data_SAJ # _chem_comp.id SAJ _chem_comp.name "(2S,3S,4R,5S,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N3 O18 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-14 _chem_comp.pdbx_modified_date 2015-10-09 _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 621.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAJ _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 4R16 _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 SAJ N1 N1 N 0 1 N N N -5.616 8.725 11.596 6.117 1.166 -0.785 N1 SAJ 1 SAJ C2 C2 C 0 1 N N N -5.904 7.510 10.911 6.285 1.473 0.514 C2 SAJ 2 SAJ N3 N3 N 0 1 N N N -7.130 6.970 11.089 6.797 2.662 0.884 N3 SAJ 3 SAJ C4 C4 C 0 1 N N N -8.115 7.472 11.870 7.153 3.568 -0.049 C4 SAJ 4 SAJ C5 C5 C 0 1 N N N -7.856 8.679 12.572 6.982 3.257 -1.420 C5 SAJ 5 SAJ C6 C6 C 0 1 N N N -6.594 9.255 12.397 6.466 2.057 -1.762 C6 SAJ 6 SAJ O2 O2 O 0 1 N N N -5.074 6.970 10.192 5.968 0.666 1.367 O2 SAJ 7 SAJ O4 O4 O 0 1 N N N -9.227 6.931 12.002 7.615 4.644 0.284 O4 SAJ 8 SAJ C1C C1C C 0 1 N N R -4.300 9.366 11.447 5.563 -0.139 -1.156 C1C SAJ 9 SAJ C2C C2C C 0 1 N N R -4.222 10.754 10.832 6.484 -1.276 -0.661 C2C SAJ 10 SAJ O2C O2C O 0 1 N N N -4.284 10.723 9.432 7.325 -1.736 -1.721 O2C SAJ 11 SAJ C3C C3C C 0 1 N N S -2.906 11.287 11.380 5.505 -2.388 -0.223 C3C SAJ 12 SAJ C4C C4C C 0 1 N N R -2.821 10.630 12.758 4.109 -1.792 -0.506 C4C SAJ 13 SAJ O4C O4C O 0 1 N N N -3.675 9.502 12.694 4.306 -0.361 -0.480 O4C SAJ 14 SAJ O3C O3C O 0 1 N N N -1.808 10.865 10.608 5.712 -3.570 -1.000 O3C SAJ 15 SAJ C5C C5C C 0 1 N N N -3.271 11.568 13.871 3.120 -2.213 0.583 C5C SAJ 16 SAJ O5C O5C O 0 1 N N N -4.545 12.093 13.572 1.811 -1.749 0.243 O5C SAJ 17 SAJ PA PA P 0 1 N N N -5.522 12.577 14.682 0.520 -2.014 1.168 PA SAJ 18 SAJ O1A O1A O 0 1 N N N -6.770 13.046 14.030 0.381 -3.466 1.417 O1A SAJ 19 SAJ O2A O2A O 0 1 N N N -5.615 11.520 15.706 0.697 -1.243 2.570 O2A SAJ 20 SAJ O3A O3A O 0 1 N N N -4.661 13.809 15.275 -0.797 -1.469 0.419 O3A SAJ 21 SAJ PB PB P 0 1 N N N -3.876 14.048 16.712 -2.377 -1.687 0.635 PB SAJ 22 SAJ O1B O1B O 0 1 N N N -2.898 13.011 16.900 -2.794 -3.151 0.109 O1B SAJ 23 SAJ O2B O2B O 0 1 N N N -3.285 15.411 16.744 -2.699 -1.570 2.075 O2B SAJ 24 SAJ "O1'" "O1'" O 0 1 N N N -4.933 14.288 18.009 -3.191 -0.569 -0.190 "O1'" SAJ 25 SAJ "C1'" "C1'" C 0 1 N N R -5.098 13.118 18.939 -4.611 -0.430 -0.119 "C1'" SAJ 26 SAJ "C2'" "C2'" C 0 1 N N S -6.505 13.185 19.400 -5.138 0.116 -1.449 "C2'" SAJ 27 SAJ "N2'" "N2'" N 0 1 N N N -6.753 12.022 20.252 -6.599 0.208 -1.397 "N2'" SAJ 28 SAJ "C7'" "C7'" C 0 1 N N N -8.021 11.368 20.247 -7.353 -0.871 -1.690 "C7'" SAJ 29 SAJ "O7'" "O7'" O 0 1 N N N -8.970 11.727 