data_4PS # _chem_comp.id 4PS _chem_comp.name "4'-diphospho pantetheine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H24 N2 O10 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-26 _chem_comp.pdbx_modified_date 2021-03-13 _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 438.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PS _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 3K9W _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 4PS O19 O19 O 0 1 N N N -22.119 37.600 -18.028 -6.797 -1.431 0.141 O19 4PS 1 4PS P20 P20 P 0 1 N N N -21.729 36.150 -17.468 -5.493 -2.318 -0.182 P20 4PS 2 4PS O21 O21 O 0 1 N N N -21.669 35.142 -18.599 -5.184 -3.181 0.980 O21 4PS 3 4PS O22 O22 O 0 1 N N N -20.495 36.299 -16.612 -5.776 -3.237 -1.473 O22 4PS 4 4PS O23 O23 O 0 1 N N N -22.967 35.791 -16.491 -4.243 -1.347 -0.477 O23 4PS 5 4PS P24 P24 P 0 1 N N N -23.738 34.396 -16.336 -3.224 -0.521 0.456 P24 4PS 6 4PS O25 O25 O 0 1 N N N -24.621 34.239 -17.526 -3.965 0.071 1.592 O25 4PS 7 4PS O26 O26 O 0 1 N N N -22.733 33.338 -15.920 -2.086 -1.512 1.016 O26 4PS 8 4PS O27 O27 O 0 1 N N N -24.657 34.804 -15.084 -2.537 0.652 -0.407 O27 4PS 9 4PS C28 C28 C 0 1 N N N -25.646 33.900 -14.615 -1.661 1.626 0.163 C28 4PS 10 4PS C29 C29 C 0 1 N N N -25.887 34.146 -13.137 -1.188 2.588 -0.928 C29 4PS 11 4PS C30 C30 C 0 1 N N N -24.562 33.930 -12.403 -0.444 1.804 -2.012 C30 4PS 12 4PS C31 C31 C 0 1 N N N -26.402 35.573 -12.947 -2.398 3.291 -1.547 C31 4PS 13 4PS C32 C32 C 0 1 N N R -26.925 33.123 -12.678 -0.250 3.631 -0.318 C32 4PS 14 4PS O33 O33 O 0 1 N N N -26.429 31.782 -12.925 -0.979 4.450 0.599 O33 4PS 15 4PS C34 C34 C 0 1 N N N -27.284 33.268 -11.219 0.869 2.934 0.411 C34 4PS 16 4PS O35 O35 O 0 1 N N N -28.111 34.108 -10.886 0.913 2.961 1.623 O35 4PS 17 4PS N36 N36 N 0 1 N N N -26.664 32.443 -10.373 1.822 2.281 -0.283 N36 4PS 18 4PS C37 C37 C 0 1 N N N -26.897 32.465 -8.932 2.851 1.516 0.427 C37 4PS 19 4PS C38 C38 C 0 1 N N N -27.825 31.351 -8.450 3.802 0.877 -0.587 C38 4PS 20 4PS C39 C39 C 0 1 N N N -29.264 31.603 -8.837 4.860 0.090 0.143 C39 4PS 21 4PS O40 O40 O 0 1 N N N -29.947 32.399 -8.211 4.853 0.045 1.355 O40 4PS 22 4PS N41 N41 N 0 1 N N N -29.753 30.910 -9.870 5.813 -0.563 -0.551 N41 4PS 23 4PS C42 C42 C 0 1 N N N -31.108 31.141 -10.354 6.841 -1.328 0.158 C42 4PS 24 4PS C43 C43 C 0 1 N N N -31.095 32.068 -11.559 7.792 -1.967 -0.856 C43 4PS 25 4PS S44 S44 S 0 1 N N N -32.788 32.283 -12.187 9.066 -2.914 0.023 S44 4PS 26 4PS HO19 HO19 H 0 0 N N N -22.240 37.554 -18.969 -7.059 -0.839 -0.578 HO19 4PS 27 4PS HO22 HO22 H 0 0 N N N -19.820 35.707 -16.922 -6.517 -3.848 -1.366 HO22 4PS 28 4PS HO26 HO26 H 0 0 N N N -22.774 32.606 -16.525 -1.559 -1.937 0.326 HO26 4PS 29 4PS H28 H28 H 0 1 N N N -26.582 34.057 -15.172 -2.190 2.184 0.935 H28 4PS 30 4PS H28A H28A H 0 0 N N N -25.301 32.866 -14.765 -0.798 1.125 0.604 H28A 4PS 31 4PS H30 H30 H 0 1 N N N -24.706 34.102 -11.326 -1.137 1.127 -2.511 H30 4PS 32 4PS H30A H30A H 0 0 N N N -24.216 32.899 -12.566 -0.027 2.499 -2.740 H30A 4PS 33 4PS H30B H30B H 0 0 N N N -23.810 34.634 -12.789 0.361 1.229 -1.556 H30B 4PS 34 4PS H31 H31 H 0 1 N N N -26.579 35.760 -11.878 -2.995 3.749 -0.759 H31 4PS 35 4PS H31A H31A H 0 0 N N N -25.654 36.286 -13.325 -2.057 4.061 -2.239 H31A 4PS 36 4PS H31B H31B H 0 0 N N N -27.343 35.700 -13.502 -3.005 2.563 -2.086 