data_SXR # _chem_comp.id SXR _chem_comp.name "N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H35 N2 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-16 _chem_comp.pdbx_modified_date 2015-10-16 _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 502.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SXR _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 2MVV _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 SXR P24 P24 P 0 1 N N N 7.011 11.798 -3.966 8.692 2.838 -0.706 P24 SXR 1 SXR O26 O26 O 0 1 N N N 7.721 10.549 -4.586 7.227 3.490 -0.861 O26 SXR 2 SXR O23 O23 O 0 1 N N N 7.942 12.960 -3.586 9.442 3.919 0.223 O23 SXR 3 SXR O27 O27 O 0 1 N N N 5.954 12.384 -4.966 8.416 1.639 0.332 O27 SXR 4 SXR C28 C28 C 0 1 N N N 4.960 11.551 -5.721 8.047 0.321 -0.081 C28 SXR 5 SXR C29 C29 C 0 1 N N N 4.003 12.483 -6.471 7.863 -0.567 1.151 C29 SXR 6 SXR C30 C30 C 0 1 N N N 3.088 13.097 -5.426 9.175 -0.627 1.936 C30 SXR 7 SXR C31 C31 C 0 1 N N N 4.810 13.582 -7.152 6.763 0.016 2.040 C31 SXR 8 SXR C32 C32 C 0 1 N N S 3.153 11.685 -7.562 7.468 -1.977 0.709 C32 SXR 9 SXR O33 O33 O 0 1 N N N 4.008 11.203 -8.601 8.549 -2.570 -0.014 O33 SXR 10 SXR C34 C34 C 0 1 N N N 2.139 12.616 -8.235 6.252 -1.903 -0.178 C34 SXR 11 SXR O35 O35 O 0 1 N N N 0.999 12.782 -7.786 6.357 -2.107 -1.369 O35 SXR 12 SXR N36 N36 N 0 1 N N N 2.579 13.242 -9.307 5.048 -1.610 0.352 N36 SXR 13 SXR C37 C37 C 0 1 N N N 1.793 14.202 -10.086 3.849 -1.649 -0.488 C37 SXR 14 SXR C38 C38 C 0 1 N N N 2.373 15.621 -9.969 2.625 -1.278 0.352 C38 SXR 15 SXR C39 C39 C 0 1 N N N 2.437 16.149 -8.520 1.391 -1.318 -0.512 C39 SXR 16 SXR O40 O40 O 0 1 N N N 3.298 16.968 -8.170 1.482 -1.613 -1.685 O40 SXR 17 SXR N41 N41 N 0 1 N N N 1.548 15.622 -7.684 0.187 -1.025 0.018 N41 SXR 18 SXR C42 C42 C 0 1 N N N 1.444 15.926 -6.264 -1.012 -1.064 -0.823 C42 SXR 19 SXR C43 C43 C 0 1 N N N -0.005 15.951 -5.798 -2.236 -0.693 0.018 C43 SXR 20 SXR S1 S1 S 0 1 N N N -0.109 16.406 -4.134 -3.721 -0.741 -1.023 S1 SXR 21 SXR C11 C11 C 0 1 Y N N 0.040 8.196 -1.008 -12.054 -0.447 0.613 C11 SXR 22 SXR C10 C10 C 0 1 Y N N -0.591 6.947 -0.947 -13.363 -0.374 0.173 C10 SXR 23 SXR C9 C9 C 0 1 Y N N -1.447 6.548 -1.975 -13.859 0.816 -0.325 C9 SXR 24 SXR C8 C8 C 0 1 Y N N -1.677 7.392 -3.064 -13.047 1.934 -0.383 C8 SXR 25 SXR C7 C7 C 0 1 Y N N -1.049 8.640 -3.122 -11.738 1.861 0.057 C7 SXR 26 SXR C6 C6 C 0 1 Y N N -0.180 9.059 -2.093 -11.242 0.670 0.556 C6 SXR 27 SXR C5 C5 C 0 1 N N N 0.500 10.397 -2.149 -9.816 0.591 1.036 C5 SXR 28 SXR C4 C4 C 0 1 N N N -0.395 11.524 -2.638 -8.908 0.186 -0.127 C4 SXR 29 SXR C3 C3 C 0 1 N N N -0.058 12.890 -2.056 -7.482 0.107 0.354 C3 SXR 30 SXR O3 O3 O 0 1 N N N 0.616 12.983 -1.019 -7.219 0.349 1.508 O3 SXR 31 SXR C2 C2 C 0 1 N N N -0.554 