data_SXO # _chem_comp.id SXO _chem_comp.name "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H37 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 2009-04-01 _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 484.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SXO _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 2KGC _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 SXO O25 O25 O 0 1 N N N 7.526 -11.031 3.125 8.824 2.154 -1.266 O25 SXO 1 SXO P24 P24 P 0 1 N N N 7.752 -12.570 2.951 7.486 2.591 -0.485 P24 SXO 2 SXO O26 O26 O 0 1 N N N 8.905 -12.998 3.893 7.741 3.985 0.278 O26 SXO 3 SXO O23 O23 O 0 1 N N N 7.862 -12.878 1.438 6.380 2.754 -1.455 O23 SXO 4 SXO O27 O27 O 0 1 N N N 6.423 -13.217 3.470 7.095 1.455 0.587 O27 SXO 5 SXO C28 C28 C 0 1 N N N 6.012 -12.956 4.850 6.708 0.132 0.213 C28 SXO 6 SXO C29 C29 C 0 1 N N N 4.637 -13.569 5.134 6.406 -0.686 1.471 C29 SXO 7 SXO C30 C30 C 0 1 N N N 4.179 -13.011 6.469 7.657 -0.750 2.350 C30 SXO 8 SXO C31 C31 C 0 1 N N N 3.653 -13.157 4.040 5.269 -0.022 2.251 C31 SXO 9 SXO C32 C32 C 0 1 N N S 4.734 -15.131 5.190 5.991 -2.103 1.071 C32 SXO 10 SXO O33 O33 O 0 1 N N N 5.370 -15.634 4.012 7.096 -2.766 0.453 O33 SXO 11 SXO C34 C34 C 0 1 N N N 3.343 -15.764 5.281 4.840 -2.034 0.100 C34 SXO 12 SXO O35 O35 O 0 1 N N N 2.835 -16.291 4.287 5.023 -2.271 -1.075 O35 SXO 13 SXO N36 N36 N 0 1 N N N 2.738 -15.729 6.459 3.608 -1.709 0.538 N36 SXO 14 SXO C37 C37 C 0 1 N N N 1.416 -16.296 6.695 2.470 -1.747 -0.383 C37 SXO 15 SXO C38 C38 C 0 1 N N N 0.756 -15.707 7.931 1.197 -1.337 0.361 C38 SXO 16 SXO C39 C39 C 0 1 N N N -0.657 -15.222 7.668 0.026 -1.377 -0.586 C39 SXO 17 SXO O40 O40 O 0 1 N N N -1.579 -15.456 8.452 0.193 -1.701 -1.743 O40 SXO 18 SXO N41 N41 N 0 1 N N N -0.794 -14.535 6.544 -1.206 -1.052 -0.148 N41 SXO 19 SXO C42 C42 C 0 1 N N N -2.048 -13.965 6.073 -2.345 -1.090 -1.070 C42 SXO 20 SXO C43 C43 C 0 1 N N N -1.804 -12.662 5.334 -3.617 -0.680 -0.325 C43 SXO 21 SXO S1 S1 S 0 1 N N N -0.670 -12.916 4.051 -5.024 -0.728 -1.463 S1 SXO 22 SXO C1 C1 C 0 1 N N N -0.334 -11.248 3.684 -6.279 -0.241 -0.406 C1 SXO 23 SXO O1 O1 O 0 1 N N N -0.907 -10.293 4.211 -6.030 0.013 0.755 O1 SXO 24 SXO C2 C2 C 0 1 N N N 0.779 -11.049 2.666 -7.692 -0.126 -0.915 C2 SXO 25 SXO C3 C3 C 0 1 N N N 0.385 -10.182 1.474 -8.610 0.323 0.223 C3 SXO 26 SXO C4 C4 C 0 1 N N N 0.205 -8.724 1.863 -10.045 0.439 -0.295 C4 SXO 27 SXO C5 C5 C 0 1 N N N 0.078 -7.835 0.635 -10.964 0.888 0.844 C5 SXO 28 SXO C6 C6 C 0 1 N N N -0.056 -6.371 1.023 -12.399 1.004 0.326 C6 SXO 29 SXO C7 C7 C 0 1 N N N -1.414 -6.068 1.639 -13.317 1.454 1.464 C7 SXO 30 SXO C8 C8 C 0 1 N N N -2.505 -6.148 0.595 -14.752 