data_2TP
# 
_chem_comp.id                                    2TP 
_chem_comp.name                                  "2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N4 O8 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-10-12 
_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                        441.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2TP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2C3U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
2TP "N1'" N1*   N 0 1 Y N N -27.083 -63.510 25.885 -2.983 6.119 3.276  "N1'" 2TP 1  
2TP "C2'" C2*   C 0 1 Y N N -25.837 -63.784 26.398 -4.181 6.467 3.783  "C2'" 2TP 2  
2TP C2A   C2A   C 0 1 N N N -25.095 -62.694 27.287 -4.180 7.545 4.813  C2A   2TP 3  
2TP "N3'" N3*   N 0 1 Y N N -25.262 -65.044 26.163 -5.380 5.944 3.461  "N3'" 2TP 4  
2TP "C4'" C4*   C 0 1 Y N N -25.892 -66.042 25.441 -5.343 4.971 2.527  "C4'" 2TP 5  
2TP "N4'" N4*   N 0 1 N N N -25.232 -67.314 25.393 -6.568 4.375 2.139  "N4'" 2TP 6  
2TP "C5'" C5*   C 0 1 Y N N -27.213 -65.826 24.805 -4.182 4.537 1.943  "C5'" 2TP 7  
2TP "C6'" C6*   C 0 1 Y N N -27.778 -64.475 25.096 -3.020 5.140 2.348  "C6'" 2TP 8  
2TP C35   C35   C 0 1 N N N -27.953 -66.827 24.001 -4.146 3.451 0.903  C35   2TP 9  
2TP N3    N3    N 1 1 Y N N -27.441 -67.139 22.667 -2.783 3.222 0.486  N3    2TP 10 
2TP C2    C2    C 0 1 Y N N -26.354 -67.965 22.469 -2.018 2.344 1.097  C2    2TP 11 
2TP S1    S1    S 0 1 Y N N -26.016 -68.209 20.831 -0.460 2.284 0.393  S1    2TP 12 
2TP C5    C5    C 0 1 Y N N -27.409 -67.169 20.342 -0.902 3.484 -0.740 C5    2TP 13 
2TP C4    C4    C 0 1 Y N N -28.105 -66.633 21.405 -2.186 3.889 -0.560 C4    2TP 14 
2TP C4A   C4A   C 0 1 N N N -29.356 -65.741 21.342 -2.978 4.888 -1.293 C4A   2TP 15 
2TP C5A   C5A   C 0 1 N N N -27.686 -67.037 18.791 0.104  3.944 -1.755 C5A   2TP 16 
2TP C5B   C5B   C 0 1 N N N -26.423 -66.979 17.930 0.940  5.124 -1.268 C5B   2TP 17 
2TP O5G   O5G   O 0 1 N N N -26.758 -66.501 16.639 0.090  6.209 -0.938 O5G   2TP 18 
2TP P1    P1    P 0 1 N N S -25.612 -66.400 15.537 0.722  7.595 -0.390 P1    2TP 19 
2TP O11   O11   O 0 1 N N N -25.001 -67.749 15.261 1.613  7.113 0.869  O11   2TP 20 
2TP O12   O12   O 0 1 N N N -26.325 -65.777 14.246 1.823  8.012 -1.500 O12   2TP 21 
2TP O13   O13   O 0 1 N N N -24.563 -65.485 16.140 -0.278 8.670 -0.075 O13   2TP 22 
2TP P2    P2    P 0 1 N N N -25.740 -69.165 14.640 1.185  6.458 2.283  P2    2TP 23 
2TP O21   O21   O 0 1 N N N -26.958 -68.594 13.794 0.367  7.649 3.007  O21   2TP 24 
2TP O22   O22   O 0 1 N N N -24.733 -69.801 13.820 0.451  5.154 2.171  O22   2TP 25 
2TP O23   O23   O 0 1 N N N -26.127 -70.014 15.795 2.575  6.400 3.104  O23   2TP 26 
2TP "O4'" "O4'" O 0 1 N N N -23.707 -67.590 25.744 -7.765 4.737 2.695  "O4'" 2TP 27 
2TP H2A1  1H2A  H 0 0 N N N -25.719 -61.790 27.355 -4.797 8.390 4.482  H2A1  2TP 28 
2TP H2A2  2H2A  H 0 0 N N N -24.130 -62.440 26.825 -4.574 7.182 5.771  H2A2  2TP 29 
2TP H2A3  3H2A  H 0 0 N N N -24.924 -63.098 28.296 -3.163 7.911 5.006  H2A3  2TP 30 
2TP "H4'" H4*   H 0 1 N N N -25.741 -67.880 26.041 -6.567 3.649 1.447  "H4'" 2TP 31 
2TP "H6'" H6*   H 0 1 N N N -28.748 -64.219 24.695 -2.053 4.863 1.941  "H6'" 2TP 32 
2TP H351  1H35  H 0 0 N N N -28.941 -66.376 23.827 -4.569 2.518 1.296  H351  2TP 33 
2TP H352  2H35  H 0 0 N N N -27.943 -67.766 24.574 -4.753 3.724 0.031  H352  2TP 34 
2TP H2    H2    H 0 1 N N N -25.782 -68.407 23.272 -2.337 1.740 1.936  H2    2TP 35 
2TP H4A1  1H4A  H 0 0 N N N -30.148 -66.260 20.783 -2.455 5.859 -1.343 H4A1  2TP 36 
2TP H4A2  2H4A  H 0 0 N N N -29.108 -64.797 20.835 -3.193 4.575 -2.331 H4A2  2TP 37 
2TP H4A3  3H4A  H 0 0 N N N -29.707 -65.528 22.363 -3.963 5.068 -0.824 H4A3  2TP 38 
2TP H5A1  1H5A  H 0 0 N N N -28.217 -66.085 18.642 0.765  3.110 -2.022 H5A1  2TP 39 
