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 2011-06-04 _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 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" 2TP InChI InChI 1.03 "InChI=1S/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" 2TP InChIKey InChI 1.03 YVLOFEOVSMJZTD-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TP "Create component" 2005-10-12 EBI 2TP "Modify descriptor" 2011-06-04 RCSB #