data_PAJ # _chem_comp.id PAJ _chem_comp.name "PANTOYL ADENYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N5 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-07 _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 477.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PAJ _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 1N2H _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 PAJ P P P 0 1 N N R 33.600 36.293 43.936 0.914 0.771 2.414 P PAJ 1 PAJ O1P O1P O 0 1 N N N 34.931 35.931 43.518 2.256 0.657 3.028 O1P PAJ 2 PAJ O2P O2P O 0 1 N N N 33.281 37.729 44.154 0.660 2.294 1.958 O2P PAJ 3 PAJ "O5'" O5* O 0 1 N N N 32.610 35.636 42.820 0.828 -0.194 1.129 "O5'" PAJ 4 PAJ "C5'" C5* C 0 1 N N N 31.426 35.798 43.261 1.841 0.238 0.219 "C5'" PAJ 5 PAJ "C4'" C4* C 0 1 N N R 30.536 34.932 42.372 1.814 -0.643 -1.030 "C4'" PAJ 6 PAJ "O4'" O4* O 0 1 N N N 30.613 35.395 40.986 0.543 -0.516 -1.691 "O4'" PAJ 7 PAJ "C3'" C3* C 0 1 N N S 30.937 33.435 42.328 2.898 -0.180 -2.022 "C3'" PAJ 8 PAJ "O3'" O3* O 0 1 N N N 29.758 32.666 42.409 3.833 -1.230 -2.279 "O3'" PAJ 9 PAJ "C2'" C2* C 0 1 N N R 31.618 33.282 41.027 2.106 0.167 -3.310 "C2'" PAJ 10 PAJ "O2'" O2* O 0 1 N N N 31.668 31.945 40.496 2.802 -0.282 -4.474 "O2'" PAJ 11 PAJ "C1'" C1* C 0 1 N N R 30.878 34.271 40.153 0.792 -0.629 -3.108 "C1'" PAJ 12 PAJ N9 N9 N 0 1 Y N N 31.696 34.610 39.034 -0.302 -0.028 -3.874 N9 PAJ 13 PAJ C8 C8 C 0 1 Y N N 32.948 35.153 38.961 -1.104 0.995 -3.466 C8 PAJ 14 PAJ N7 N7 N 0 1 Y N N 33.449 35.347 37.772 -1.971 1.278 -4.394 N7 PAJ 15 PAJ C5 C5 C 0 1 Y N N 32.460 34.903 36.952 -1.781 0.456 -5.454 C5 PAJ 16 PAJ C6 C6 C 0 1 Y N N 32.340 34.826 35.534 -2.397 0.301 -6.707 C6 PAJ 17 PAJ N6 N6 N 0 1 N N N 33.309 35.230 34.711 -3.458 1.107 -7.079 N6 PAJ 18 PAJ N1 N1 N 0 1 Y N N 31.163 34.305 34.996 -1.937 -0.638 -7.527 N1 PAJ 19 PAJ C2 C2 C 0 1 Y N N 30.123 33.869 35.815 -0.925 -1.411 -7.181 C2 PAJ 20 PAJ N3 N3 N 0 1 Y N N 30.141 33.905 37.217 -0.317 -1.302 -6.018 N3 PAJ 21 PAJ C4 C4 C 0 1 Y N N 31.346 34.435 37.709 -0.704 -0.388 -5.135 C4 PAJ 22 PAJ O11 O11 O 0 1 N N N 33.118 33.193 45.012 0.415 1.936 4.881 O11 PAJ 23 PAJ C11 C11 C 0 1 N N N 33.260 34.152 45.899 -0.320 1.008 4.644 C11 PAJ 24 PAJ O12 O12 O 0 1 N N N 33.367 35.614 45.315 -0.205 0.338 3.487 O12 PAJ 25 PAJ C12 C12 C 0 1 N N R 33.321 33.801 47.384 -1.368 0.603 5.648 C12 PAJ 26 PAJ O13 O13 O 0 1 N N N 33.923 32.458 47.495 -1.292 1.460 