data_TP9 # _chem_comp.id TP9 _chem_comp.name "(3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N4 O7 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-10-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 412.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TP9 _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 ? _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 TP9 "N1'" "N1'" N 0 1 Y N N 29.885 61.725 20.710 -11.307 5.403 6.622 "N1'" TP9 1 TP9 "C2'" "C2'" C 0 1 Y N N 28.745 62.370 20.282 -12.066 4.339 6.946 "C2'" TP9 2 TP9 CM2 CM2 C 0 1 N N N 27.614 62.627 21.228 -13.031 4.526 8.067 CM2 TP9 3 TP9 "N3'" "N3'" N 0 1 Y N N 28.638 62.783 18.968 -12.045 3.123 6.367 "N3'" TP9 4 TP9 "C4'" "C4'" C 0 1 Y N N 29.682 62.578 18.080 -11.160 2.989 5.357 "C4'" TP9 5 TP9 "N4'" "N4'" N 0 1 N N N 29.532 63.016 16.827 -11.084 1.735 4.702 "N4'" TP9 6 TP9 "C5'" "C5'" C 0 1 Y N N 30.836 61.910 18.512 -10.336 4.003 4.941 "C5'" TP9 7 TP9 "C6'" "C6'" C 0 1 Y N N 30.927 61.490 19.837 -10.444 5.198 5.605 "C6'" TP9 8 TP9 "C7'" "C7'" C 0 1 N N N 32.012 61.649 17.592 -9.352 3.848 3.817 "C7'" TP9 9 TP9 N3 N3 N 0 1 N N N 31.627 60.727 16.556 -8.074 3.396 4.282 N3 TP9 10 TP9 S1 S1 S 0 1 N N N 30.846 59.759 14.238 -6.331 1.844 6.210 S1 TP9 11 TP9 C5 C5 C 0 1 N N N 31.155 58.783 15.490 -6.722 1.414 4.547 C5 TP9 12 TP9 C4 C4 C 0 1 N N N 31.574 59.379 16.681 -7.549 2.212 3.824 C4 TP9 13 TP9 CM4 CM4 C 0 1 N N N 31.912 58.598 17.925 -7.971 1.884 2.410 CM4 TP9 14 TP9 C6 C6 C 0 1 N N N 30.995 57.306 15.266 -6.124 0.113 4.038 C6 TP9 15 TP9 C7 C7 C 0 1 N N N 30.197 56.874 14.050 -6.966 -1.110 4.395 C7 TP9 16 TP9 O7 O7 O 0 1 N N N 30.131 55.455 14.096 -8.253 -1.036 3.798 O7 TP9 17 TP9 PA PA P 0 1 N N N 28.900 54.716 13.395 -9.318 -2.248 4.053 PA TP9 18 TP9 O1A O1A O -1 1 N N N 29.044 53.219 13.544 -10.595 -1.919 3.311 O1A TP9 19 TP9 O2A O2A O 0 1 N N N 27.576 55.241 13.888 -8.627 -3.579 3.845 O2A TP9 20 TP9 O3A O3A O 0 1 N N N 29.065 55.166 11.860 -9.584 -2.047 5.653 O3A TP9 21 TP9 PB PB P 0 1 N N N 30.352 54.816 10.951 -10.541 -2.874 6.686 PB TP9 22 TP9 O1B O1B O 0 1 N N N 29.808 54.690 9.555 -10.216 -2.032 8.047 O1B TP9 23 TP9 O2B O2B O -1 1 N N N 31.357 55.937 10.940 -11.987 -2.639 6.312 O2B TP9 24 TP9 O3B O3B O 0 1 N N N 30.969 53.500 11.395 -9.999 -4.276 6.850 O3B TP9 25 TP9 H1B H1B H 0 1 N N N 28.859 54.663 9.586 -10.650 -1.162 8.173 H1B TP9 26 TP9 H71 1H7 H 0 1 N N N 29.187 57.308 14.078 -7.083 -1.233 5.477 H71 TP9 27 TP9 H72 2H7 H 0 1 N N N 30.672 57.220 13.120 -6.483 -2.012 4.007 H72 TP9 28 TP9 H61 1H6 H 0 1 N N N 32.006 56.886 15.153 -5.987 0.163 2.949 H61 TP9 29 TP9 H62 2H6 H 0 1 N N N 30.422 56.942 16.132 -5.113 -0.015 4.443 H62 TP9 30 TP9 HS1 HS1 H 0 1 N N N 30.763 60.987 14.655 -5.374 0.927 6.375 HS1 TP9 31 TP9 HN3 HN3 H 0 1 N N N 30.692 60.992 16.321 -7.526 3.896 4.934 HN3 TP9 32 TP9 "H7'1" "1H7'" H 0 0 N N N 32.335 62.596 17.135 -9.718 3.126 3.080 "H7'1" TP9 33 TP9 "H7'2" "2H7'" H 0 0 N N N 32.839 61.216 18.174 -9.200 4.798 3.294 "H7'2" TP9 34 TP9 "H6'" "H6'" H 0 1 N N N 31.814 60.980 20.181 -9.834 6.058 5.346 "H6'" TP9 35 TP9 "H4'1" "1H4'" H 0 0 N N N 29.495 64.015 16.825 -11.733 1.021 4.951 "H4'1" TP9 36 TP9 "H4'2" "2H4'" H 0 0 N N N 30.306 62.710 16.272 -10.326 1.565 4.076 "H4'2" TP9 37 TP9 HM21 1HM2 H 0 0 N N N 28.002 62.690 22.255 -13.764 3.710 8.080 HM21 TP9 38 TP9 HM22 2HM2 H 0 0 N N N 27.123 63.575 20.963 -12.517 4.548 9.037 HM22 TP9 39 TP9 HM23 3HM2 H 0 0 N N N 26.886 61.805 21.161 -13.571 5.477 7.973 HM23 TP9 40 TP9 HM41 1HM4 H 0 0 N N N 31.994 57.530 17.677 -7.890 2.772 1.773 HM41 TP9 41 TP9 HM42 2HM4 H 0 0 N N N 32.870 58.954 18.333 -7.360 1.113 1.935 HM42 TP9 42 TP9 HM43 3HM4 H 0 0 N N N 31.119 58.740 18.674 -9.014 1.550 2.398 HM43 TP9 43 # 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 TP9 "N1'" "C6'" SING Y N 1 TP9 "N1'" "C2'" DOUB Y N 2 TP9 "C2'" "N3'" SING Y N 3 TP9 "C2'" CM2 SING N N 4 TP9 CM2 HM21 SING N N 5 TP9 CM2 HM22 SING N N 6 TP9 CM2 HM23 SING N N 7 TP9 "N3'" "C4'" DOUB Y N 8 TP9 "C4'" "C5'" SING Y N 9 TP9 "C4'" "N4'" SING N N 10 TP9 "N4'" "H4'1" SING N N 11 TP9 "N4'" "H4'2" SING N N 12 TP9 "C5'" "C7'" SING N N 13 TP9 "C5'" "C6'" DOUB Y N 14 TP9 "C6'" "H6'" SING N N 15 TP9 "C7'" N3 SING N N 16 TP9 "C7'" "H7'1" SING N N 17 TP9 "C7'" "H7'2" SING N N 18 TP9 N3 C4 SING N N 19 TP9 N3 HN3 SING N N 20 TP9 S1 C5 SING N N 21 TP9 S1 HS1 SING N N 22 TP9 C5 C6 SING N N 23 TP9 C5 C4 DOUB N Z 24 TP9 C4 CM4 SING N N 25 TP9 CM4 HM41 SING N N 26 TP9 CM4 HM42 SING N N 27 TP9 CM4 HM43 SING N N 28 TP9 C6 C7 SING N N 29 TP9 C6 H61 SING N N 30 TP9 C6 H62 SING N N 31 TP9 C7 O7 SING N N 32 TP9 C7 H71 SING N N 33 TP9 C7 H72 SING N N 34 TP9 O7 PA SING N N 35 TP9 PA O3A SING N N 36 TP9 PA O1A SING N N 37 TP9 PA O2A DOUB N N 38 TP9 O3A PB SING N N 39 TP9 PB O1B SING N N 40 TP9 PB O2B SING N N 41 TP9 PB O3B DOUB N N 42 TP9 O1B H1B SING N N 43 # 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 TP9 SMILES_CANONICAL CACTVS 3.341 "CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=O)O[P](O)([O-])=O" TP9 SMILES CACTVS 3.341 "CC(NCc1cnc(C)nc1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O" TP9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])\S)/C" TP9 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CNC(=C(CCOP(=O)([O-])OP(=O)(O)[O-])S)C" TP9 InChI InChI 1.03 "InChI=1S/C11H20N4O7P2S/c1-7(13-5-9-6-14-8(2)15-11(9)12)10(25)3-4-21-24(19,20)22-23(16,17)18/h6,13,25H,3-5H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/p-2/b10-7-" TP9 InChIKey InChI 1.03 WTQDUFKDQLXDPH-YFHOEESVSA-L # 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 TP9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]-3-sulfanyl-pent-3-enoxy]-oxido-phosphoryl] 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 TP9 "Create component" 2006-10-20 EBI TP9 "Modify descriptor" 2011-06-04 RCSB #