data_SRP
# 
_chem_comp.id                                    SRP 
_chem_comp.name                                  "SERYL ADENYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N6 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-29 
_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                        434.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SRP 
_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        1WLE 
_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 
SRP PA     PA   P 0 1 N N S 72.368 33.936 66.843 3.185  0.921  0.250  PA     SRP 1  
SRP O1A    O1A  O 0 1 N N N 71.052 34.477 66.668 2.904  0.430  1.617  O1A    SRP 2  
SRP O2A    O2A  O 0 1 N N N 73.305 33.754 65.742 3.845  2.388  0.331  O2A    SRP 3  
SRP O3A    O3A  O 0 1 N N N 72.903 33.655 68.292 4.204  -0.086 -0.484 O3A    SRP 4  
SRP "O5'"  O5*  O 0 1 N N N 71.648 32.672 66.737 1.810  0.998  -0.585 "O5'"  SRP 5  
SRP "C5'"  C5*  C 0 1 N N N 71.483 31.422 66.800 0.910  1.808  0.173  "C5'"  SRP 6  
SRP "C4'"  C4*  C 0 1 N N R 71.561 30.051 66.260 -0.423 1.921  -0.569 "C4'"  SRP 7  
SRP "O4'"  O4*  O 0 1 N N N 70.150 29.770 66.132 -1.071 0.639  -0.609 "O4'"  SRP 8  
SRP "C3'"  C3*  C 0 1 N N S 72.071 30.452 64.895 -1.360 2.888  0.181  "C3'"  SRP 9  
SRP "O3'"  O3*  O 0 1 N N N 73.466 30.304 64.678 -1.719 3.993  -0.650 "O3'"  SRP 10 
SRP "C2'"  C2*  C 0 1 N N R 71.158 29.614 63.976 -2.608 2.025  0.507  "C2'"  SRP 11 
SRP "O2'"  O2*  O 0 1 N N N 71.754 28.344 63.758 -3.809 2.774  0.310  "O2'"  SRP 12 
SRP "C1'"  C1*  C 0 1 N N R 69.822 29.470 64.740 -2.492 0.881  -0.533 "C1'"  SRP 13 
SRP N9     N9   N 0 1 Y N N 68.765 30.408 64.303 -3.195 -0.316 -0.067 N9     SRP 14 
SRP C8     C8   C 0 1 Y N N 68.620 31.793 64.508 -2.660 -1.331 0.668  C8     SRP 15 
SRP N7     N7   N 0 1 Y N N 67.555 32.301 63.978 -3.566 -2.234 0.907  N7     SRP 16 
SRP C5     C5   C 0 1 Y N N 66.958 31.193 63.387 -4.738 -1.857 0.341  C5     SRP 17 
SRP C6     C6   C 0 1 Y N N 65.745 31.018 62.624 -6.026 -2.414 0.269  C6     SRP 18 
SRP N6     N6   N 0 1 N N N 64.935 32.030 62.355 -6.306 -3.628 0.872  N6     SRP 19 
SRP N1     N1   N 0 1 Y N N 65.422 29.747 62.162 -6.968 -1.749 -0.391 N1     SRP 20 
SRP C2     C2   C 0 1 Y N N 66.229 28.695 62.423 -6.710 -0.590 -0.969 C2     SRP 21 
SRP N3     N3   N 0 1 Y N N 67.386 28.727 63.123 -5.519 -0.030 -0.928 N3     SRP 22 
SRP C4     C4   C 0 1 Y N N 67.691 30.045 63.583 -4.515 -0.619 -0.286 C4     SRP 23 
SRP O      O    O 0 1 N N N 71.068 33.682 69.682 5.675  0.102  1.154  O      SRP 24 
SRP C      C    C 0 1 N N N 72.291 33.750 69.579 5.380  -0.385 0.088  C      SRP 25 
SRP CA     CA   C 0 1 N N S 73.179 33.682 70.824 6.334  -1.328 -0.599 CA     SRP 26 
SRP N      N    N 0 1 N N N 72.341 33.753 72.030 7.688  -1.132 -0.062 N      SRP 27 
SRP CB     CB   C 0 1 N N N 73.986 32.381 70.828 5.891  -2.771 -0.352 CB     SRP 28 
SRP OG     OG   O 0 1 N N N 73.131 31.263 70.572 6.725  -3.660 -1.098 OG     SRP 29 
SRP H2A    H2A  H 0 1 N N N 74.177 33.395 65.858 4.011  2.670  -0.578 H2A    SRP 30 
SRP "H5'1" 1H5* H 0 0 N N N 72.046 31.243 67.745 0.745  1.352  1.149  "H5'1" SRP 31 
SRP "H5'2" 2H5* H 0 0 N N N 70.394 31.426 67.043 1.339  2.802  0.304  "H5'2" SRP 32 
SRP "H4'"  H4*  H 0 1 N N N 72.125 29.235 66.770 -0.253 2.283  -1.583 "H4'"  SRP 33 
SRP "H3'"  H3*  H 0 1 N N N 72.006 31.549 64.709 -0.889 3.239  1.099  "H3'"  SRP 34 
SRP H2     H2   H 0 1 N N N 73.786 30.556 63.820 -2.350 4.527  -0.148 H2     SRP 35 
SRP "H2'"  H2*  H 0 1 N N N 71.001 30.087 62.978 -2.557 1.634  1.523  "H2'"  SRP 36 
SRP H1     H1   H 0 1 N N N 71.191 27.828 63.192 -3.821 3.466  0.984  H1     SRP 37 
SRP "H1'"  H1*  H 0 1 N N N 69.412 28.448 64.561 -2.879 1.201  -1.500 "H1'"  SRP 38 
SRP H8     H8   H 0 1 N N N 69.311 32.451 65.060 -1.634 -1.380 1.004  H8     SRP 39 
SRP HN61   1HN6 H 0 0 N N N 64.078 31.906 61.815 -5.610 -4.104 1.351  HN61   SRP 40 