1.570 0.947 C8 SXO 31 SXO H28 H28 H 0 1 N N N 5.951 -11.868 5.001 5.817 0.177 -0.412 H28 SXO 32 SXO H28A H28A H 0 0 N N N 6.750 -13.400 5.534 7.518 -0.341 -0.342 H28A SXO 33 SXO H30 H30 H 0 1 N N N 4.068 -13.833 7.192 7.472 -1.409 3.198 H30 SXO 34 SXO H30A H30A H 0 0 N N N 3.212 -12.503 6.341 8.493 -1.135 1.765 H30A SXO 35 SXO H30B H30B H 0 0 N N N 4.925 -12.293 6.841 7.898 0.249 2.712 H30B SXO 36 SXO H31 H31 H 0 1 N N N 2.646 -13.058 4.471 4.969 -0.668 3.076 H31 SXO 37 SXO H31A H31A H 0 0 N N N 3.965 -12.193 3.611 5.609 0.936 2.644 H31A SXO 38 SXO H31B H31B H 0 0 N N N 3.641 -13.923 3.251 4.419 0.138 1.587 H31B SXO 39 SXO H32 H32 H 0 1 N N N 5.321 -15.390 6.083 5.685 -2.656 1.959 H32 SXO 40 SXO HO33 HO33 H 0 0 N N N 4.723 -15.746 3.325 7.422 -2.328 -0.345 HO33 SXO 41 SXO HN36 HN36 H 0 0 N N N 3.211 -15.292 7.224 3.475 -1.450 1.463 HN36 SXO 42 SXO H37 H37 H 0 1 N N N 0.781 -16.083 5.822 2.646 -1.057 -1.208 H37 SXO 43 SXO H37A H37A H 0 0 N N N 1.532 -17.378 6.854 2.352 -2.758 -0.774 H37A SXO 44 SXO H38 H38 H 0 1 N N N 1.353 -14.838 8.246 1.020 -2.028 1.186 H38 SXO 45 SXO H38A H38A H 0 0 N N N 0.717 -16.485 8.707 1.315 -0.327 0.752 H38A SXO 46 SXO HN41 HN41 H 0 0 N N N 0.020 -14.398 5.980 -1.340 -0.793 0.777 HN41 SXO 47 SXO H42 H42 H 0 1 N N N -2.533 -14.679 5.391 -2.168 -0.400 -1.895 H42 SXO 48 SXO H42A H42A H 0 0 N N N -2.692 -13.763 6.941 -2.462 -2.101 -1.460 H42A SXO 49 SXO H43 H43 H 0 1 N N N -1.397 -11.918 6.035 -3.794 -1.370 0.500 H43 SXO 50 SXO H43A H43A H 0 0 N N N -2.753 -12.298 4.914 -3.500 0.331 0.065 H43A SXO 51 SXO H2 H2 H 0 1 N N N 1.622 -10.561 3.176 -7.729 0.605 -1.723 H2 SXO 52 SXO H2A H2A H 0 1 N N N 1.031 -12.043 2.269 -8.023 -1.096 -1.288 H2A SXO 53 SXO H3 H3 H 0 1 N N N -0.576 -10.552 1.087 -8.573 -0.409 1.030 H3 SXO 54 SXO H3A H3A H 0 1 N N N 1.178 -10.247 0.715 -8.279 1.292 0.596 H3A SXO 55 SXO H4 H4 H 0 1 N N N -0.709 -8.628 2.468 -10.083 1.171 -1.102 H4 SXO 56 SXO H4A H4A H 0 1 N N N 1.089 -8.405 2.434 -10.377 -0.530 -0.668 H4A SXO 57 SXO H5 H5 H 0 1 N N N -0.825 -8.132 0.082 -10.926 0.157 1.651 H5 SXO 58 SXO H5A H5A H 0 1 N N N 0.977 -7.957 0.013 -10.632 1.857 1.216 H5A SXO 59 SXO H6 H6 H 0 1 N N N 0.726 -6.129 1.758 -12.436 1.736 -0.481 H6 SXO 60 SXO H6A H6A H 0 1 N N N 0.048 -5.765 0.111 -12.730 0.035 -0.047 H6A SXO 61 SXO H7 H7 H 0 1 N N N -1.621 -6.802 2.432 -13.280 0.722 2.272 H7 SXO 62 SXO H7A H7A H 0 1 N N N -1.395 -5.049 2.054 -12.986 2.423 1.837 H7A SXO 63 SXO H8 H8 H 0 1 N N N -2.445 -5.270 -0.066 -14.789 2.301 0.140 H8 SXO 64 SXO H8A H8A H 0 1 N N N -3.487 -6.167 1.091 -15.083 0.600 0.574 H8A SXO 65 SXO H8B H8B H 0 1 N N N -2.377 -7.064 0.000 -15.406 1.890 1.758 H8B