data_HTD # _chem_comp.id HTD _chem_comp.name "2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N4 O7 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-28 _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 424.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HTD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3AHG _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 HTD S1 S1 S 0 1 N N N 63.474 48.198 12.128 -1.857 -1.690 0.380 S1 HTD 1 HTD C2 C2 C 0 1 N N R 62.263 47.811 10.776 -3.356 -0.820 0.959 C2 HTD 2 HTD N3 N3 N 0 1 N N N 62.868 46.680 10.160 -3.133 0.560 0.450 N3 HTD 3 HTD C4 C4 C 0 1 N N N 64.053 47.366 9.794 -1.902 0.743 -0.140 C4 HTD 4 HTD C5 C5 C 0 1 N N N 64.577 48.145 10.793 -1.062 -0.255 -0.303 C5 HTD 5 HTD C6 C6 C 0 1 N N N 65.874 48.972 10.897 0.302 -0.195 -0.942 C6 HTD 6 HTD C7 C7 C 0 1 N N N 65.489 50.457 11.173 1.365 -0.013 0.143 C7 HTD 7 HTD O7 O7 O 0 1 N N N 66.853 51.081 11.429 2.658 0.045 -0.463 O7 HTD 8 HTD PA PA P 0 1 N N N 66.854 52.573 11.882 4.015 0.231 0.383 PA HTD 9 HTD PB PB P 0 1 N N N 67.759 52.270 14.592 6.847 -0.187 -0.384 PB HTD 10 HTD N1, N1, N 0 1 Y N N 60.140 47.985 6.525 -7.789 1.048 -0.338 N1, HTD 11 HTD O1A O1A O 0 1 N N N 65.708 53.195 11.555 4.101 -0.825 1.417 O1A HTD 12 HTD O1B O1B O 0 1 N N N 69.160 52.161 14.046 7.000 -1.334 0.539 O1B HTD 13 HTD C2, C2, C 0 1 Y N N 59.505 48.913 7.274 -7.856 -0.263 -0.444 C2, HTD 14 HTD O2A O2A O 0 1 N N N 68.210 53.150 11.579 4.012 1.676 1.092 O2A HTD 15 HTD O2B O2B O 0 1 N N N 67.528 50.962 15.230 7.528 -0.543 -1.799 O2B HTD 16 HTD N3, N3, N 0 1 Y N N 59.711 49.004 8.571 -6.803 -1.031 -0.252 N3, HTD 17 HTD O3A O3A O 0 1 N N N 66.654 52.337 13.454 5.282 0.120 -0.604 O3A HTD 18 HTD O3B O3B O 0 1 N N N 67.634 53.379 15.560 7.566 1.108 0.246 O3B HTD 19 HTD "N4'" "N4'" N 0 1 N N N 60.818 48.162 10.534 -4.535 -1.340 0.253 "N4'" HTD 20 HTD C4, C4, C 0 1 Y N N 60.573 48.150 9.185 -5.623 -0.500 0.064 C4, HTD 21 HTD C5, C5, C 0 1 Y N N 61.202 47.134 8.438 -5.520 0.882 0.187 C5, HTD 22 HTD C6, C6, C 0 1 Y N N 60.960 47.068 7.084 -6.649 1.650 -0.028 C6, HTD 23 HTD C7, C7, C 0 1 N N N 62.157 46.107 9.012 -4.210 1.567 0.569 C7, HTD 24 HTD CM2 CM2 C 0 1 N N N 58.564 49.901 6.582 -9.174 -0.903 -0.796 CM2 HTD 25 HTD CM4 CM4 C 0 1 N N N 64.835 47.166 8.499 -1.508 2.120 -0.609 CM4 HTD 26 HTD H2 H2 H 0 1 N N N 61.934 48.792 10.401 -3.469 -0.856 2.043 H2 HTD 27 HTD H6 H6 H 0 1 N N N 66.496 48.589 11.719 0.490 -1.121 -1.484 H6 HTD 28 HTD H6A H6A H 0 1 N N N 66.438 48.901 9.955 0.341 0.646 -1.634 H6A HTD 29 HTD H7 H7 H 0 1 N N N 64.974 50.919 10.318 1.176 0.914 0.685 H7 HTD 30 HTD H7A H7A H 0 1 N N N 64.816 50.559 12.037 1.325 -0.854 0.835 H7A HTD 31 HTD HO2A HO2A H 0 0 N N N 68.108 53.986 11.140 3.957 2.418 0.474 HO2A HTD 32 HTD HO2B HO2B H 0 0 N N N 68.301 50.419 15.128 8.473 -0.740 -1.743 HO2B HTD 33 HTD HO3B HO3B H 0 0 N N N 68.473 53.815 15.652 7.505 1.900 -0.306 HO3B HTD 34 HTD "HN4'" "HN4'" H 0 0 N N N 60.230 