data_112
# 
_chem_comp.id                                    112 
_chem_comp.name                                  "THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N6 O13 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-12-04 
_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                        580.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     112 
_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        1GAG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
112 NS     NS   N 0 1 N N N -25.111 29.804 16.378 1.546  -0.480 10.859 NS     112 1  
112 C2S    C2S  C 0 1 N N N -25.076 29.463 15.090 1.636  0.223  9.714  C2S    112 2  
112 O2S    O2S  O 0 1 N N N -25.149 30.392 14.279 2.262  1.262  9.688  O2S    112 3  
112 C1S    C1S  C 0 1 N N N -24.949 28.023 14.594 0.957  -0.278 8.465  C1S    112 4  
112 PG     PG   P 0 1 N N R -22.837 27.815 12.434 0.202  -0.092 5.547  PG     112 5  
112 S1G    S1G  S 0 1 N N N -23.252 27.403 14.369 1.261  0.882  7.104  S1G    112 6  
112 O2G    O2G  O 0 1 N N N -22.925 29.264 12.188 0.825  -1.557 5.309  O2G    112 7  
112 O3G    O3G  O 0 1 N N N -21.569 27.195 11.995 -1.223 -0.217 5.924  O3G    112 8  
112 PB     PB   P 0 1 N N S -25.290 27.565 10.998 -0.496 -0.023 3.060  PB     112 9  
112 O1B    O1B  O 0 1 N N N -26.313 26.538 11.298 0.086  -1.371 2.879  O1B    112 10 
112 O2B    O2B  O 0 1 N N N -25.578 28.965 11.334 -2.036 -0.161 3.511  O2B    112 11 
112 O3B    O3B  O 0 1 N N N -23.887 27.202 11.502 0.325  0.770  4.193  O3B    112 12 
112 PA     PA   P 0 1 N N S -25.687 27.833 8.262  -1.254 -0.059 0.588  PA     112 13 
112 O1A    O1A  O 0 1 N N N -26.645 26.711 8.061  -0.659 -1.406 0.446  O1A    112 14 
112 O2A    O2A  O 0 1 N N N -26.171 29.242 8.328  -2.781 -0.196 1.081  O2A    112 15 
112 O3A    O3A  O 0 1 N N N -24.902 27.506 9.525  -0.415 0.786  1.671  O3A    112 16 
112 "O5'"  O5*  O 0 1 N N N -24.545 27.790 7.092  -1.215 0.697  -0.831 "O5'"  112 17 
112 "C5'"  C5*  C 0 1 N N N -23.275 27.090 7.208  -1.973 -0.098 -1.744 "C5'"  112 18 
112 "C4'"  C4*  C 0 1 N N R -22.104 27.659 6.440  -1.976 0.568  -3.121 "C4'"  112 19 
112 "O4'"  O4*  O 0 1 N N N -22.481 27.806 5.043  -0.632 0.657  -3.624 "O4'"  112 20 
112 "C3'"  C3*  C 0 1 N N S -21.652 29.054 6.848  -2.785 -0.286 -4.116 "C3'"  112 21 
112 "O3'"  O3*  O 0 1 N N N -20.753 29.024 7.955  -3.887 0.455  -4.641 "O3'"  112 22 
112 "C2'"  C2*  C 0 1 N N R -20.948 29.537 5.589  -1.769 -0.617 -5.240 "C2'"  112 23 
112 "O2'"  O2*  O 0 1 N N N -19.646 28.995 5.480  -2.385 -0.527 -6.526 "O2'"  112 24 
112 "C1'"  C1*  C 0 1 N N R -21.844 28.951 4.490  -0.706 0.495  -5.057 "C1'"  112 25 
112 N9     N9   N 0 1 Y N N -22.870 29.878 3.982  0.588  0.072  -5.596 N9     112 26 
112 C8     C8   C 0 1 Y N N -24.104 30.154 4.524  1.536  -0.653 -4.939 C8     112 27 
112 N7     N7   N 0 1 Y N N -24.795 31.041 3.844  2.561  -0.851 -5.716 N7     112 28 
112 C5     C5   C 0 1 Y N N -23.967 31.373 2.784  2.336  -0.267 -6.917 C5     112 29 
112 C6     C6   C 0 1 Y N N -24.121 32.266 1.703  3.065  -0.154 -8.113 C6     112 30 
112 N6     N6   N 0 1 N N N -25.206 33.021 1.510  4.320  -0.724 -8.234 N6     112 31 
112 N1     N1   N 0 1 Y N N -23.109 32.361 0.817  2.521  0.513  -9.126 N1     112 32 
112 C2     C2   C 0 1 Y N N -22.019 31.608 1.014  1.324  1.060  -9.020 C2     112 33 
112 N3     N3   N 0 1 Y N N -21.754 30.737 1.987  0.606  0.979  -7.920 N3     112 34 
112 C4     C4   C 0 1 Y N N -22.779 30.664 2.852  1.065  0.327  -6.857 C4     112 35 
112 HNS1   1HNS H 0 0 N N N -25.195 30.765 16.709 1.983  -0.157 11.663 HNS1   112 36 
112 HNS2   2HNS H 0 0 N N N -25.050 29.036 17.047 1.042  -1.309 10.881 HNS2   112 37 
112 H1S1   1H1S H 0 0 N N N -25.515 27.339 15.268 1.357  -1.257 8.204  H1S1   112 38 
112 H1S2   2H1S H 0 0 N N N -25.526 27.896 13.648 -0.114 -0.358 8.642  H1S2   112 39 
112 HOG2   2HOG H 0 0 N N N -22.730 29.457 11.278 1.753  -1.430 5.067  HOG2   112 40 
112 HOB2   2HOB H 0 0 N N N -24.921 29.624 11.141 -2.377 0.736  3.617  HOB2   112 41 
