data_ENJ # _chem_comp.id ENJ _chem_comp.name "(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N O11 P S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-23 _chem_comp.pdbx_modified_date 2018-03-09 _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 477.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENJ _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 6C1W _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 ENJ O2 O1 O 0 1 N N N -28.110 37.444 48.408 3.498 -2.194 -2.621 O2 ENJ 1 ENJ O1 O2 O 0 1 N N N -27.997 41.795 47.051 5.439 0.005 0.507 O1 ENJ 2 ENJ C7 C1 C 0 1 N N N -28.158 42.457 51.646 1.876 2.761 0.348 C7 ENJ 3 ENJ C6 C2 C 0 1 N N N -26.470 39.629 49.205 1.549 -1.126 -1.116 C6 ENJ 4 ENJ C4 C3 C 0 1 N N S -28.558 40.898 49.585 3.080 0.731 -0.504 C4 ENJ 5 ENJ C3 C4 C 0 1 N N N -27.647 41.684 50.499 1.825 1.411 -0.035 C3 ENJ 6 ENJ N1 N1 N 0 1 N N N -25.855 40.855 49.232 0.565 -0.561 -0.349 N1 ENJ 7 ENJ C5 C5 C 0 1 N N N -27.810 39.607 49.283 2.756 -0.547 -1.223 C5 ENJ 8 ENJ C2 C6 C 0 1 N N N -26.321 41.633 50.281 0.650 0.752 0.025 C2 ENJ 9 ENJ C1 C7 C 0 1 N N N -28.490 38.308 49.181 3.746 -1.157 -2.033 C1 ENJ 10 ENJ O O3 O 0 1 N N N -30.539 41.217 47.727 3.423 -0.431 1.872 O ENJ 11 ENJ C1R C8 C 0 1 N N R -24.375 40.780 49.132 -0.584 -1.367 0.073 C1R ENJ 12 ENJ C2R C9 C 0 1 N N R -23.892 42.111 48.571 -0.636 -1.464 1.613 C2R ENJ 13 ENJ C3R C10 C 0 1 N N S -22.571 42.358 49.249 -2.145 -1.414 1.942 C3R ENJ 14 ENJ C4R C11 C 0 1 N N R -22.751 41.674 50.592 -2.826 -1.292 0.561 C4R ENJ 15 ENJ C5R C12 C 0 1 N N N -23.367 42.654 51.582 -4.044 -0.370 0.646 C5R ENJ 16 ENJ O1P O4 O 0 1 N N N -23.644 45.933 52.442 -6.622 0.170 -2.350 O1P ENJ 17 ENJ O21 O5 O 0 1 N N N -29.325 43.184 48.613 4.310 1.702 1.623 O21 ENJ 18 ENJ O2P O6 O 0 1 N N N -25.358 45.071 50.904 -5.706 2.070 -0.782 O2P ENJ 19 ENJ O2R O7 O 0 1 N N N -23.724 42.034 47.158 -0.068 -2.698 2.057 O2R ENJ 20 ENJ O3P O8 O 0 1 N N N -23.344 46.056 49.961 -7.081 0.161 0.132 O3P ENJ 21 ENJ O3R O9 O 0 1 N N N -21.513 41.779 48.472 -2.555 -2.615 2.598 O3R ENJ 22 ENJ O4R O10 O 0 1 N N N -23.685 40.603 50.379 -1.818 -0.715 -0.298 O4R ENJ 23 ENJ O5R O11 O 0 1 N N N -22.989 43.913 51.127 -4.725 -0.363 -0.609 O5R ENJ 24 ENJ P P1 P 0 1 N N N -23.885 45.247 51.108 -6.056 0.502 -0.880 P ENJ 25 ENJ S S1 S 0 1 N N N -29.107 41.801 48.256 4.129 0.361 0.928 S ENJ 26 ENJ S2 S2 S 0 1 N N N -29.797 37.953 50.190 5.336 -0.415 -2.188 S2 ENJ 27 ENJ S7 S3 S 0 1 N N N -29.485 42.123 52.420 0.456 3.553 0.886 S7 ENJ 28 ENJ H1 H1 H 0 1 N Y N -27.583 43.309 51.976 2.812 3.298 0.308 H1 ENJ 29 ENJ H2 H2 H 0 1 N N N -25.898 38.716 49.124 1.353 -2.051 -1.638 H2 ENJ 30 ENJ H3 H3 H 0 1 N N N -29.459 40.633 50.158 3.617 1.397 -1.181 H3 ENJ 31 ENJ H4 H4 H 0 1 N N N -25.636 42.185 50.908 -0.234 1.266 0.373 H4 ENJ 32 ENJ H5 H5 H 0 1 N N N -24.098 39.978 48.432 -0.532 -2.362 -0.370 H5 ENJ 33 ENJ H6 H6 H 0 1 N N N -24.604 42.905 48.841 -0.118 -0.619 2.067 H6 ENJ 34 ENJ H7 H7 H 0 1 N N N -22.414 