2TP H5A2  2H5A  H 0 0 N N N -28.270 -67.914 18.476 -0.421 4.234 -2.674 H5A2  2TP 40 
2TP H5B1  1H5B  H 0 0 N N N -25.986 -67.985 17.848 1.488  4.841 -0.363 H5B1  2TP 41 
2TP H5B2  2H5B  H 0 0 N N N -25.692 -66.301 18.395 1.658  5.456 -2.025 H5B2  2TP 42 
2TP H4    H4    H 0 1 N N N -23.202 -67.645 24.941 -8.242 5.080 1.920  H4    2TP 43 
2TP HO1   HO1   H 0 1 N N N -27.712 -68.480 14.361 -0.079 7.468 3.861  HO1   2TP 44 
2TP HO2   HO2   H 0 1 N N N -27.250 -65.654 14.423 2.263  8.886 -1.426 HO2   2TP 45 
2TP HO3   HO3   H 0 1 N N N -26.210 -70.917 15.511 2.591  5.963 3.982  HO3   2TP 46 
# 
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 
2TP "N1'" "C2'" DOUB Y N 1  
2TP "N1'" "C6'" SING Y N 2  
2TP "C2'" C2A   SING N N 3  
2TP "C2'" "N3'" SING Y N 4  
2TP C2A   H2A1  SING N N 5  
2TP C2A   H2A2  SING N N 6  
2TP C2A   H2A3  SING N N 7  
2TP "N3'" "C4'" DOUB Y N 8  
2TP "C4'" "N4'" SING N N 9  
2TP "C4'" "C5'" SING Y N 10 
2TP "N4'" "O4'" SING N N 11 
2TP "N4'" "H4'" SING N N 12 
2TP "C5'" "C6'" DOUB Y N 13 
2TP "C5'" C35   SING N N 14 
2TP "C6'" "H6'" SING N N 15 
2TP C35   N3    SING N N 16 
2TP C35   H351  SING N N 17 
2TP C35   H352  SING N N 18 
2TP N3    C2    DOUB Y N 19 
2TP N3    C4    SING Y N 20 
2TP C2    S1    SING Y N 21 
2TP C2    H2    SING N N 22 
2TP S1    C5    SING Y N 23 
2TP C5    C4    DOUB Y N 24 
2TP C5    C5A   SING N N 25 
2TP C4    C4A   SING N N 26 
2TP C4A   H4A1  SING N N 27 
2TP C4A   H4A2  SING N N 28 
2TP C4A   H4A3  SING N N 29 
2TP C5A   C5B   SING N N 30 
2TP C5A   H5A1  SING N N 31 
2TP C5A   H5A2  SING N N 32 
2TP C5B   O5G   SING N N 33 
2TP C5B   H5B1  SING N N 34 
2TP C5B   H5B2  SING N N 35 
2TP O5G   P1    SING N N 36 
2TP P1    O11   SING N N 37 
2TP P1    O12   SING N N 38 
2TP P1    O13   DOUB N N 39 
2TP O11   P2    SING N N 40 
2TP P2    O21   SING N N 41 
2TP P2    O22   DOUB N N 42 
2TP P2    O23   SING N N 43 
2TP "O4'" H4    SING N N 44 
2TP HO1   O21   SING N N 45 
2TP HO2   O12   SING N N 46 
2TP HO3   O23   SING N N 47 
# 
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 
2TP SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)NO                                                                                                                                            
2TP InChI            InChI                1.02b InChI=1/C12H18N4O8P2S/c1-8-11(3-4-23-26(21,22)24-25(18,19)20)27-7-16(8)6-10-5-13-9(2)14-12(10)15-17/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21,22)/p+1/fC12H19N4O8P2S/h15,17-19,21H/q+1 
2TP InChIKey         InChI                1.02b YVLOFEOVSMJZTD-MSBWPILZCP                                                                                                                                                                     
2TP SMILES_CANONICAL CACTVS               3.341 Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(NO)n1                                                                                                                                      
2TP SMILES           CACTVS               3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(NO)n1                                                                                                                                        
2TP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2NO)C)CCO[P@](=O)(O)OP(=O)(O)O                                                                                                                                           
2TP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2NO)C)CCOP(=O)(O)OP(=O)(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 
2TP "SYSTEMATIC NAME" ACDLabs              10.04 3-{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium 
2TP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[[4-(hydroxyamino)-2-methyl-pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate"         
# 