19.549 -6.821 -1.916 -1.997 "O7'" SAJ 30 SAJ "C8'" "C8'" C 0 1 N N N -8.195 10.150 21.174 -8.856 -0.776 -1.636 "C8'" SAJ 31 SAJ "C3'" "C3'" C 0 1 N N R -6.735 14.438 20.279 -4.546 1.508 -1.690 "C3'" SAJ 32 SAJ "O3'" "O3'" O 0 1 N N N -7.967 14.368 20.981 -5.089 2.056 -2.893 "O3'" SAJ 33 SAJ "C4'" "C4'" C 0 1 N N S -5.616 14.630 21.324 -4.902 2.414 -0.508 "C4'" SAJ 34 SAJ "O4'" "O4'" O 0 1 N N N -5.846 15.742 22.106 -4.294 3.695 -0.687 "O4'" SAJ 35 SAJ "C5'" "C5'" C 0 1 N N S -4.269 14.697 20.599 -4.385 1.779 0.786 "C5'" SAJ 36 SAJ "O5'" "O5'" O 0 1 N N N -4.093 13.403 19.917 -4.950 0.475 0.933 "O5'" SAJ 37 SAJ "C6'" "C6'" C 0 1 N N N -3.077 14.921 21.501 -4.784 2.635 1.960 "C6'" SAJ 38 SAJ O6A O6A O 0 1 N N N -2.728 13.843 22.264 -4.285 3.875 2.086 O6A SAJ 39 SAJ O6B O6B O 0 1 N N N -2.588 16.195 21.375 -5.551 2.206 2.788 O6B SAJ 40 SAJ H1 H1 H 0 1 N N N -7.328 6.121 10.598 6.911 2.867 1.825 H1 SAJ 41 SAJ H2 H2 H 0 1 N N N -8.600 9.131 13.212 7.260 3.970 -2.182 H2 SAJ 42 SAJ H3 H3 H 0 1 N N N -6.377 10.172 12.924 6.328 1.803 -2.803 H3 SAJ 43 SAJ H4 H4 H 0 1 N N N -3.682 8.706 10.821 5.429 -0.199 -2.236 H4 SAJ 44 SAJ H5 H5 H 0 1 N N N -5.043 11.364 11.236 7.084 -0.940 0.185 H5 SAJ 45 SAJ H6 H6 H 0 1 N N N -5.128 10.382 9.159 7.881 -2.490 -1.482 H6 SAJ 46 SAJ H7 H7 H 0 1 N N N -2.947 12.382 11.480 5.622 -2.603 0.839 H7 SAJ 47 SAJ H8 H8 H 0 1 N N N -1.782 10.320 12.945 3.751 -2.110 -1.485 H8 SAJ 48 SAJ H9 H9 H 0 1 N N N -1.006 11.215 10.978 6.595 -3.953 -0.907 H9 SAJ 49 SAJ H10 H10 H 0 1 N N N -3.319 11.012 14.819 3.111 -3.299 0.665 H10 SAJ 50 SAJ H11 H11 H 0 1 N N N -2.550 12.393 13.966 3.423 -1.779 1.536 H11 SAJ 51 SAJ H12 H12 H 0 1 N N N -6.523 11.265 15.817 0.794 -0.285 2.483 H12 SAJ 52 SAJ H13 H13 H 0 1 N N N -2.039 13.402 17.012 -2.611 -3.299 -0.829 H13 SAJ 53 SAJ H14 H14 H 0 1 N N N -4.900 12.172 18.413 -5.062 -1.403 0.078 H14 SAJ 54 SAJ H15 H15 H 0 1 N N N -7.195 13.200 18.543 -4.843 -0.551 -2.259 H15 SAJ 55 SAJ H16 H16 H 0 1 N N N -6.024 11.681 20.846 -7.024 1.044 -1.151 H16 SAJ 56 SAJ H17 H17 H 0 1 N N N -9.215 9.751 21.069 -9.198 -0.017 -2.339 H17 SAJ 57 SAJ H18 H18 H 0 1 N N N -7.467 9.373 20.898 -9.290 -1.740 -1.903 H18 SAJ 58 SAJ H19 H19 H 0 1 N N N -8.027 10.456 22.217 -9.167 -0.504 -0.628 H19 SAJ 59 SAJ H20 H20 H 0 1 N N N -6.737 15.318 19.619 -3.462 1.433 -1.780 H20 SAJ 60 SAJ H21 H21 H 0 1 N N N -8.076 15.150 21.509 -4.757 2.939 -3.108 H21 SAJ 61 SAJ H22 H22 H 0 1 N N N -5.604 13.732 21.959 -5.985 2.530 -0.451 H22 SAJ 62 SAJ H23 H23 H 0 1 N N N -5.144 15.836 22.739 -4.478 4.321 0.026 H23 SAJ 63 SAJ H24 H24 H 0 1 N N N -4.309 15.503 19.852 -3.299 1.702 0.744 H24 SAJ 64 SAJ H25 H25 H 0 1 N N N -1.983 14.068 22.809 -4.570 4.387 2.856 H25 SAJ 65 # 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 SAJ O2C C2C SING N N 1 SAJ O2 C2 DOUB N N 2 SAJ O3C C3C SING N N 3 SAJ C2C C3C SING N N 4 SAJ C2C C1C SING N N 5 SAJ C2 N3 SING N N 6 SAJ C2 N1 SING N N 7 SAJ N3 C4 SING N N 8 SAJ C3C C4C SING N N 9 SAJ C1C N1 SING N N 10 SAJ C1C O4C SING N N 11 SAJ N1 C6 SING N N 12 SAJ C4 O4 DOUB N N 13 SAJ C4 C5 SING N N 14 SAJ C6 C5 DOUB N N 15 SAJ O4C C4C SING N N 16 SAJ C4C C5C SING N N 17 SAJ O5C C5C SING N N 18 SAJ O5C PA SING N N 19 SAJ O1A PA DOUB N N 20 SAJ PA O3A SING N N 21 SAJ PA O2A SING N N 22 SAJ O3A PB SING N N 23 SAJ PB O2B DOUB N N 24 SAJ PB O1B SING N N 25 SAJ PB "O1'" SING N N 26 SAJ "O1'" "C1'" SING N N 27 SAJ "C1'" "C2'" SING N N 28 SAJ "C1'" "O5'" SING N N 29 SAJ "C2'" "N2'" SING N N 30 SAJ "C2'" "C3'" SING N N 31 SAJ "O7'" "C7'" DOUB N N 32 SAJ "O5'" "C5'" SING N N 33 SAJ "C7'" "N2'" SING N N 34 SAJ "C7'" "C8'" SING N N 35 SAJ "C3'" "O3'" SING N N 36 SAJ "C3'" "C4'" SING N N 37 SAJ "C5'" "C4'" SING N N 38 SAJ "C5'" "C6'" SING N N 39 SAJ "C4'" "O4'" SING N N 40 SAJ O6B "C6'" DOUB N N 41 SAJ "C6'" O6A SING N N 42 SAJ N3 H1 SING N N 43 SAJ C5 H2 SING N N 44 SAJ C6 H3 SING N N 45 SAJ C1C H4 SING N N 46 SAJ C2C H5 SING N N 47 SAJ O2C H6 SING N N 48 SAJ C3C H7 SING N N 49 SAJ C4C H8 SING N N 50 SAJ O3C H9 SING N N 51 SAJ C5C H10 SING N N 52 SAJ C5C H11 SING N N 53 SAJ O2A H12 SING N N 54 SAJ O1B H13 SING N N 55 SAJ "C1'" H14 SING N N 56 SAJ "C2'" H15 SING N N 57 SAJ "N2'" H16 SING N N 58 SAJ "C8'" H17 SING N N 59 SAJ "C8'" H18 SING N N 60 SAJ "C8'" H19 SING N N 61 SAJ "C3'" H20 SING N N 62 SAJ "O3'" H21 SING N N 63 SAJ "C4'" H22 SING N N 64 SAJ "O4'" H23 SING N N 65 SAJ "C5'" H24 SING N N 66 SAJ O6A H25 SING N N 67 # 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 SAJ SMILES ACDLabs 12.01 "O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)O)O" SAJ InChI InChI 1.03 ;InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 ; SAJ InChIKey InChI 1.03 DZOGQXKQLXAPND-XHUKORKBSA-N SAJ SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O" SAJ SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O" SAJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O" SAJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)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 SAJ "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S,3S,4R,5S,6R)-5-(acetylamino)-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) ; SAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4R,5S,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SAJ "Create component" 2014-08-14 PDBJ SAJ "Initial release" 2015-10-14 RCSB #