43.437 49.394 -2.373 -0.544 2.558 H7 ENJ 35 ENJ H8 H8 H 0 1 N N N -21.786 41.304 50.968 -3.121 -2.276 0.195 H8 ENJ 36 ENJ H9 H9 H 0 1 N N N -24.463 42.559 51.589 -4.718 -0.730 1.424 H9 ENJ 37 ENJ H10 H10 H 0 1 N N N -22.977 42.476 52.595 -3.718 0.641 0.889 H10 ENJ 38 ENJ H11 H11 H 0 1 N N N -23.191 46.755 52.298 -7.425 0.656 -2.582 H11 ENJ 39 ENJ H12 H12 H 0 1 N N N -25.621 45.506 50.102 -5.040 2.365 -1.417 H12 ENJ 40 ENJ H13 H13 H 0 1 N N N -23.423 42.873 46.828 -0.075 -2.812 3.017 H13 ENJ 41 ENJ H14 H14 H 0 1 N N N -20.681 41.936 48.902 -2.112 -2.772 3.443 H14 ENJ 42 ENJ H15 H15 H 0 1 N Y N -30.082 36.733 49.844 5.955 -1.339 -3.054 H15 ENJ 43 ENJ H16 H16 H 0 1 N N N -30.234 43.413 48.456 4.858 1.662 2.420 H16 ENJ 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 ENJ O1 S DOUB N N 1 ENJ O2R C2R SING N N 2 ENJ O S DOUB N N 3 ENJ S O21 SING N N 4 ENJ S C4 SING N N 5 ENJ O2 C1 DOUB N N 6 ENJ O3R C3R SING N N 7 ENJ C2R C1R SING N N 8 ENJ C2R C3R SING N N 9 ENJ C1R N1 SING N N 10 ENJ C1R O4R SING N N 11 ENJ C1 C5 SING N N 12 ENJ C1 S2 SING N N 13 ENJ C6 N1 SING N N 14 ENJ C6 C5 DOUB N N 15 ENJ N1 C2 SING N N 16 ENJ C3R C4R SING N N 17 ENJ C5 C4 SING N N 18 ENJ C4 C3 SING N N 19 ENJ O3P P DOUB N N 20 ENJ C2 C3 DOUB N N 21 ENJ O4R C4R SING N N 22 ENJ C3 C7 SING N N 23 ENJ C4R C5R SING N N 24 ENJ O2P P SING N N 25 ENJ P O5R SING N N 26 ENJ P O1P SING N N 27 ENJ O5R C5R SING N N 28 ENJ C7 S7 DOUB N N 29 ENJ C7 H1 SING N N 30 ENJ C6 H2 SING N N 31 ENJ C4 H3 SING N N 32 ENJ C2 H4 SING N N 33 ENJ C1R H5 SING N N 34 ENJ C2R H6 SING N N 35 ENJ C3R H7 SING N N 36 ENJ C4R H8 SING N N 37 ENJ C5R H9 SING N N 38 ENJ C5R H10 SING N N 39 ENJ O1P H11 SING N N 40 ENJ O2P H12 SING N N 41 ENJ O2R H13 SING N N 42 ENJ O3R H14 SING N N 43 ENJ S2 H15 SING N N 44 ENJ O21 H16 SING N N 45 # 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 ENJ SMILES ACDLabs 12.01 "O=C(C1=CN(C=C(C=S)C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S" ENJ InChI InChI 1.03 "InChI=1S/C12H16NO11PS3/c14-8-7(3-23-25(17,18)19)24-11(9(8)15)13-1-5(4-26)10(28(20,21)22)6(2-13)12(16)27/h1-2,4,7-11,14-15H,3H2,(H,16,27)(H2,17,18,19)(H,20,21,22)/t7-,8-,9-,10-,11-/m1/s1" ENJ InChIKey InChI 1.03 FKDLUCDJXJAWIJ-ISUQUUIWSA-N ENJ SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=S)[C@H](C(=C2)C(S)=O)[S](O)(=O)=O" ENJ SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=S)[CH](C(=C2)C(S)=O)[S](O)(=O)=O" ENJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=C([C@H](C(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=S" ENJ SMILES "OpenEye OEToolkits" 2.0.6 "C1=C(C(C(=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=S" # 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 ENJ "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid" ENJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-5-methanethioyl-4-sulfo-4~{H}-pyridine-3-carbothioic S-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 ENJ "Create component" 2018-01-23 RCSB ENJ "Initial release" 2018-03-14 RCSB #