data_N1T # _chem_comp.id N1T _chem_comp.name ;1'-DEAZO-THIAMIN DIPHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N3 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 1999-07-08 _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 423.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N1T _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 Y _chem_comp.pdbx_model_coordinates_db_code 1TKB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 N1T "C1'" "C1'" C 0 1 Y N N 15.151 71.652 26.562 6.011 2.177 0.117 "C1'" N1T 1 N1T "C2'" "C2'" C 0 1 Y N N 14.181 72.603 26.086 7.027 1.357 0.565 "C2'" N1T 2 N1T CM2 CM2 C 0 1 N N N 12.832 72.133 25.759 8.173 1.949 1.343 CM2 N1T 3 N1T "N3'" "N3'" N 0 1 Y N N 14.452 73.907 26.167 7.010 0.061 0.316 "N3'" N1T 4 N1T "C4'" "C4'" C 0 1 Y N N 15.729 74.334 26.368 6.020 -0.503 -0.359 "C4'" N1T 5 N1T "N4'" "N4'" N 0 1 N N N 15.854 75.614 26.424 6.040 -1.873 -0.594 "N4'" N1T 6 N1T "C5'" "C5'" C 0 1 Y N N 16.808 73.446 26.679 4.964 0.263 -0.840 "C5'" N1T 7 N1T "C6'" "C6'" C 0 1 Y N N 16.490 72.143 26.857 4.957 1.626 -0.600 "C6'" N1T 8 N1T "C7'" "C7'" C 0 1 N N N 18.173 73.933 27.146 3.842 -0.381 -1.613 "C7'" N1T 9 N1T N3 N3 N 1 1 Y N N 19.073 74.519 26.085 2.844 -0.908 -0.679 N3 N1T 10 N1T C2 C2 C 0 1 Y N N 18.949 75.774 25.656 2.917 -2.164 -0.303 C2 N1T 11 N1T S1 S1 S 0 1 Y N N 19.764 76.041 24.224 1.559 -2.303 0.771 S1 N1T 12 N1T C5 C5 C 0 1 Y N N 20.226 74.402 24.163 0.980 -0.618 0.630 C5 N1T 13 N1T C4 C4 C 0 1 Y N N 19.889 73.760 25.334 1.898 -0.110 -0.231 C4 N1T 14 N1T CM4 CM4 C 0 1 N N N 19.910 72.268 25.541 1.830 1.330 -0.670 CM4 N1T 15 N1T C6 C6 C 0 1 N N N 20.594 73.770 22.844 -0.197 0.053 1.290 C6 N1T 16 N1T C7 C7 C 0 1 N N N 21.626 74.486 22.024 -1.434 -0.099 0.402 C7 N1T 17 N1T O7 O7 O 0 1 N N N 20.810 75.484 21.438 -2.550 0.537 1.027 O7 N1T 18 N1T PA PA P 0 1 N N S 20.948 76.243 20.066 -3.810 0.339 0.044 PA N1T 19 N1T O1A O1A O 0 1 N N N 19.530 76.603 19.735 -3.544 1.127 -1.334 O1A N1T 20 N1T O2A O2A O 0 1 N N N 21.744 75.568 18.989 -3.992 -1.103 -0.239 O2A N1T 21 N1T O3A O3A O 0 1 N N N 21.721 77.604 20.309 -5.136 0.919 0.748 O3A N1T 22 N1T PB PB P 0 1 N N N 23.112 78.223 19.944 -6.393 0.241 0.004 PB N1T 23 N1T O1B O1B O 0 1 N N N 22.875 79.492 20.629 -7.721 0.457 0.888 O1B N1T 24 N1T O2B O2B O -1 1 N N N 23.120 78.037 18.462 -6.585 0.894 -1.383 O2B N1T 25 N1T O3B O3B O 0 1 N N N 24.111 77.358 20.572 -6.132 -1.272 -0.171 O3B N1T 26 N1T "H1'" "H1'" H 0 1 N N N 14.879 70.591 26.695 6.035 3.237 0.322 "H1'" N1T 27 N1T HM21 1HM2 H 0 0 N N N 12.080 72.869 25.390 7.936 1.935 2.407 HM21 N1T 28 N1T HM22 2HM2 H 0 0 N N N 12.909 71.299 25.023 9.075 1.364 1.163 HM22 N1T 29 N1T HM23 3HM2 H 0 0 N N N 12.411 71.602 26.644 8.338 2.978 1.021 HM23 N1T 30 N1T HN41 1HN4 H 0 0 N N N 16.810 75.933 26.574 5.319 -2.290 -1.092 HN41 N1T 31 N1T HN42 2HN4 H 0 0 N N N 15.231 76.002 27.132 6.774 -2.412 -0.261 HN42 N1T 32 N1T "H6'" "H6'" H 0 1 N N N 17.301 71.497 27.233 4.150 2.246 -0.960 "H6'" N1T 33 N1T "H7'1" "1H7'" H 0 0 N N N 18.047 74.663 27.978 3.376 0.360 -2.263 "H7'1" N1T 34 N1T "H7'2" "2H7'" H 0 0 N N N 18.704 73.109 27.678 4.240 -1.196 -2.218 "H7'2" N1T 35 N1T H2 H2 H 0 1 N N N 18.337 76.418 26.309 3.636 -2.917 -0.589 H2 N1T 36 N1T HM41 1HM4 H 0 0 N N N 20.587 71.638 24.917 2.486 1.933 -0.042 HM41 N1T 37 N1T HM42 2HM4 H 0 0 N N N 20.119 72.060 26.616 2.150 1.408 -1.709 HM42 N1T 38 N1T HM43 3HM4 H 0 0 N N N 18.869 71.879 25.440 0.806 1.690 -0.577 HM43 N1T 39 N1T H61 1H6 H 0 1 N N N 20.912 72.714 23.009 -0.385 -0.411 2.258 H61 N1T 40 N1T H62 2H6 H 0 1 N N N 19.674 73.611 22.234 0.021 1.112 1.430 H62 N1T 41 N1T H71 1H7 H 0 1 N N N 22.523 74.850 22.576 -1.246 0.365 -0.566 H71 N1T 42 N1T H72 2H7 H 0 1 N N N 22.211 73.855 21.315 -1.652 -1.158 0.261 H72 N1T 43 N1T HOA2 2HOA H 0 0 N N N 21.827 76.026 18.160 ? ? ? HOA2 N1T 44 N1T HOB3 3HOB H 0 0 N N N 24.955 77.733 20.350 ? ? ? HOB3 N1T 45 # 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 N1T "C1'" "C2'" SING Y N 1 N1T "C1'" "C6'" DOUB Y N 2 N1T "C1'" "H1'" SING N N 3 N1T "C2'" CM2 SING N N 4 N1T "C2'" "N3'" DOUB Y N 5 N1T CM2 HM21 SING N N 6 N1T CM2 HM22 SING N N 7 N1T CM2 HM23 SING N N 8 N1T "N3'" "C4'" SING Y N 9 N1T "C4'" "N4'" SING N N 10 N1T "C4'" "C5'" DOUB Y N 11 N1T "N4'" HN41 SING N N 12 N1T "N4'" HN42 SING N N 13 N1T "C5'" "C6'" SING Y N 14 N1T "C5'" "C7'" SING N N 15 N1T "C6'" "H6'" SING N N 16 N1T "C7'" N3 SING N N 17 N1T "C7'" "H7'1" SING N N 18 N1T "C7'" "H7'2" SING N N 19 N1T N3 C2 DOUB Y N 20 N1T N3 C4 SING Y N 21 N1T C2 S1 SING Y N 22 N1T C2 H2 SING N N 23 N1T S1 C5 SING Y N 24 N1T C5 C4 DOUB Y N 25 N1T C5 C6 SING N N 26 N1T C4 CM4 SING N N 27 N1T CM4 HM41 SING N N 28 N1T CM4 HM42 SING N N 29 N1T CM4 HM43 SING N N 30 N1T C6 C7 SING N N 31 N1T C6 H61 SING N N 32 N1T C6 H62 SING N N 33 N1T C7 O7 SING N N 34 N1T C7 H71 SING N N 35 N1T C7 H72 SING N N 36 N1T O7 PA SING N N 37 N1T PA O1A DOUB N N 38 N1T PA O2A SING N N 39 N1T PA O3A SING N N 40 N1T O2A HOA2 SING N N 41 N1T O3A PB SING N N 42 N1T PB O1B DOUB N N 43 N1T PB O2B SING N N 44 N1T PB O3B SING N N 45 N1T O3B HOB3 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 N1T SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1" N1T SMILES CACTVS 3.341 "Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1" N1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-]" N1T SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]" N1T InChI InChI 1.03 "InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)" N1T InChIKey InChI 1.03 JHNXLHRDUXBCJW-UHFFFAOYSA-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 N1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[3-[(2-amino-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-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 N1T "Create component" 1999-07-08 RCSB N1T "Modify descriptor" 2011-06-04 RCSB #