data_SXH # _chem_comp.id SXH _chem_comp.name "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H33 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 456.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SXH _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 2KGA _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 SXH O25 O25 O 0 1 N N N -6.595 11.737 0.641 -5.336 -2.974 -1.195 O25 SXH 1 SXH P24 P24 P 0 1 N N N -6.507 13.251 0.370 -6.648 -2.514 -0.384 P24 SXH 2 SXH O26 O26 O 0 1 N N N -6.589 13.490 -1.174 -7.689 -2.072 -1.338 O26 SXH 3 SXH O23 O23 O 0 1 N N N -7.508 13.989 1.287 -7.205 -3.752 0.482 O23 SXH 4 SXH O27 O27 O 0 1 N N N -5.087 13.672 0.813 -6.271 -1.297 0.601 O27 SXH 5 SXH C28 C28 C 0 1 N N N -4.690 13.498 2.225 -5.847 -0.017 0.128 C28 SXH 6 SXH C29 C29 C 0 1 N N N -3.307 14.122 2.490 -5.571 0.901 1.321 C29 SXH 7 SXH C30 C30 C 0 1 N N N -2.890 13.661 3.871 -6.848 1.060 2.148 C30 SXH 8 SXH C31 C31 C 0 1 N N N -2.298 13.614 1.453 -4.472 0.289 2.192 C31 SXH 9 SXH C32 C32 C 0 1 N N S -3.400 15.722 2.416 -5.117 2.271 0.815 C32 SXH 10 SXH O33 O33 O 0 1 N N N -3.982 16.133 1.176 -6.190 2.898 0.110 O33 SXH 11 SXH C34 C34 C 0 1 N N N -2.038 16.387 2.468 -3.939 2.101 -0.110 C34 SXH 12 SXH O35 O35 O 0 1 N N N -1.563 16.859 1.428 -4.076 2.270 -1.303 O35 SXH 13 SXH N36 N36 N 0 1 N N N -1.432 16.456 3.622 -2.734 1.760 0.389 N36 SXH 14 SXH C37 C37 C 0 1 N N N -0.122 17.091 3.811 -1.566 1.704 -0.493 C37 SXH 15 SXH C38 C38 C 0 1 N N N 0.386 17.040 5.258 -0.334 1.295 0.318 C38 SXH 16 SXH C39 C39 C 0 1 N N N 0.894 15.681 5.746 0.868 1.237 -0.589 C39 SXH 17 SXH O40 O40 O 0 1 N N N 1.209 15.501 6.939 0.751 1.497 -1.768 O40 SXH 18 SXH N41 N41 N 0 1 N N N 0.976 14.745 4.835 2.072 0.897 -0.091 N41 SXH 19 SXH C42 C42 C 0 1 N N N 1.448 13.393 5.100 3.241 0.840 -0.972 C42 SXH 20 SXH C43 C43 C 0 1 N N N 1.065 12.405 4.021 4.472 0.432 -0.162 C43 SXH 21 SXH S1 S1 S 0 1 N N N 1.394 13.063 2.452 5.916 0.362 -1.251 S1 SXH 22 SXH C1 C1 C 0 1 N N N 1.424 11.551 1.575 7.117 -0.104 -0.124 C1 SXH 23 SXH O1 O1 O 0 1 N N N 1.440 10.430 2.122 6.822 -0.279 1.040 O1 SXH 24 SXH C2 C2 C 0 1 N N N 1.503 11.685 0.062 8.542 -0.297 -0.577 C2 SXH 25 SXH C3 C3 C 0 1 N N N 0.140 11.818 -0.610 9.405 -0.709 0.617 C3 SXH 26 SXH C4 C4 C 0 1 N N N -0.725 10.576 -0.369 10.851 -0.906 0.157 C4 SXH 27 SXH C5 C5 C 0 1 N N N -2.052 10.643 -1.117 11.714 -1.318 1.351 C5 SXH 28 SXH C6 C6 C 0 1 N N N -1.814 10.615 -2.614 13.160 -1.514 0.891 