data_2SA
# 
_chem_comp.id                                    2SA 
_chem_comp.name                                  "2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C14 H18 N5 O11 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ADENYLOSUCCINIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-14 
_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                        463.293 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     2SA 
_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        1MEZ 
_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 
2SA PA    PA    P 0 1 N N N 62.076 66.504 39.274 -6.478 -1.710 -0.239 PA    2SA 1  
2SA O1A   O1A   O 0 1 N N N 60.620 66.067 39.295 -6.031 -2.050 -1.609 O1A   2SA 2  
2SA O2A   O2A   O 0 1 N N N 62.304 67.780 40.058 -6.850 -3.060 0.554  O2A   2SA 3  
2SA O3A   O3A   O 0 1 N N N 62.999 65.369 39.668 -7.774 -0.759 -0.318 O3A   2SA 4  
2SA "O5'" "O5'" O 0 1 N N N 62.417 66.888 37.723 -5.294 -0.941 0.535  "O5'" 2SA 5  
2SA "C5'" "C5'" C 0 1 N N N 63.671 67.510 37.365 -4.929 0.178  -0.275 "C5'" 2SA 6  
2SA "C4'" "C4'" C 0 1 N N R 64.273 66.802 36.179 -3.803 0.956  0.408  "C4'" 2SA 7  
2SA "O4'" "O4'" O 0 1 N N N 64.600 65.435 36.549 -2.596 0.159  0.454  "O4'" 2SA 8  
2SA "C1'" "C1'" C 0 1 N N R 64.110 64.558 35.562 -1.520 1.104  0.639  "C1'" 2SA 9  
2SA N9    N9    N 0 1 Y N N 63.669 63.325 36.200 -0.245 0.516  0.221  N9    2SA 10 
2SA C4    C4    C 0 1 Y N N 63.670 62.084 35.615 1.006  0.939  0.595  C4    2SA 11 
2SA N3    N3    N 0 1 Y N N 64.192 61.747 34.423 1.474  1.902  1.382  N3    2SA 12 
2SA C2    C2    C 0 1 Y N N 63.938 60.471 34.145 2.770  2.058  1.553  C2    2SA 13 
2SA N1    N1    N 0 1 Y N N 63.250 59.572 34.856 3.661  1.278  0.969  N1    2SA 14 
2SA C6    C6    C 0 1 Y N N 62.718 59.953 36.042 3.287  0.285  0.168  C6    2SA 15 
2SA N6    N6    N 0 1 N N N 61.733 59.187 36.664 4.228  -0.527 -0.440 N6    2SA 16 
2SA C61   C61   C 0 1 N N S 60.548 58.985 35.804 5.655  -0.296 -0.206 C61   2SA 17 
2SA C62   C62   C 0 1 N N N 60.783 57.861 34.800 6.158  0.756  -1.159 C62   2SA 18 
2SA C63   C63   C 0 1 N N N 60.152 60.293 35.074 6.426  -1.599 -0.431 C63   2SA 19 
2SA C64   C64   C 0 1 N N N 58.904 60.137 34.188 6.010  -2.614 0.602  C64   2SA 20 
2SA O65   O65   O 0 1 N N N 61.060 56.734 35.268 7.446  1.132  -1.126 O65   2SA 21 
2SA O66   O66   O 0 1 N N N 60.691 58.106 33.574 5.401  1.262  -1.954 O66   2SA 22 
2SA O67   O67   O 0 1 N N N 58.040 59.277 34.473 6.559  -3.839 0.599  O67   2SA 23 
2SA O68   O68   O 0 1 N N N 58.779 60.894 33.203 5.183  -2.325 1.434  O68   2SA 24 
2SA C5    C5    C 0 1 Y N N 62.962 61.265 36.475 1.913  0.079  -0.046 C5    2SA 25 
2SA N7    N7    N 0 1 Y N N 62.609 61.953 37.629 1.184  -0.803 -0.771 N7    2SA 26 
2SA C8    C8    C 0 1 Y N N 63.071 63.164 37.427 -0.083 -0.548 -0.615 C8    2SA 27 
2SA "C2'" "C2'" C 0 1 N N R 62.868 65.263 35.027 -1.884 2.300  -0.268 "C2'" 2SA 28 
2SA "O2'" "O2'" O 0 1 N N N 62.418 64.714 33.809 -1.522 3.534  0.355  "O2'" 2SA 29 
2SA "C3'" "C3'" C 0 1 N N S 63.335 66.708 34.981 -3.418 2.201  -0.422 "C3'" 2SA 30 
2SA "O3'" "O3'" O 0 1 N N N 63.976 67.076 33.765 -4.051 3.369  0.104  "O3'" 2SA 31 
2SA HO1   HO1   H 0 1 N N N 60.477 65.267 38.803 ?      ?      ?      HO1   2SA 32 
2SA H2A   H2A   H 0 1 N N N 63.214 68.053 40.045 -7.561 -3.489 0.058  H2A   2SA 33 
2SA HC51  1HC5  H 0 0 N N N 64.376 67.557 38.227 -5.794 0.830  -0.404 HC51  2SA 34 
2SA HC52  2HC5  H 0 0 N N N 63.560 68.605 37.187 -4.590 -0.173 -1.249 HC52  2SA 35 
2SA HC4   HC4   H 0 1 N N N 65.166 67.404 35.890 -4.101 1.251  1.414  HC4   2SA 36 
