data_SPS # _chem_comp.id SPS _chem_comp.name SPARSOMYCIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C13 H19 N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-01 _chem_comp.pdbx_modified_date 2012-01-05 _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 361.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPS _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 1M90 _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 SPS C1 C1 C 0 1 Y N N 79.016 116.354 101.608 3.709 0.868 0.881 C1 SPS 1 SPS O1 O1 O 0 1 N N N 78.622 117.387 102.111 2.707 1.010 1.556 O1 SPS 2 SPS N2 N2 N 0 1 Y N N 80.267 116.307 101.035 4.875 1.442 1.247 N2 SPS 3 SPS C3 C3 C 0 1 Y N N 80.726 115.173 100.461 5.978 1.282 0.497 C3 SPS 4 SPS O3 O3 O 0 1 N N N 81.812 115.178 99.964 7.013 1.811 0.854 O3 SPS 5 SPS N4 N4 N 0 1 Y N N 80.011 114.028 100.425 5.976 0.557 -0.632 N4 SPS 6 SPS C5 C5 C 0 1 Y N N 78.740 113.939 100.963 4.849 -0.058 -1.080 C5 SPS 7 SPS C7 C7 C 0 1 N N N 77.994 112.646 100.876 4.876 -0.866 -2.351 C7 SPS 8 SPS C6 C6 C 0 1 Y N N 78.159 115.069 101.586 3.679 0.062 -0.352 C6 SPS 9 SPS C8 C8 C 0 1 N N N 76.772 114.998 102.146 2.444 -0.591 -0.797 C8 SPS 10 SPS C9 C9 C 0 1 N N N 76.177 116.039 102.744 1.341 -0.556 -0.013 C9 SPS 11 SPS C10 C10 C 0 1 N N N 74.851 115.912 103.210 0.181 -1.276 -0.392 C10 SPS 12 SPS O10 O10 O 0 1 N N N 74.218 114.878 103.053 0.177 -1.924 -1.422 O10 SPS 13 SPS N11 N11 N 0 1 N N N 74.293 116.937 103.838 -0.917 -1.242 0.388 N11 SPS 14 SPS C12 C12 C 0 1 N N S 72.938 116.858 104.370 -2.117 -1.985 -0.004 C12 SPS 15 SPS C13 C13 C 0 1 N N N 73.026 116.761 105.915 -2.000 -3.433 0.477 C13 SPS 16 SPS O13 O13 O 0 1 N N N 72.062 117.617 106.557 -1.987 -3.461 1.906 O13 SPS 17 SPS C14 C14 C 0 1 N N N 72.198 118.114 103.984 -3.349 -1.336 0.629 C14 SPS 18 SPS S15 S15 S 0 1 N N R 71.819 118.244 102.232 -3.573 0.330 -0.053 S15 SPS 19 SPS O15 O15 O 0 1 N N N 71.500 116.949 101.765 -3.836 0.239 -1.447 O15 SPS 20 SPS C16 C16 C 0 1 N N N 70.309 119.176 102.490 -5.056 0.927 0.804 C16 SPS 21 SPS S17 S17 S 0 1 N N N 69.399 119.243 100.990 -5.444 2.607 0.243 S17 SPS 22 SPS C18 C18 C 0 1 N N N 68.418 117.767 101.182 -6.147 2.335 -1.407 C18 SPS 23 SPS HN2 HN2 H 0 1 N N N 80.867 117.131 101.035 4.916 1.974 2.057 HN2 SPS 24 SPS HN4 HN4 H 0 1 N N N 80.439 113.214 99.982 6.798 0.470 -1.141 HN4 SPS 25 SPS H71 1H7 H 0 1 N N N 76.969 112.574 101.309 5.881 -0.846 -2.774 H71 SPS 26 SPS H72 2H7 H 0 1 N N N 77.951 112.330 99.807 4.595 -1.897 -2.133 H72 SPS 27 SPS H73 3H7 H 0 1 N N N 78.625 111.840 101.318 4.172 -0.442 -3.067 H73 SPS 28 SPS H81 1H8 H 0 1 N N N 76.132 114.099 102.115 2.414 -1.098 -1.749 H81 SPS 29 SPS H91 1H9 H 0 1 N N N 76.759 116.969 102.849 1.345 0.019 0.900 H91 SPS 30 SPS HN11 HN11 H 0 0 N N N 74.888 117.762 103.909 -0.914 -0.725 1.209 HN11 SPS 31 SPS H121 1H12 H 0 0 N N N 72.403 115.967 103.964 -2.216 -1.970 -1.089 H121 SPS 32 SPS H131 1H13 H 0 