C6 SXH 29 SXH H28 H28 H 0 1 N N N -4.638 12.422 2.445 -4.937 -0.131 -0.461 H28 SXH 30 SXH H28A H28A H 0 0 N N N -5.434 13.990 2.869 -6.630 0.419 -0.492 H28A SXH 31 SXH H30 H30 H 0 1 N N N -3.653 13.963 4.604 -6.639 1.671 3.026 H30 SXH 32 SXH H30A H30A H 0 0 N N N -1.926 14.120 4.135 -7.615 1.544 1.543 H30A SXH 33 SXH H30B H30B H 0 0 N N N -2.789 12.566 3.878 -7.201 0.078 2.465 H30B SXH 34 SXH H31 H31 H 0 1 N N N -1.478 14.340 1.354 -3.605 0.057 1.573 H31 SXH 35 SXH H31A H31A H 0 0 N N N -1.893 12.645 1.780 -4.186 0.998 2.968 H31A SXH 36 SXH H31B H31B H 0 0 N N N -2.800 13.492 0.482 -4.843 -0.626 2.655 H31B SXH 37 SXH H32 H32 H 0 1 N N N -4.006 16.021 3.284 -4.826 2.893 1.662 H32 SXH 38 SXH HO33 HO33 H 0 0 N N N -4.922 16.224 1.282 -6.500 2.399 -0.658 HO33 SXH 39 SXH HN36 HN36 H 0 0 N N N -1.884 16.055 4.419 -2.641 1.552 1.332 HN36 SXH 40 SXH H37 H37 H 0 1 N N N 0.606 16.567 3.175 -1.741 0.972 -1.282 H37 SXH 41 SXH H37A H37A H 0 0 N N N -0.236 18.152 3.545 -1.399 2.685 -0.938 H37A SXH 42 SXH H38 H38 H 0 1 N N N 1.223 17.750 5.336 -0.160 2.027 1.107 H38 SXH 43 SXH H38A H38A H 0 0 N N N -0.483 17.279 5.889 -0.501 0.314 0.763 H38A SXH 44 SXH HN41 HN41 H 0 0 N N N 0.698 14.972 3.902 2.166 0.689 0.852 HN41 SXH 45 SXH H42 H42 H 0 1 N N N 2.546 13.419 5.169 3.066 0.109 -1.761 H42 SXH 46 SXH H42A H42A H 0 0 N N N 0.976 13.058 6.035 3.408 1.821 -1.417 H42A SXH 47 SXH H43 H43 H 0 1 N N N 1.648 11.482 4.154 4.647 1.163 0.627 H43 SXH 48 SXH H43A H43A H 0 0 N N N -0.011 12.191 4.099 4.306 -0.549 0.283 H43A SXH 49 SXH H2 H2 H 0 1 N N N 2.089 12.586 -0.172 8.578 -1.077 -1.338 H2 SXH 50 SXH H2A H2A H 0 1 N N N 1.967 10.765 -0.322 8.920 0.636 -0.994 H2A SXH 51 SXH H3 H3 H 0 1 N N N -0.376 12.696 -0.195 9.368 0.070 1.378 H3 SXH 52 SXH H3A H3A H 0 1 N N N 0.296 11.928 -1.693 9.026 -1.643 1.034 H3A SXH 53 SXH H4 H4 H 0 1 N N N -0.945 10.520 0.707 10.887 -1.685 -0.604 H4 SXH 54 SXH H4A H4A H 0 1 N N N -0.172 9.691 -0.716 11.229 0.027 -0.260 H4A SXH 55 SXH H5 H5 H 0 1 N N N -2.671 9.779 -0.833 11.678 -0.538 2.112 H5 SXH 56 SXH H5A H5A H 0 1 N N N -2.565 11.580 -0.853 11.336 -2.251 1.768 H5A SXH 57 SXH H6 H6 H 0 1 N N N -1.247 9.710 -2.878 13.197 -2.293 0.130 H6 SXH 58 SXH H6A H6A H 0 1 N N N -1.242 11.506 -2.911 13.539 -0.581 0.474 H6A SXH 59 SXH H6B H6B H 0 1 N N N -2.780 10.608 -3.139 13.776 -1.808 1.742 H6B SXH 60 SXH HO25 HO25 H 0 0 N N N -6.613 11.268 -0.185 -4.611 -3.277 -0.632 HO25 SXH 61 SXH HO23 HO23 H 0 0 N N N -7.109 