14.142 -2.750 -6.384 -0.275 -0.605 C2 SXR 32 SXR C1 C1 C 0 1 N N N 0.535 14.997 -3.359 -5.043 -0.281 0.132 C1 SXR 33 SXR H1 H1 H 0 1 N N N 7.073 9.884 -4.789 6.620 2.967 -1.401 H1 SXR 34 SXR H2 H2 H 0 1 N N N 7.429 13.671 -3.220 9.692 4.730 -0.241 H2 SXR 35 SXR H28A H28A H 0 0 N N N 5.488 10.907 -6.440 7.113 0.365 -0.641 H28A SXR 36 SXR H28B H28B H 0 0 N N N 4.391 10.926 -5.017 8.831 -0.094 -0.715 H28B SXR 37 SXR H30A H30A H 0 0 N N N 2.377 13.779 -5.916 9.484 0.382 2.207 H30A SXR 38 SXR H30B H30B H 0 0 N N N 2.534 12.299 -4.909 9.030 -1.217 2.841 H30B SXR 39 SXR H30C H30C H 0 0 N N N 3.690 13.658 -4.696 9.946 -1.090 1.321 H30C SXR 40 SXR H31A H31A H 0 0 N N N 4.129 14.256 -7.693 5.864 0.178 1.446 H31A SXR 41 SXR H31B H31B H 0 0 N N N 5.365 14.153 -6.393 6.543 -0.680 2.849 H31B SXR 42 SXR H31C H31C H 0 0 N N N 5.519 13.130 -7.861 7.098 0.965 2.458 H31C SXR 43 SXR H32A H32A H 0 0 N N N 2.625 10.858 -7.066 7.242 -2.583 1.586 H32A SXR 44 SXR H33A H33A H 0 0 N N N 3.491 10.731 -9.243 8.805 -2.083 -0.809 H33A SXR 45 SXR H36A H36A H 0 0 N N N 3.512 13.049 -9.610 4.976 -1.374 1.290 H36A SXR 46 SXR H37A H37A H 0 0 N N N 1.800 13.898 -11.143 3.956 -0.937 -1.307 H37A SXR 47 SXR H37B H37B H 0 0 N N N 0.758 14.205 -9.712 3.721 -2.653 -0.894 H37B SXR 48 SXR H38A H38A H 0 0 N N N 3.393 15.614 -10.381 2.518 -1.990 1.171 H38A SXR 49 SXR H38B H38B H 0 0 N N N 1.743 16.303 -10.559 2.753 -0.275 0.757 H38B SXR 50 SXR H41A H41A H 0 0 N N N 0.897 14.963 -8.061 0.115 -0.789 0.956 H41A SXR 51 SXR H42A H42A H 0 0 N N N 1.988 15.158 -5.694 -0.905 -0.352 -1.641 H42A SXR 52 SXR H42B H42B H 0 0 N N N 1.896 16.911 -6.076 -1.140 -2.067 -1.228 H42B SXR 53 SXR H43A H43A H 0 0 N N N -0.566 16.676 -6.406 -2.343 -1.405 0.837 H43A SXR 54 SXR H43B H43B H 0 0 N N N -0.442 14.950 -5.926 -2.108 0.311 0.423 H43B SXR 55 SXR H11A H11A H 0 0 N N N 0.703 8.498 -0.211 -11.668 -1.375 1.007 H11A SXR 56 SXR H10A H10A H 0 0 N N N -0.415 6.293 -0.105 -13.997 -1.247 0.218 H10A SXR 57 SXR H9A H9A H 0 1 N N N -1.933 5.584 -1.928 -14.881 0.873 -0.670 H9A SXR 58 SXR H8A H8A H 0 1 N N N -2.338 7.081 -3.859 -13.434 2.863 -0.772 H8A SXR 59 SXR H7A H7A H 0 1 N N N -1.231 9.291 -3.964 -11.104 2.733 0.012 H7A SXR 60 SXR H5A H5A H 0 1 N N N 0.852 10.649 -1.138 -9.506 1.564 1.417 H5A SXR 61 SXR H5B H5B H 0 1 N N N 1.361 10.319 -2.829 -9.741 -0.151 1.831 H5B SXR 62 SXR H4A H4A H 0 1 N N N -0.306 11.584 -3.733 -9.217 -0.787 -0.508 H4A SXR 63 SXR H4B H4B H 0 1 N N N -1.433 11.281 -2.368 -8.983 0.928 -0.921 H4B SXR 64 SXR H2A H2A H 0 1 N N N -1.242 13.840 -3.553 -6.582 -1.269 -1.007 H2A SXR 65 SXR H2B H2B H 0 1 N N N -1.097 14.751 -2.012 -6.347 0.447 -1.421 H2B SXR 66 SXR H1A H1A H 0 1 N N N 1.082 14.400 -4.104 -5.080 -1.003 0.948 H1A SXR 67 SXR H1B H1B H 0 1 N N N 