SRP HN62   2HN6 H 0 0 N N N 65.486 32.757 61.900 -7.199 -4.003 0.816  HN62   SRP 41 
SRP H3     H3   H 0 1 N N N 65.912 27.715 62.026 -7.505 -0.083 -1.495 H3     SRP 42 
SRP HA     HA   H 0 1 N N N 73.887 34.543 70.813 6.336  -1.126 -1.670 HA     SRP 43 
SRP HN1    1HN  H 0 1 N N N 72.932 33.707 72.859 7.639  -1.329 0.926  HN1    SRP 44 
SRP HN2    2HN  H 0 1 N N N 71.613 33.038 72.036 8.268  -1.849 -0.472 HN2    SRP 45 
SRP HB1    1HB  H 0 1 N N N 74.841 32.421 70.114 5.975  -3.000 0.710  HB1    SRP 46 
SRP HB2    2HB  H 0 1 N N N 74.564 32.253 71.772 4.856  -2.893 -0.670 HB2    SRP 47 
SRP HOG    HOG  H 0 1 N N N 73.631 30.455 70.574 6.413  -4.556 -0.914 HOG    SRP 48 
# 
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 
SRP PA    O1A    DOUB N N 1  
SRP PA    O2A    SING N N 2  
SRP PA    O3A    SING N N 3  
SRP PA    "O5'"  SING N N 4  
SRP O2A   H2A    SING N N 5  
SRP O3A   C      SING N N 6  
SRP "O5'" "C5'"  SING N N 7  
SRP "C5'" "C4'"  SING N N 8  
SRP "C5'" "H5'1" SING N N 9  
SRP "C5'" "H5'2" SING N N 10 
SRP "C4'" "O4'"  SING N N 11 
SRP "C4'" "C3'"  SING N N 12 
SRP "C4'" "H4'"  SING N N 13 
SRP "O4'" "C1'"  SING N N 14 
SRP "C3'" "O3'"  SING N N 15 
SRP "C3'" "C2'"  SING N N 16 
SRP "C3'" "H3'"  SING N N 17 
SRP "O3'" H2     SING N N 18 
SRP "C2'" "O2'"  SING N N 19 
SRP "C2'" "C1'"  SING N N 20 
SRP "C2'" "H2'"  SING N N 21 
SRP "O2'" H1     SING N N 22 
SRP "C1'" N9     SING N N 23 
SRP "C1'" "H1'"  SING N N 24 
SRP N9    C8     SING Y N 25 
SRP N9    C4     SING Y N 26 
SRP C8    N7     DOUB Y N 27 
SRP C8    H8     SING N N 28 
SRP N7    C5     SING Y N 29 
SRP C5    C6     SING Y N 30 
SRP C5    C4     DOUB Y N 31 
SRP C6    N6     SING N N 32 
SRP C6    N1     DOUB Y N 33 
SRP N6    HN61   SING N N 34 
SRP N6    HN62   SING N N 35 
SRP N1    C2     SING Y N 36 
SRP C2    N3     DOUB Y N 37 
SRP C2    H3     SING N N 38 
SRP N3    C4     SING Y N 39 
SRP O     C      DOUB N N 40 
SRP C     CA     SING N N 41 
SRP CA    N      SING N N 42 
SRP CA    CB     SING N N 43 
SRP CA    HA     SING N N 44 
SRP N     HN1    SING N N 45 
SRP N     HN2    SING N N 46 
SRP CB    OG     SING N N 47 
SRP CB    HB1    SING N N 48 
SRP CB    HB2    SING N N 49 
SRP OG    HOG    SING N N 50 
# 
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 
SRP SMILES           ACDLabs              10.04 O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CO                                                                                                                                             
SRP InChI            InChI                1.02b InChI=1/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1/f/h24H,15H2 
SRP InChIKey         InChI                1.02b UVSYURUCZPPUQD-CPWZFXDXDK                                                                                                                                                                       
SRP SMILES_CANONICAL CACTVS               3.341 N[C@@H](CO)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23                                                                                                                    
SRP SMILES           CACTVS               3.341 N[CH](CO)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23                                                                                                                            
SRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CO)N)O)O)N                                                                                                                 
SRP SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CO)N)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 
SRP "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(S)-{[(2S)-2-amino-3-hydroxypropanoyl]oxy}(hydroxy)phosphoryl]adenosine"                                                 
SRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-hydroxy-propanoate" 
# 
