data_PSR # _chem_comp.id PSR _chem_comp.name "THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H29 N2 O8 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-26 _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 428.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PSR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1L0I _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 PSR O23 O23 O 0 1 N N N 25.404 -10.408 6.444 8.560 -0.096 -1.127 O23 PSR 1 PSR P24 P24 P 0 1 N N N 24.033 -10.719 7.005 7.793 -1.412 -0.584 P24 PSR 2 PSR O25 O25 O 0 1 N N N ? ? ? 8.576 -2.262 0.374 O25 PSR 3 PSR O26 O26 O 0 1 N N N 23.900 -12.073 7.657 7.332 -2.161 -1.942 O26 PSR 4 PSR O27 O27 O 0 1 N N N 23.619 -9.584 8.033 6.399 -0.834 -0.007 O27 PSR 5 PSR C28 C28 C 0 1 N N N 23.789 -10.495 9.422 5.601 -0.020 -0.859 C28 PSR 6 PSR C29 C29 C 0 1 N N N 23.790 -10.359 10.978 4.309 0.441 -0.140 C29 PSR 7 PSR C30 C30 C 0 1 N N N 23.688 -11.772 11.635 3.488 -0.809 0.258 C30 PSR 8 PSR C31 C31 C 0 1 N N N 25.153 -9.771 11.462 4.674 1.187 1.159 C31 PSR 9 PSR C32 C32 C 0 1 N N S 22.636 -9.405 11.377 3.435 1.332 -1.071 C32 PSR 10 PSR O33 O33 O 0 1 N N N 23.070 -8.031 11.339 3.084 0.605 -2.245 O33 PSR 11 PSR C34 C34 C 0 1 N N N 21.945 -9.698 12.685 4.125 2.610 -1.544 C34 PSR 12 PSR O35 O35 O 0 1 N N N 21.399 -10.781 12.870 4.840 2.639 -2.544 O35 PSR 13 PSR N36 N36 N 0 1 N N N 21.992 -8.706 13.562 3.834 3.704 -0.745 N36 PSR 14 PSR C37 C37 C 0 1 N N N 21.340 -8.654 14.933 4.349 5.028 -1.005 C37 PSR 15 PSR C38 C38 C 0 1 N N N 20.283 -7.507 14.868 5.679 5.214 -0.288 C38 PSR 16 PSR C39 C39 C 0 1 N N N 19.737 -7.311 13.457 5.559 5.038 1.215 C39 PSR 17 PSR O40 O40 O 0 1 N N N 19.207 -8.274 12.884 4.499 4.776 1.778 O40 PSR 18 PSR N41 N41 N 0 1 N N N 19.856 -5.948 13.188 6.780 5.211 1.849 N41 PSR 19 PSR C42 C42 C 0 1 N N N 19.422 -5.472 11.810 6.944 5.100 3.280 C42 PSR 20 PSR C43 C43 C 0 1 N N N 17.908 -5.337 11.804 7.277 3.685 3.733 C43 PSR 21 PSR S1 S1 S 0 1 N N N 17.631 -4.747 10.202 8.802 3.058 2.964 S1 PSR 22 PSR C1 C1 C 0 1 N N N 18.273 -3.125 9.745 8.831 1.421 3.625 C1 PSR 23 PSR O1 O1 O 0 1 N N N 19.473 -2.903 9.959 7.971 0.992 4.383 O1 PSR 24 PSR C2 C2 C 0 1 N N N 17.404 -2.173 8.947 10.028 0.620 3.151 C2 PSR 25 PSR C3 C3 C 0 1 N N N 16.968 -0.996 9.890 10.050 -0.785 3.750 C3 PSR 26 PSR C4 C4 C 0 1 N N N 16.108 -0.019 9.046 11.235 -1.589 3.242 C4 PSR 27 PSR H231 1H23 H 0 0 N N N 26.242 -10.782 6.688 9.474 -0.188 -1.472 H231 PSR 28 PSR H261 1H26 H 0 0 N N N 23.040 -12.268 8.009 7.994 -2.682 -2.444 H261 PSR 29 PSR H281 1H28 H 0 0 N N N 24.772 -10.990 9.243 6.211 0.839 -1.157 H281 PSR 30 PSR H282 2H28 H 0 0 N N N 23.011 -11.279 9.269 5.367 -0.603 -1.756 H282 PSR 31 PSR H301 1H30 H 0 0 N N N 24.488 -12.460 11.274 2.538 -0.522 0.723 H301 PSR 32 PSR H302 2H30 H 0 0 N N N 23.689 -11.675 12.746 4.027 -1.436 0.977 H302 PSR 33 PSR H303 3H30 H 0 0 N N N 22.804 -12.343 11.265 3.259 -1.434 -0.613 H303 PSR 34 PSR H311 1H31 H 0 0 N N N 25.394 -8.806 10.958 5.163 0.523 1.880 H311 PSR 35 PSR H312 2H31 H 0 0 N N N 25.154 -9.674 12.573 3.779 1.592 1.644 H312 PSR 36 PSR H313 3H31 H 0 0 N N N 26.020 -10.368 11.094 5.362 2.017 0.967 H313 PSR 37 PSR H321 1H32 H 0 0 N N N 21.856 -9.595 10.603 2.499 1.595 -0.562 H321 PSR 38 PSR H331 1H33 H 0 0 N N N 22.363 -7.446 11.584 3.634 0.957 -2.963 H331 PSR 39 PSR H361 1H36 H 0 0 N N N 22.553 -7.952 13.166 3.210 3.591 0.048 H361 PSR 40 PSR H371 1H37 H 0 0 N N N 22.070 -8.538 15.768 4.472 5.162 -2.085 H371 