0 N N N 72.928 115.706 106.262 -2.849 -4.008 0.110 H131 SPS 33 SPS H132 2H13 H 0 0 N N N 74.059 116.968 106.277 -1.075 -3.868 0.098 H132 SPS 34 SPS HO13 HO13 H 0 0 N N N 72.115 117.557 107.503 -1.915 -4.349 2.282 HO13 SPS 35 SPS H141 1H14 H 0 0 N N N 71.269 118.220 104.591 -4.230 -1.939 0.412 H141 SPS 36 SPS H142 2H14 H 0 0 N N N 72.756 119.015 104.329 -3.211 -1.271 1.709 H142 SPS 37 SPS H161 1H16 H 0 0 N N N 69.702 118.770 103.333 -5.894 0.267 0.582 H161 SPS 38 SPS H162 2H16 H 0 0 N N N 70.506 120.190 102.908 -4.875 0.935 1.879 H162 SPS 39 SPS H181 1H18 H 0 0 N N N 67.840 117.809 100.229 -6.421 3.293 -1.848 H181 SPS 40 SPS H182 2H18 H 0 0 N N N 68.981 116.824 101.372 -5.408 1.842 -2.039 H182 SPS 41 SPS H183 3H18 H 0 0 N N N 67.816 117.695 102.118 -7.033 1.705 -1.325 H183 SPS 42 # 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 SPS C1 O1 DOUB N N 1 SPS C1 N2 SING Y N 2 SPS C1 C6 SING Y N 3 SPS N2 C3 SING Y N 4 SPS N2 HN2 SING N N 5 SPS C3 O3 DOUB N N 6 SPS C3 N4 SING Y N 7 SPS N4 C5 SING Y N 8 SPS N4 HN4 SING N N 9 SPS C5 C7 SING N N 10 SPS C5 C6 DOUB Y N 11 SPS C7 H71 SING N N 12 SPS C7 H72 SING N N 13 SPS C7 H73 SING N N 14 SPS C6 C8 SING N N 15 SPS C8 C9 DOUB N E 16 SPS C8 H81 SING N N 17 SPS C9 C10 SING N N 18 SPS C9 H91 SING N N 19 SPS C10 O10 DOUB N N 20 SPS C10 N11 SING N N 21 SPS N11 C12 SING N N 22 SPS N11 HN11 SING N N 23 SPS C12 C13 SING N N 24 SPS C12 C14 SING N N 25 SPS C12 H121 SING N N 26 SPS C13 O13 SING N N 27 SPS C13 H131 SING N N 28 SPS C13 H132 SING N N 29 SPS O13 HO13 SING N N 30 SPS C14 S15 SING N N 31 SPS C14 H141 SING N N 32 SPS C14 H142 SING N N 33 SPS S15 O15 DOUB N N 34 SPS S15 C16 SING N N 35 SPS C16 S17 SING N N 36 SPS C16 H161 SING N N 37 SPS C16 H162 SING N N 38 SPS S17 C18 SING N N 39 SPS C18 H181 SING N N 40 SPS C18 H182 SING N N 41 SPS C18 H183 SING N N 42 # 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 SPS SMILES ACDLabs 10.04 "O=C1NC(=C(\C=C\C(=O)NC(CS(=O)CSC)CO)C(=O)N1)C" SPS InChI InChI 1.03 "InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1" SPS InChIKey InChI 1.03 XKLZIVIOZDNKEQ-CLQLPEFOSA-N SPS SMILES_CANONICAL CACTVS 3.385 "CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=O" SPS SMILES CACTVS 3.385 "CSC[S](=O)C[CH](CO)NC(=O)C=CC1=C(C)NC(=O)NC1=O" SPS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC" SPS SMILES "OpenEye OEToolkits" 1.7.5 "CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC" # 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 SPS "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-N-[(1S)-2-hydroxy-1-({(R)-[(methylsulfanyl)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide" SPS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-N-[(2S)-1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SPS "Create component" 2002-08-01 RCSB SPS "Modify descriptor" 2011-06-04 RCSB SPS "Modify descriptor" 2012-01-05 RCSB SPS "Modify coordinates" 2012-01-05 RCSB #