H31B 4PS 37 4PS H32 H32 H 0 1 N N N -27.841 33.309 -13.258 0.165 4.254 -1.110 H32 4PS 38 4PS HO33 HO33 H 0 0 N N N -27.075 31.147 -12.639 -1.377 3.961 1.332 HO33 4PS 39 4PS HN36 HN36 H 0 0 N N N -26.012 31.781 -10.742 1.827 2.317 -1.252 HN36 4PS 40 4PS H37 H37 H 0 1 N N N -25.928 32.347 -8.426 3.412 2.182 1.082 H37 4PS 41 4PS H37A H37A H 0 0 N N N -27.357 33.430 -8.673 2.377 0.735 1.022 H37A 4PS 42 4PS H38 H38 H 0 1 N N N -27.500 30.403 -8.904 3.240 0.211 -1.242 H38 4PS 43 4PS H38A H38A H 0 0 N N N -27.762 31.291 -7.353 4.276 1.658 -1.183 H38A 4PS 44 4PS HN41 HN41 H 0 0 N N N -29.181 30.223 -10.317 5.818 -0.527 -1.521 HN41 4PS 45 4PS H42 H42 H 0 1 N N N -31.555 30.179 -10.645 7.402 -0.662 0.813 H42 4PS 46 4PS H42A H42A H 0 0 N N N -31.703 31.602 -9.552 6.367 -2.109 0.754 H42A 4PS 47 4PS H43 H43 H 0 1 N N N -30.689 33.046 -11.263 7.231 -2.633 -1.511 H43 4PS 48 4PS H43A H43A H 0 0 N N N -30.466 31.632 -12.348 8.266 -1.186 -1.451 H43A 4PS 49 4PS HS44 HS44 H 0 0 N N N -32.603 33.085 -13.194 9.817 -3.410 -0.976 HS44 4PS 50 # # 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 4PS O19 P20 SING N N 1 4PS O19 HO19 SING N N 2 4PS O21 P20 DOUB N N 3 4PS P20 O22 SING N N 4 4PS P20 O23 SING N N 5 4PS O22 HO22 SING N N 6 4PS O23 P24 SING N N 7 4PS O25 P24 DOUB N N 8 4PS P24 O26 SING N N 9 4PS P24 O27 SING N N 10 4PS O26 HO26 SING N N 11 4PS O27 C28 SING N N 12 4PS C28 C29 SING N N 13 4PS C28 H28 SING N N 14 4PS C28 H28A SING N N 15 4PS C29 C31 SING N N 16 4PS C29 C32 SING N N 17 4PS C29 C30 SING N N 18 4PS C30 H30 SING N N 19 4PS C30 H30A SING N N 20 4PS C30 H30B SING N N 21 4PS C31 H31 SING N N 22 4PS C31 H31A SING N N 23 4PS C31 H31B SING N N 24 4PS O33 C32 SING N N 25 4PS C32 C34 SING N N 26 4PS C32 H32 SING N N 27 4PS O33 HO33 SING N N 28 4PS C34 O35 DOUB N N 29 4PS C34 N36 SING N N 30 4PS N36 C37 SING N N 31 4PS N36 HN36 SING N N 32 4PS C37 C38 SING N N 33 4PS C37 H37 SING N N 34 4PS C37 H37A SING N N 35 4PS C39 C38 SING N N 36 4PS C38 H38 SING N N 37 4PS C38 H38A SING N N 38 4PS N41 C39 SING N N 39 4PS C39 O40 DOUB N N 40 4PS C42 N41 SING N N 41 4PS N41 HN41 SING N N 42 4PS C43 C42 SING N N 43 4PS C42 H42 SING N N 44 4PS C42 H42A SING N N 45 4PS S44 C43 SING N N 46 4PS C43 H43 SING N N 47 4PS C43 H43A SING N N 48 4PS S44 HS44 SING N N 49 # # 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 4PS SMILES ACDLabs 11.02 "O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O" 4PS SMILES_CANONICAL CACTVS 3.352 "CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS" 4PS SMILES CACTVS 3.352 "CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS" 4PS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O" 4PS SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O" 4PS InChI InChI 1.03 "InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m0/s1" 4PS InChIKey InChI 1.03 UQURMDBHCKDEJS-VIFPVBQESA-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 4PS "SYSTEMATIC NAME" ACDLabs 11.02 "N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" 4PS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono 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 4PS "Create component" 2009-10-26 RCSB 4PS "Modify descriptor" 2011-06-04 RCSB 4PS "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4PS _pdbx_chem_comp_synonyms.name "N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##