SXO 66 SXO HO25 HO25 H 0 0 N N N 7.480 -10.820 4.050 9.592 2.028 -0.691 HO25 SXO 67 SXO HO26 HO26 H 0 0 N N N 9.708 -13.086 3.392 7.981 4.716 -0.308 HO26 SXO 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 SXO P24 O25 SING N N 1 SXO O25 HO25 SING N N 2 SXO O23 P24 DOUB N N 3 SXO P24 O27 SING N N 4 SXO P24 O26 SING N N 5 SXO O26 HO26 SING N N 6 SXO O27 C28 SING N N 7 SXO C28 H28A SING N N 8 SXO C28 C29 SING N N 9 SXO C28 H28 SING N N 10 SXO C31 C29 SING N N 11 SXO C29 C32 SING N N 12 SXO C29 C30 SING N N 13 SXO H30 C30 SING N N 14 SXO C30 H30B SING N N 15 SXO C30 H30A SING N N 16 SXO H31 C31 SING N N 17 SXO H31A C31 SING N N 18 SXO C31 H31B SING N N 19 SXO O33 C32 SING N N 20 SXO C32 C34 SING N N 21 SXO C32 H32 SING N N 22 SXO HO33 O33 SING N N 23 SXO O35 C34 DOUB N N 24 SXO C34 N36 SING N N 25 SXO N36 C37 SING N N 26 SXO N36 HN36 SING N N 27 SXO H37 C37 SING N N 28 SXO C37 H37A SING N N 29 SXO C37 C38 SING N N 30 SXO C39 C38 SING N N 31 SXO C38 H38A SING N N 32 SXO C38 H38 SING N N 33 SXO N41 C39 SING N N 34 SXO C39 O40 DOUB N N 35 SXO HN41 N41 SING N N 36 SXO C42 N41 SING N N 37 SXO C43 C42 SING N N 38 SXO H42 C42 SING N N 39 SXO C42 H42A SING N N 40 SXO S1 C43 SING N N 41 SXO H43A C43 SING N N 42 SXO C43 H43 SING N N 43 SXO C1 S1 SING N N 44 SXO C2 C1 SING N N 45 SXO C1 O1 DOUB N N 46 SXO C3 C2 SING N N 47 SXO H2 C2 SING N N 48 SXO C2 H2A SING N N 49 SXO H3A C3 SING N N 50 SXO H3 C3 SING N N 51 SXO C3 C4 SING N N 52 SXO C5 C4 SING N N 53 SXO C4 H4 SING N N 54 SXO C4 H4A SING N N 55 SXO H5A C5 SING N N 56 SXO H5 C5 SING N N 57 SXO C5 C6 SING N N 58 SXO H6 C6 SING N N 59 SXO C6 C7 SING N N 60 SXO C6 H6A SING N N 61 SXO C8 C7 SING N N 62 SXO C7 H7 SING N N 63 SXO C7 H7A SING N N 64 SXO H8A C8 SING N N 65 SXO H8 C8 SING N N 66 SXO C8 H8B SING N N 67 # 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 SXO SMILES ACDLabs 10.04 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC" SXO SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O" SXO SMILES CACTVS 3.341 "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" SXO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O" SXO SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" SXO InChI InChI 1.03 "InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1" SXO InChIKey InChI 1.03 JIQRMRIKUIPMRV-QGZVFWFLSA-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 SXO "SYSTEMATIC NAME" ACDLabs 10.04 "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate" SXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] octanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SXO "Create component" 2009-04-01 RCSB SXO "Modify descriptor" 2011-06-04 RCSB #