1.226 15.313 -2.564 -4.845 0.712 0.534 H1B SXR 68 # 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 SXR P24 O26 SING N N 1 SXR P24 O23 SING N N 2 SXR P24 O27 SING N N 3 SXR O27 C28 SING N N 4 SXR C28 C29 SING N N 5 SXR C29 C30 SING N N 6 SXR C29 C31 SING N N 7 SXR C29 C32 SING N N 8 SXR C32 O33 SING N N 9 SXR C32 C34 SING N N 10 SXR C34 O35 DOUB N N 11 SXR C34 N36 SING N N 12 SXR N36 C37 SING N N 13 SXR C37 C38 SING N N 14 SXR C38 C39 SING N N 15 SXR C39 O40 DOUB N N 16 SXR C39 N41 SING N N 17 SXR N41 C42 SING N N 18 SXR C42 C43 SING N N 19 SXR C43 S1 SING N N 20 SXR S1 C1 SING N N 21 SXR C11 C10 DOUB Y N 22 SXR C11 C6 SING Y N 23 SXR C10 C9 SING Y N 24 SXR C9 C8 DOUB Y N 25 SXR C8 C7 SING Y N 26 SXR C7 C6 DOUB Y N 27 SXR C6 C5 SING N N 28 SXR C5 C4 SING N N 29 SXR C4 C3 SING N N 30 SXR C3 O3 DOUB N N 31 SXR C3 C2 SING N N 32 SXR C2 C1 SING N N 33 SXR O26 H1 SING N N 34 SXR O23 H2 SING N N 35 SXR C28 H28A SING N N 36 SXR C28 H28B SING N N 37 SXR C30 H30A SING N N 38 SXR C30 H30B SING N N 39 SXR C30 H30C SING N N 40 SXR C31 H31A SING N N 41 SXR C31 H31B SING N N 42 SXR C31 H31C SING N N 43 SXR C32 H32A SING N N 44 SXR O33 H33A SING N N 45 SXR N36 H36A SING N N 46 SXR C37 H37A SING N N 47 SXR C37 H37B SING N N 48 SXR C38 H38A SING N N 49 SXR C38 H38B SING N N 50 SXR N41 H41A SING N N 51 SXR C42 H42A SING N N 52 SXR C42 H42B SING N N 53 SXR C43 H43A SING N N 54 SXR C43 H43B SING N N 55 SXR C11 H11A SING N N 56 SXR C10 H10A SING N N 57 SXR C9 H9A SING N N 58 SXR C8 H8A SING N N 59 SXR C7 H7A SING N N 60 SXR C5 H5A SING N N 61 SXR C5 H5B SING N N 62 SXR C4 H4A SING N N 63 SXR C4 H4B SING N N 64 SXR C2 H2A SING N N 65 SXR C2 H2B SING N N 66 SXR C1 H1A SING N N 67 SXR C1 H1B SING N N 68 # 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 SXR SMILES ACDLabs 12.01 "O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O" SXR InChI InChI 1.03 "InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1" SXR InChIKey InChI 1.03 FUUCQARVEOTYOO-HXUWFJFHSA-N SXR SMILES_CANONICAL CACTVS 3.385 "CC(C)(COP(O)O)[C@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1" SXR SMILES CACTVS 3.385 "CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1" SXR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O" SXR SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)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 SXR "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide" SXR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3S)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(3-oxidanylidene-5-phenyl-pentyl)sulfanylethylamino]propyl]amino]butyl] dihydrogen phosphite" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SXR "Create component" 2014-10-16 RCSB SXR "Initial release" 2015-10-21 RCSB #