6.789 O13 PAJ 27 PAJ C13 C13 C 0 1 N N N 31.880 33.853 48.067 -1.127 -0.844 6.082 C13 PAJ 28 PAJ C14 C14 C 0 1 N N N 31.207 35.256 47.900 0.259 -0.961 6.717 C14 PAJ 29 PAJ C15 C15 C 0 1 N N N 30.947 32.699 47.494 -1.208 -1.762 4.861 C15 PAJ 30 PAJ C16 C16 C 0 1 N N N 32.121 33.547 49.562 -2.191 -1.255 7.101 C16 PAJ 31 PAJ O14 O14 O 0 1 N N N 32.989 34.512 50.154 -1.965 -2.607 7.506 O14 PAJ 32 PAJ HOP2 2HOP H 0 0 N N N 32.403 37.967 44.429 -0.222 2.324 1.564 HOP2 PAJ 33 PAJ "H5'1" 1H5* H 0 0 N N N 31.319 35.580 44.349 1.657 1.274 -0.063 "H5'1" PAJ 34 PAJ "H5'2" 2H5* H 0 0 N N N 31.108 36.865 43.308 2.817 0.159 0.697 "H5'2" PAJ 35 PAJ "H4'" H4* H 0 1 N N N 29.519 35.025 42.819 1.985 -1.684 -0.754 "H4'" PAJ 36 PAJ "H3'" H3* H 0 1 N N N 31.600 33.103 43.160 3.412 0.701 -1.641 "H3'" PAJ 37 PAJ H3T H3T H 0 1 N N N 30.003 31.748 42.382 4.447 -0.900 -2.949 H3T PAJ 38 PAJ "H2'" H2* H 0 1 N N N 32.711 33.486 41.105 1.906 1.237 -3.368 "H2'" PAJ 39 PAJ "HO'2" 2HO* H 0 0 N N N 32.106 31.846 39.658 3.606 0.250 -4.542 "HO'2" PAJ 40 PAJ "H1'" H1* H 0 1 N N N 29.924 33.864 39.741 0.929 -1.673 -3.392 "H1'" PAJ 41 PAJ H8 H8 H 0 1 N N N 33.544 35.430 39.846 -1.032 1.497 -2.512 H8 PAJ 42 PAJ H61 1H6 H 0 1 N N N 33.223 35.174 33.696 -3.876 0.990 -7.947 H61 PAJ 43 PAJ H62 2H6 H 0 1 N N N 34.162 34.738 34.975 -3.785 1.790 -6.472 H62 PAJ 44 PAJ H2 H2 H 0 1 N N N 29.223 33.467 35.319 -0.582 -2.163 -7.878 H2 PAJ 45 PAJ H12 H12 H 0 1 N N N 33.941 34.551 47.927 -2.356 0.686 5.196 H12 PAJ 46 PAJ H13 H13 H 0 1 N N N 33.960 32.239 48.418 -0.405 1.356 7.158 H13 PAJ 47 PAJ H141 1H14 H 0 0 N N N 30.200 35.292 48.377 0.317 -0.307 7.587 H141 PAJ 48 PAJ H142 2H14 H 0 0 N N N 31.866 36.070 48.281 0.432 -1.992 7.025 H142 PAJ 49 PAJ H143 3H14 H 0 0 N N N 31.158 35.557 46.827 1.018 -0.668 5.990 H143 PAJ 50 PAJ H151 1H15 H 0 0 N N N 29.940 32.735 47.971 -2.196 -1.678 4.408 H151 PAJ 51 PAJ H152 2H15 H 0 0 N N N 30.879 32.735 46.381 -0.450 -1.469 4.134 H152 PAJ 52 PAJ H153 3H15 H 0 0 N N N 31.419 31.694 47.599 -1.036 -2.793 5.169 H153 PAJ 53 PAJ H161 1H16 H 0 0 N N N 31.160 33.461 50.122 -2.133 -0.601 7.971 H161 PAJ 54 PAJ H162 2H16 H 0 0 N N N 32.499 32.509 49.711 -3.179 -1.172 6.649 H162 PAJ 55 PAJ H14 H14 H 0 1 N N N 33.137 34.323 51.073 -2.656 -2.826 8.146 H14 PAJ 56 # 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 PAJ P O1P DOUB N N 1 PAJ P O2P SING N N 2 PAJ P "O5'" SING N N 3 PAJ P O12 SING N N 4 PAJ O2P