14.140 2.136 -7.452 -4.523 -0.047 HO23 SXH 62 # 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 SXH P24 O25 SING N N 1 SXH O25 HO25 SING N N 2 SXH O26 P24 DOUB N N 3 SXH P24 O27 SING N N 4 SXH P24 O23 SING N N 5 SXH O23 HO23 SING N N 6 SXH O27 C28 SING N N 7 SXH C28 H28A SING N N 8 SXH C28 C29 SING N N 9 SXH C28 H28 SING N N 10 SXH C31 C29 SING N N 11 SXH C32 C29 SING N N 12 SXH C29 C30 SING N N 13 SXH C30 H30B SING N N 14 SXH C30 H30A SING N N 15 SXH C30 H30 SING N N 16 SXH H31B C31 SING N N 17 SXH C31 H31 SING N N 18 SXH C31 H31A SING N N 19 SXH O33 C32 SING N N 20 SXH C32 C34 SING N N 21 SXH C32 H32 SING N N 22 SXH HO33 O33 SING N N 23 SXH O35 C34 DOUB N N 24 SXH C34 N36 SING N N 25 SXH N36 C37 SING N N 26 SXH N36 HN36 SING N N 27 SXH H37 C37 SING N N 28 SXH H37A C37 SING N N 29 SXH C37 C38 SING N N 30 SXH C38 H38 SING N N 31 SXH C38 C39 SING N N 32 SXH C38 H38A SING N N 33 SXH N41 C39 SING N N 34 SXH C39 O40 DOUB N N 35 SXH HN41 N41 SING N N 36 SXH N41 C42 SING N N 37 SXH C43 C42 SING N N 38 SXH C42 H42 SING N N 39 SXH C42 H42A SING N N 40 SXH S1 C43 SING N N 41 SXH C43 H43 SING N N 42 SXH C43 H43A SING N N 43 SXH C1 S1 SING N N 44 SXH C2 C1 SING N N 45 SXH C1 O1 DOUB N N 46 SXH C3 C2 SING N N 47 SXH H2 C2 SING N N 48 SXH H2A C2 SING N N 49 SXH H3 C3 SING N N 50 SXH C3 C4 SING N N 51 SXH C3 H3A SING N N 52 SXH C5 C4 SING N N 53 SXH H4A C4 SING N N 54 SXH C4 H4 SING N N 55 SXH C6 C5 SING N N 56 SXH C5 H5 SING N N 57 SXH C5 H5A SING N N 58 SXH H6B C6 SING N N 59 SXH H6A C6 SING N N 60 SXH H6 C6 SING N N 61 # 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 SXH SMILES ACDLabs 10.04 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCC" SXH SMILES_CANONICAL CACTVS 3.341 "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O" SXH SMILES CACTVS 3.341 "CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" SXH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O" SXH SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" SXH InChI InChI 1.03 "InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1" SXH InChIKey InChI 1.03 KGMBPSVUBJAAEN-OAHLLOKOSA-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 SXH "SYSTEMATIC NAME" ACDLabs 10.04 "S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate" SXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] hexanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SXH "Create component" 2009-04-01 RCSB SXH "Modify descriptor" 2011-06-04 RCSB #