2SA HC1   HC1   H 0 1 N N N 64.871 64.322 34.782 -1.468 1.421  1.681  HC1   2SA 37 
2SA HC2   HC2   H 0 1 N N N 64.357 60.108 33.191 3.118  2.853  2.196  HC2   2SA 38 
2SA HN6   HN6   H 0 1 N N N 61.470 59.588 37.564 3.942  -1.248 -1.023 HN6   2SA 39 
2SA H61   H61   H 0 1 N N N 59.701 58.690 36.466 5.805  0.041  0.820  H61   2SA 40 
2SA H631  1H63  H 0 0 N N N 61.010 60.694 34.485 6.206  -1.983 -1.427 H631  2SA 41 
2SA H632  2H63  H 0 0 N N N 60.022 61.129 35.800 7.495  -1.408 -0.344 H632  2SA 42 
2SA H66   H66   H 0 1 N N N 60.837 57.406 32.949 ?      ?      ?      H66   2SA 43 
2SA H67   H67   H 0 1 N N N 57.269 59.181 33.926 6.293  -4.490 1.262  H67   2SA 44 
2SA HC8   HC8   H 0 1 N N N 62.969 63.950 38.194 -0.887 -1.098 -1.081 HC8   2SA 45 
2SA "H2'" "H2'" H 0 1 N N N 61.950 65.149 35.649 -1.396 2.205  -1.239 "H2'" 2SA 46 
2SA HO2   HO2   H 0 1 N N N 61.644 65.153 33.476 -1.828 4.242  -0.228 HO2   2SA 47 
2SA HC3   HC3   H 0 1 N N N 62.478 67.421 35.024 -3.689 2.060  -1.469 HC3   2SA 48 
2SA HO3   HO3   H 0 1 N Y N 63.392 67.017 33.018 -3.751 4.115  -0.433 HO3   2SA 49 
# 
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 
2SA PA    O1A   SING N N 1  
2SA PA    O2A   SING N N 2  
2SA PA    O3A   DOUB N N 3  
2SA PA    "O5'" SING N N 4  
2SA O1A   HO1   SING N N 5  
2SA O2A   H2A   SING N N 6  
2SA "O5'" "C5'" SING N N 7  
2SA "C5'" "C4'" SING N N 8  
2SA "C5'" HC51  SING N N 9  
2SA "C5'" HC52  SING N N 10 
2SA "C4'" "O4'" SING N N 11 
2SA "C4'" "C3'" SING N N 12 
2SA "C4'" HC4   SING N N 13 
2SA "O4'" "C1'" SING N N 14 
2SA "C1'" N9    SING N N 15 
2SA "C1'" "C2'" SING N N 16 
2SA "C1'" HC1   SING N N 17 
2SA N9    C4    SING Y N 18 
2SA N9    C8    SING Y N 19 
2SA C4    N3    DOUB Y N 20 
2SA C4    C5    SING Y N 21 
2SA N3    C2    SING Y N 22 
2SA C2    N1    DOUB Y N 23 
2SA C2    HC2   SING N N 24 
2SA N1    C6    SING Y N 25 
2SA C6    N6    SING N N 26 
2SA C6    C5    DOUB Y N 27 
2SA N6    C61   SING N N 28 
2SA N6    HN6   SING N N 29 
2SA C61   C62   SING N N 30 
2SA C61   C63   SING N N 31 
2SA C61   H61   SING N N 32 
2SA C62   O65   DOUB N N 33 
2SA C62   O66   SING N N 34 
2SA C63   C64   SING N N 35 
2SA C63   H631  SING N N 36 
2SA C63   H632  SING N N 37 
2SA C64   O67   SING N N 38 
2SA C64   O68   DOUB N N 39 
2SA O66   H66   SING N N 40 
2SA O67   H67   SING N N 41 
2SA C5    N7    SING Y N 42 
2SA N7    C8    DOUB Y N 43 
2SA C8    HC8   SING N N 44 
2SA "C2'" "O2'" SING N N 45 
2SA "C2'" "C3'" SING N N 46 
2SA "C2'" "H2'" SING N N 47 
2SA "O2'" HO2   SING N N 48 
2SA "C3'" "O3'" SING N N 49 
2SA "C3'" HC3   SING N N 50 
2SA "O3'" HO3   SING N N 51 
# 
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 
2SA SMILES           ACDLabs              10.04 "O=C(O)CC(C(=O)O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O" 
2SA InChI            InChI                1.02b 
"InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1/f/h18,20,24,26-27H" 
2SA InChIKey         InChI                1.02b OFBHPPMPBOJXRT-JHWMIUOODD 
2SA SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C@@H](CC(O)=O)C(O)=O)ncnc23" 
2SA SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N[CH](CC(O)=O)C(O)=O)ncnc23" 
2SA 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)O)O)O)N[C@@H](CC(=O)O)C(=O)O" 
2SA SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=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 
2SA "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)amino]butanedioic acid (non-preferred name)" 
2SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid"                                     
# 