PSR 41 PSR H372 2H37 H 0 0 N N N 20.915 -9.632 15.260 3.622 5.773 -0.666 H372 PSR 42 PSR H381 1H38 H 0 0 N N N 20.694 -6.555 15.279 6.077 6.217 -0.487 H381 PSR 43 PSR H382 2H38 H 0 0 N N N 19.459 -7.674 15.601 6.413 4.490 -0.663 H382 PSR 44 PSR H411 1H41 H 0 0 N N N 20.226 -5.354 13.930 7.596 5.426 1.282 H411 PSR 45 PSR H421 1H42 H 0 0 N N N 19.797 -6.130 10.992 7.765 5.771 3.553 H421 PSR 46 PSR H422 2H42 H 0 0 N N N 19.937 -4.533 11.499 6.032 5.477 3.755 H422 PSR 47 PSR H431 1H43 H 0 0 N N N 17.480 -4.714 12.624 7.393 3.640 4.820 H431 PSR 48 PSR H432 2H43 H 0 0 N N N 17.345 -6.259 12.078 6.463 3.010 3.451 H432 PSR 49 PSR HC21 1HC2 H 0 0 N N N 16.536 -2.683 8.468 9.990 0.551 2.057 HC21 PSR 50 PSR HC22 2HC2 H 0 0 N N N 17.902 -1.815 8.016 10.942 1.154 3.438 HC22 PSR 51 PSR HC31 1HC3 H 0 0 N N N 17.831 -0.496 10.390 10.096 -0.724 4.844 HC31 PSR 52 PSR HC32 2HC3 H 0 0 N N N 16.449 -1.347 10.813 9.121 -1.312 3.501 HC32 PSR 53 PSR HC41 1HC4 H 0 0 N N N 15.246 -0.519 8.546 11.229 -2.591 3.682 HC41 PSR 54 PSR HC42 2HC4 H 0 0 N N N 15.798 0.817 9.716 11.198 -1.697 2.153 HC42 PSR 55 PSR HC43 3HC4 H 0 0 N N N 16.627 0.332 8.124 12.180 -1.106 3.509 HC43 PSR 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 PSR O23 P24 SING N N 1 PSR O23 H231 SING N N 2 PSR P24 O25 DOUB N N 3 PSR P24 O26 SING N N 4 PSR P24 O27 SING N N 5 PSR O26 H261 SING N N 6 PSR O27 C28 SING N N 7 PSR C28 C29 SING N N 8 PSR C28 H281 SING N N 9 PSR C28 H282 SING N N 10 PSR C29 C30 SING N N 11 PSR C29 C31 SING N N 12 PSR C29 C32 SING N N 13 PSR C30 H301 SING N N 14 PSR C30 H302 SING N N 15 PSR C30 H303 SING N N 16 PSR C31 H311 SING N N 17 PSR C31 H312 SING N N 18 PSR C31 H313 SING N N 19 PSR C32 O33 SING N N 20 PSR C32 C34 SING N N 21 PSR C32 H321 SING N N 22 PSR O33 H331 SING N N 23 PSR C34 O35 DOUB N N 24 PSR C34 N36 SING N N 25 PSR N36 C37 SING N N 26 PSR N36 H361 SING N N 27 PSR C37 C38 SING N N 28 PSR C37 H371 SING N N 29 PSR C37 H372 SING N N 30 PSR C38 C39 SING N N 31 PSR C38 H381 SING N N 32 PSR C38 H382 SING N N 33 PSR C39 O40 DOUB N N 34 PSR C39 N41 SING N N 35 PSR N41 C42 SING N N 36 PSR N41 H411 SING N N 37 PSR C42 C43 SING N N 38 PSR C42 H421 SING N N 39 PSR C42 H422 SING N N 40 PSR C43 S1 SING N N 41 PSR C43 H431 SING N N 42 PSR C43 H432 SING N N 43 PSR S1 C1 SING N N 44 PSR C1 O1 DOUB N N 45 PSR C1 C2 SING N N 46 PSR C2 C3 SING N N 47 PSR C2 HC21 SING N N 48 PSR C2 HC22 SING N N 49 PSR C3 C4 SING N N 50 PSR C3 HC31 SING N N 51 PSR C3 HC32 SING N N 52 PSR C4 HC41 SING N N 53 PSR C4 HC42 SING N N 54 PSR C4 HC43 SING N N 55 # 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 PSR SMILES ACDLabs 10.04 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCC" PSR SMILES_CANONICAL CACTVS 3.341 "CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O" PSR SMILES CACTVS 3.341 "CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" PSR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O" PSR SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" PSR InChI InChI 1.03 "InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m1/s1" PSR InChIKey InChI 1.03 PZIQDUSGQUZEBS-CYBMUJFWSA-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 PSR "SYSTEMATIC NAME" ACDLabs 10.04 "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] butanethioate" PSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] butanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PSR "Create component" 2002-02-26 RCSB PSR "Modify descriptor" 2011-06-04 RCSB #