 -0.031 -1.489 -0.494 "C2'" PA7 11 
PA7 "O2'" O2*  O 0 1 N N N 23.189 17.126 20.434 -0.144 -2.869 -0.141 "O2'" PA7 12 
PA7 "C1'" C1*  C 0 1 N N R 24.398 17.309 22.602 -0.498 -0.594 0.670  "C1'" PA7 13 
PA7 N9    N9   N 0 1 Y N N 25.360 18.244 23.248 -1.630 0.232  0.245  N9    PA7 14 
PA7 C8    C8   C 0 1 Y N N 26.550 17.960 23.902 -1.564 1.505  -0.238 C8    PA7 15 
PA7 N7    N7   N 0 1 Y N N 27.137 19.036 24.374 -2.759 1.937  -0.519 N7    PA7 16 
PA7 C5    C5   C 0 1 Y N N 26.277 20.080 24.027 -3.666 0.972  -0.234 C5    PA7 17 
PA7 C6    C6   C 0 1 Y N N 26.309 21.497 24.245 -5.064 0.871  -0.329 C6    PA7 18 
PA7 N6    N6   N 0 1 N N N 27.307 22.102 24.902 -5.820 1.927  -0.808 N6    PA7 19 
PA7 N1    N1   N 0 1 Y N N 25.270 22.264 23.769 -5.644 -0.263 0.052  N1    PA7 20 
PA7 C2    C2   C 0 1 Y N N 24.253 21.670 23.105 -4.931 -1.276 0.509  C2    PA7 21 
PA7 N3    N3   N 0 1 Y N N 24.110 20.358 22.833 -3.620 -1.226 0.615  N3    PA7 22 
PA7 C4    C4   C 0 1 Y N N 25.171 19.605 23.326 -2.952 -0.136 0.254  C4    PA7 23 
PA7 "H5'" H5*  H 0 1 N N N 26.482 12.712 22.820 4.332  -0.915 0.066  "H5'" PA7 24 
PA7 H511  1H51 H 0 0 N N N 26.044 12.420 20.116 5.466  1.503  0.986  H511  PA7 25 
PA7 H512  2H51 H 0 0 N N N 27.477 13.294 20.005 5.089  1.683  -0.744 H512  PA7 26 
PA7 H521  1H52 H 0 0 N N N 28.787 11.399 20.593 6.426  -0.344 -1.247 H521  PA7 27 
PA7 H522  2H52 H 0 0 N N N 28.012 11.236 22.074 6.804  -0.524 0.483  H522  PA7 28 
PA7 H531  1H53 H 0 0 N N N 27.537 9.241  20.654 7.904  1.698  0.475  H531  PA7 29 
PA7 H532  2H53 H 0 0 N N N 25.917 10.125 20.855 8.653  0.610  -0.718 H532  PA7 30 
PA7 H533  3H53 H 0 0 N N N 26.693 10.288 19.374 7.526  1.878  -1.255 H533  PA7 31 
PA7 "H4'" H4*  H 0 1 N N N 24.751 14.549 21.189 2.050  -1.228 1.399  "H4'" PA7 32 
PA7 "H3'" H3*  H 0 1 N N N 26.519 16.958 20.622 1.560  -0.377 -1.508 "H3'" PA7 33 
PA7 H2    H2   H 0 1 N N N 25.513 16.759 18.652 3.163  -1.953 -1.070 H2    PA7 34 
PA7 "H2'" H2*  H 0 1 N N N 24.606 18.527 20.770 -0.610 -1.277 -1.393 "H2'" PA7 35 
PA7 H1    H1   H 0 1 N N N 22.512 17.735 20.705 0.161  -3.378 -0.904 H1    PA7 36 
PA7 "H1'" H1*  H 0 1 N N N 23.422 17.563 23.077 -0.788 -1.212 1.519  "H1'" PA7 37 
PA7 H8    H8   H 0 1 N N N 26.993 16.959 24.035 -0.654 2.072  -0.369 H8    PA7 38 
PA7 HN61  1HN6 H 0 0 N N N 27.329 23.109 25.057 -5.385 2.749  -1.082 HN61  PA7 39 
PA7 HN62  2HN6 H 0 0 N N N 28.180 21.841 24.443 -6.784 1.845  -0.868 HN62  PA7 40 
PA7 H3    H3   H 0 1 N N N 23.447 22.331 22.743 -5.443 -2.179 0.808  H3    PA7 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 
PA7 "C5'" "O5'" DOUB N N 1  
PA7 "C5'" "N5'" SING N N 2  
PA7 "C5'" "C4'" SING N N 3  
PA7 "N5'" C51   SING N N 4  
PA7 "N5'" "H5'" SING N N 5  
PA7 C51   C52   SING N N 6  
PA7 C51   H511  SING N N 7  
PA7 C51   H512  SING N N 8  
PA7 C52   C53   SING N N 9  
PA7 C52   H521  SING N N 10 
PA7 C52   H522  SING N N 11 
PA7 C53   H531  SING N N 12 
PA7 C53   H532  SING N N 13 
PA7 C53   H533  SING N N 14 
PA7 "C4'" "O4'" SING N N 15 
PA7 "C4'" "C3'" SING N N 16 
PA7 "C4'" "H4'" SING N N 17 
PA7 "O4'" "C1'" SING N N 18 
PA7 "C3'" "O3'" SING N N 19 
PA7 "C3'" "C2'" SING N N 20 
PA7 "C3'" "H3'" SING N N 21 
PA7 "O3'" H2    SING N N 22 
PA7 "C2'" "O2'" SING N N 23 
PA7 "C2'" "C1'" SING N N 24 
PA7 "C2'" "H2'" SING N N 25 
PA7 "O2'" H1    SING N N 26 
PA7 "C1'" N9    SING N N 27 
PA7 "C1'" "H1'" SING N N 28 
PA7 N9    C8    SING Y N 29 
PA7 N9    C4    SING Y N 30 
PA7 C8    N7    DOUB Y N 31 
PA7 C8    H8    SING N N 32 
PA7 N7    C5    SING Y N 33 
PA7 C5    C6    SING Y N 34 
PA7 C5    C4    DOUB Y N 35 
PA7 C6    N6    SING N N 36 
PA7 C6    N1    DOUB Y N 37 
PA7 N6    HN61  SING N N 38 
PA7 N6    HN62  SING N N 39 
PA7 N1    C2    SING Y N 40 
PA7 C2    N3    DOUB Y N 41 
PA7 C2    H3    SING N N 42 
PA7 N3    C4    SING Y 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 
PA7 SMILES           ACDLabs              10.04 O=C(NCCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O                                                                                                                                     
PA7 InChI            InChI                1.02b InChI=1/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1/f/h15H,14H2 
PA7 InChIKey         InChI                1.02b UQGKLARJCHZHSS-QERVZAFLDT                                                                                                                                                  
PA7 SMILES_CANONICAL CACTVS               3.341 CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23                                                                                                                    
PA7 SMILES           CACTVS               3.341 CCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23                                                                                                                         
PA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O                                                                                                                   
PA7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)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 
PA7 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide (non-preferred name)" 
PA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyl-oxolane-2-carboxamide                                   
# 