47.492 10.988 -4.552 -2.254 -0.073 "HN4'" HTD 35 HTD H6, H6, H 0 1 N N N 61.417 46.298 6.480 -6.604 2.726 0.057 H6, HTD 36 HTD H7, H7, H 0 1 N N N 62.885 45.814 8.241 -4.273 1.940 1.591 H7, HTD 37 HTD H7,A H7,A H 0 0 N N N 61.590 45.223 9.338 -4.012 2.392 -0.114 H7,A HTD 38 HTD HM2 HM2 H 0 1 N N N 58.544 49.694 5.502 -9.259 -0.988 -1.880 HM2 HTD 39 HTD HM2A HM2A H 0 0 N N N 57.550 49.793 6.995 -9.227 -1.895 -0.349 HM2A HTD 40 HTD HM2B HM2B H 0 0 N N N 58.921 50.927 6.751 -9.990 -0.288 -0.415 HM2B HTD 41 HTD HM4 HM4 H 0 1 N N N 65.709 47.834 8.491 -1.001 2.648 0.199 HM4 HTD 42 HTD HM4A HM4A H 0 0 N N N 65.172 46.121 8.432 -0.837 2.034 -1.464 HM4A HTD 43 HTD HM4B HM4B H 0 0 N N N 64.188 47.399 7.640 -2.400 2.674 -0.901 HM4B HTD 44 # 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 HTD C2 S1 SING N N 1 HTD C5 S1 SING N N 2 HTD N3 C2 SING N N 3 HTD "N4'" C2 SING N N 4 HTD C2 H2 SING N N 5 HTD C7, N3 SING N N 6 HTD C4 N3 SING N N 7 HTD CM4 C4 SING N N 8 HTD C4 C5 DOUB N N 9 HTD C5 C6 SING N N 10 HTD C6 C7 SING N N 11 HTD C6 H6 SING N N 12 HTD C6 H6A SING N N 13 HTD C7 O7 SING N N 14 HTD C7 H7 SING N N 15 HTD C7 H7A SING N N 16 HTD O7 PA SING N N 17 HTD O1A PA DOUB N N 18 HTD O2A PA SING N N 19 HTD PA O3A SING N N 20 HTD O3A PB SING N N 21 HTD O1B PB DOUB N N 22 HTD PB O2B SING N N 23 HTD PB O3B SING N N 24 HTD N1, C6, DOUB Y N 25 HTD N1, C2, SING Y N 26 HTD CM2 C2, SING N N 27 HTD C2, N3, DOUB Y N 28 HTD O2A HO2A SING N N 29 HTD O2B HO2B SING N N 30 HTD N3, C4, SING Y N 31 HTD O3B HO3B SING N N 32 HTD C4, "N4'" SING N N 33 HTD "N4'" "HN4'" SING N N 34 HTD C5, C4, DOUB Y N 35 HTD C6, C5, SING Y N 36 HTD C5, C7, SING N N 37 HTD C6, H6, SING N N 38 HTD C7, H7, SING N N 39 HTD C7, H7,A SING N N 40 HTD CM2 HM2 SING N N 41 HTD CM2 HM2A SING N N 42 HTD CM2 HM2B SING N N 43 HTD CM4 HM4 SING N N 44 HTD CM4 HM4A SING N N 45 HTD CM4 HM4B SING N N 46 # 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 HTD SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OCCC=2SC3Nc1nc(ncc1CN3C=2C)C" HTD SMILES_CANONICAL CACTVS 3.370 "Cc1ncc2CN3[C@@H](Nc2n1)SC(=C3C)CCO[P](O)(=O)O[P](O)(O)=O" HTD SMILES CACTVS 3.370 "Cc1ncc2CN3[CH](Nc2n1)SC(=C3C)CCO[P](O)(=O)O[P](O)(O)=O" HTD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ncc2c(n1)N[C@@H]3[N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C" HTD SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ncc2c(n1)NC3N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C" HTD InChI InChI 1.03 "InChI=1S/C12H18N4O7P2S/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)26-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,12H,3-4,6H2,1-2H3,(H,20,21)(H,13,14,15)(H2,17,18,19)/t12-/m1/s1" HTD InChIKey InChI 1.03 YMICAUCZSWITQD-GFCCVEGCSA-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 HTD "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HTD "Create component" 2010-04-28 PDBJ HTD "Modify aromatic_flag" 2011-06-04 RCSB HTD "Modify descriptor" 2011-06-04 RCSB #