HOP2 SING N N 5 PAJ "O5'" "C5'" SING N N 6 PAJ "C5'" "C4'" SING N N 7 PAJ "C5'" "H5'1" SING N N 8 PAJ "C5'" "H5'2" SING N N 9 PAJ "C4'" "O4'" SING N N 10 PAJ "C4'" "C3'" SING N N 11 PAJ "C4'" "H4'" SING N N 12 PAJ "O4'" "C1'" SING N N 13 PAJ "C3'" "O3'" SING N N 14 PAJ "C3'" "C2'" SING N N 15 PAJ "C3'" "H3'" SING N N 16 PAJ "O3'" H3T SING N N 17 PAJ "C2'" "O2'" SING N N 18 PAJ "C2'" "C1'" SING N N 19 PAJ "C2'" "H2'" SING N N 20 PAJ "O2'" "HO'2" SING N N 21 PAJ "C1'" N9 SING N N 22 PAJ "C1'" "H1'" SING N N 23 PAJ N9 C8 SING Y N 24 PAJ N9 C4 SING Y N 25 PAJ C8 N7 DOUB Y N 26 PAJ C8 H8 SING N N 27 PAJ N7 C5 SING Y N 28 PAJ C5 C6 DOUB Y N 29 PAJ C5 C4 SING Y N 30 PAJ C6 N6 SING N N 31 PAJ C6 N1 SING Y N 32 PAJ N6 H61 SING N N 33 PAJ N6 H62 SING N N 34 PAJ N1 C2 DOUB Y N 35 PAJ C2 N3 SING Y N 36 PAJ C2 H2 SING N N 37 PAJ N3 C4 DOUB Y N 38 PAJ O11 C11 DOUB N N 39 PAJ C11 O12 SING N N 40 PAJ C11 C12 SING N N 41 PAJ C12 O13 SING N N 42 PAJ C12 C13 SING N N 43 PAJ C12 H12 SING N N 44 PAJ O13 H13 SING N N 45 PAJ C13 C14 SING N N 46 PAJ C13 C15 SING N N 47 PAJ C13 C16 SING N N 48 PAJ C14 H141 SING N N 49 PAJ C14 H142 SING N N 50 PAJ C14 H143 SING N N 51 PAJ C15 H151 SING N N 52 PAJ C15 H152 SING N N 53 PAJ C15 H153 SING N N 54 PAJ C16 O14 SING N N 55 PAJ C16 H161 SING N N 56 PAJ C16 H162 SING N N 57 PAJ O14 H14 SING N N 58 # 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 PAJ SMILES ACDLabs 10.04 "O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)CO" PAJ SMILES_CANONICAL CACTVS 3.341 "CC(C)(CO)[C@@H](O)C(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" PAJ SMILES CACTVS 3.341 "CC(C)(CO)[CH](O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" PAJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)[C@H](C(=O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O" PAJ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O" PAJ InChI InChI 1.03 "InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1" PAJ InChIKey InChI 1.03 GDPVENOGSVMRJL-FSRKKXLISA-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 PAJ "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-[(R)-{[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]oxy}(hydroxy)phosphoryl]adenosine" PAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2R)-2,4-dihydroxy-3,3-dimethyl-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PAJ "Create component" 2002-11-07 RCSB PAJ "Modify descriptor" 2011-06-04 RCSB #