112 HOA2   2HOA H 0 0 N N N -25.559 29.957 8.456  -3.131 0.701  1.161  HOA2   112 42 
112 "H5'1" 1H5* H 0 0 N N N -23.001 26.992 8.284  -1.525 -1.089 -1.821 "H5'1" 112 43 
112 "H5'2" 2H5* H 0 0 N N N -23.414 26.018 6.932  -2.997 -0.189 -1.383 "H5'2" 112 44 
112 "H4'"  H4*  H 0 1 N N N -21.277 26.939 6.646  -2.411 1.565  -3.050 "H4'"  112 45 
112 "H3'"  H3*  H 0 1 N N N -22.490 29.707 7.184  -3.135 -1.200 -3.636 "H3'"  112 46 
112 "HO3'" *HO3 H 0 0 N N N -20.470 29.894 8.209  -4.316 -0.109 -5.299 "HO3'" 112 47 
112 "H2'"  H2*  H 0 1 N N N -20.818 30.643 5.553  -1.329 -1.603 -5.090 "H2'"  112 48 
112 "HO2'" *HO2 H 0 0 N N N -19.206 29.296 4.693  -3.032 -1.244 -6.577 "HO2'" 112 49 
112 "H1'"  H1*  H 0 1 N N N -21.197 28.713 3.613  -1.034 1.420  -5.531 "H1'"  112 50 
112 H8     H8   H 0 1 N N N -24.511 29.695 5.440  1.450  -1.012 -3.924 H8     112 51 
112 HN61   1HN6 H 0 0 N N N -25.317 33.666 0.728  4.814  -0.639 -9.065 HN61   112 52 
112 HN62   2HN6 H 0 0 N N N -25.355 33.556 2.365  4.707  -1.209 -7.488 HN62   112 53 
112 H2     H2   H 0 1 N N N -21.219 31.722 0.262  0.920  1.593  -9.867 H2     112 54 
# 
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 
112 NS    C2S    SING N N 1  
112 NS    HNS1   SING N N 2  
112 NS    HNS2   SING N N 3  
112 C2S   O2S    DOUB N N 4  
112 C2S   C1S    SING N N 5  
112 C1S   S1G    SING N N 6  
112 C1S   H1S1   SING N N 7  
112 C1S   H1S2   SING N N 8  
112 PG    S1G    SING N N 9  
112 PG    O2G    SING N N 10 
112 PG    O3G    DOUB N N 11 
112 PG    O3B    SING N N 12 
112 O2G   HOG2   SING N N 13 
112 PB    O1B    DOUB N N 14 
112 PB    O2B    SING N N 15 
112 PB    O3B    SING N N 16 
112 PB    O3A    SING N N 17 
112 O2B   HOB2   SING N N 18 
112 PA    O1A    DOUB N N 19 
112 PA    O2A    SING N N 20 
112 PA    O3A    SING N N 21 
112 PA    "O5'"  SING N N 22 
112 O2A   HOA2   SING N N 23 
112 "O5'" "C5'"  SING N N 24 
112 "C5'" "C4'"  SING N N 25 
112 "C5'" "H5'1" SING N N 26 
112 "C5'" "H5'2" SING N N 27 
112 "C4'" "O4'"  SING N N 28 
112 "C4'" "C3'"  SING N N 29 
112 "C4'" "H4'"  SING N N 30 
112 "O4'" "C1'"  SING N N 31 
112 "C3'" "O3'"  SING N N 32 
112 "C3'" "C2'"  SING N N 33 
112 "C3'" "H3'"  SING N N 34 
112 "O3'" "HO3'" SING N N 35 
112 "C2'" "O2'"  SING N N 36 
112 "C2'" "C1'"  SING N N 37 
112 "C2'" "H2'"  SING N N 38 
112 "O2'" "HO2'" SING N N 39 
112 "C1'" N9     SING N N 40 
112 "C1'" "H1'"  SING N N 41 
112 N9    C8     SING Y N 42 
112 N9    C4     SING Y N 43 
112 C8    N7     DOUB Y N 44 
112 C8    H8     SING N N 45 
112 N7    C5     SING Y N 46 
112 C5    C6     SING Y N 47 
112 C5    C4     DOUB Y N 48 
112 C6    N6     SING N N 49 
112 C6    N1     DOUB Y N 50 
112 N6    HN61   SING N N 51 
112 N6    HN62   SING N N 52 
112 N1    C2     SING Y N 53 
112 C2    N3     DOUB Y N 54 
112 C2    H2     SING N N 55 
112 N3    C4     SING Y N 56 
# 
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 
112 SMILES           ACDLabs              10.04 O=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O 
112 InChI            InChI                1.02b 
InChI=1/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1/f/h22,24,26H,13-14H2 
112 InChIKey         InChI                1.02b ZAOVTTQZIXCKOL-VVJYYOIWDW 
112 SMILES_CANONICAL CACTVS               3.341 NC(=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 
112 SMILES           CACTVS               3.341 NC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 
112 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)SCC(=O)N)O)O)N 
112 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)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 
112 "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(S)-{[(S)-{[(R)-[(2-amino-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine"                                    
112 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-2-oxo-ethyl)sulfanyl-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid" 
# 
