data_XLN # _chem_comp.id XLN _chem_comp.name "N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide" _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 2018-11-16 _chem_comp.pdbx_modified_date 2019-03-08 _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 XLN _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 6N3P _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 XLN CAA C1 C 0 1 N N N 19.706 -14.564 34.028 7.758 -2.995 -1.490 CAA XLN 1 XLN CAB C2 C 0 1 N N N 20.249 -13.659 32.954 8.267 -1.585 -1.799 CAB XLN 2 XLN CAC C3 C 0 1 N N N 20.835 -14.485 31.808 8.421 -0.802 -0.494 CAC XLN 3 XLN CAD C4 C 0 1 N N N 21.129 -13.673 30.564 8.922 0.587 -0.798 CAD XLN 4 XLN CAE C5 C 0 1 N N N 20.411 -13.792 29.442 8.274 1.631 -0.345 CAE XLN 5 XLN CAI C6 C 0 1 N N N 17.971 -14.718 26.937 4.322 0.572 0.556 CAI XLN 6 XLN CAJ C7 C 0 1 N N N 16.960 -15.815 26.763 3.189 0.054 -0.332 CAJ XLN 7 XLN CAL C8 C 0 1 N N N 17.608 -17.770 25.641 0.861 -0.624 -0.090 CAL XLN 8 XLN CAM C9 C 0 1 N N N 17.660 -19.242 25.792 -0.371 -0.850 0.748 CAM XLN 9 XLN CAN C10 C 0 1 N N N 17.402 -19.885 24.452 -1.504 -1.368 -0.139 CAN XLN 10 XLN CAQ C11 C 0 1 N N N 17.757 -22.185 24.614 -3.832 -2.046 0.103 CAQ XLN 11 XLN CAR C12 C 0 1 N N R 18.679 -23.101 25.321 -5.095 -2.163 0.916 CAR XLN 12 XLN CAS C13 C 0 1 N N N 17.959 -24.336 25.761 -5.691 -0.771 1.136 CAS XLN 13 XLN CAT C14 C 0 1 N N N 18.847 -25.321 26.461 -5.982 -0.121 -0.218 CAT XLN 14 XLN CAW C15 C 0 1 N N N 16.912 -23.850 26.697 -6.991 -0.892 1.933 CAW XLN 15 XLN CAX C16 C 0 1 N N N 17.308 -25.050 24.612 -4.695 0.094 1.912 CAX XLN 16 XLN CBD C17 C 0 1 N N N 19.186 -15.235 27.650 5.573 0.801 -0.296 CBD XLN 17 XLN NAK N1 N 0 1 N N N 17.575 -17.098 26.734 1.992 -0.166 0.483 NAK XLN 18 XLN NAP N2 N 0 1 N N N 18.227 -21.041 24.233 -2.701 -1.587 0.676 NAP XLN 19 XLN OAG O1 O 0 1 N N N 18.057 -13.988 29.469 7.350 0.402 1.654 OAG XLN 20 XLN OAH O2 O 0 1 N N N 19.217 -15.787 30.075 6.628 2.728 1.219 OAH XLN 21 XLN OAO O3 O 0 1 N N N 17.584 -17.236 24.592 0.835 -0.855 -1.280 OAO XLN 22 XLN OAU O4 O 0 1 N N N 16.626 -22.457 24.396 -3.833 -2.364 -1.068 OAU XLN 23 XLN OAV O5 O 0 1 N N N 19.643 -23.443 24.362 -6.037 -2.979 0.218 OAV XLN 24 XLN OAY O6 O 0 1 N N N 18.089 -26.466 26.796 -6.539 1.179 -0.013 OAY XLN 25 XLN OBA O7 O 0 1 N N N 19.544 -27.338 28.480 -8.501 1.727 -1.466 OBA XLN 26 XLN OBB O8 O 0 1 N N N 19.909 -27.824 26.051 -7.125 3.568 -0.475 OBB XLN 27 XLN PAZ P1 P 0 1 N N N 18.880 -27.756 27.181 -6.967 2.151 -1.223 PAZ XLN 28 XLN SAF S1 S 0 1 N N N 19.193 -14.726 29.188 6.916 1.415 0.757 SAF XLN 29 XLN H1 H1 H 0 1 N N N 19.289 -13.956 34.844 6.792 -2.931 -0.988 H1 XLN 30 XLN H2 H2 H 0 1 N N N 18.916 -15.202 33.605 7.648 -3.553 -2.420 H2 XLN 31 XLN H3 H3 H 0 1 N N N 20.517 -15.196 34.419 8.470 -3.505 -0.842 H3 XLN 32 XLN H4 H4 H 0 1 N N N 21.037 -13.021 33.381 9.232 -1.650 -2.300 H4 XLN 33 XLN H5 H5 H 0 1 N N N 19.436 -13.027 32.567 7.554 -1.075 -2.447 H5 XLN 34 XLN H6 H6 H 0 1 N N N 20.116 -15.275 31.546 7.456 -0.737 0.008 H6 XLN 35 XLN H7 H7 H 0 1 N N N 21.773 -14.943 32.154 9.134 -1.312 0.154 H7 XLN 36 XLN H8 H8 H 0 1 N N N 21.950 -12.971 30.584 9.816 0.720 -1.389 H8 XLN 37 XLN H9 H9 H 0 1 N N N 20.712 -13.166 28.615 8.572 2.624 -0.647 H9 XLN 38 XLN H10 H10 H 0 1 N N N 18.266 -14.337 25.948 4.021 1.512 1.018 H10 XLN 39 XLN H11 H11 H 0 1 N N N 17.524 -13.903 27.526 4.540 -0.162 1.332 H11 XLN 40 XLN H12 H12 H 0 1 N N N 16.421 -15.656 25.817 2.971 0.787 -1.108 H12 XLN 41 XLN H13 H13 H 0 1 N N N 16.248 -15.780 27.601 3.490 -0.886 -0.795 H13 XLN 42 XLN H14 H14 H 0 1 N N N 16.892 -19.566 26.510 -0.153 -1.584 1.524 H14 XLN 43 XLN H15 H15 H 0 1 N N N 18.654 -19.540 26.158 -0.672 0.090 1.211 H15 XLN 44 XLN H16 H16 H 0 1 N N N 17.608 -19.149 23.661 -1.722 -0.634 -0.915 H16 XLN 45 XLN H17 H17 H 0 1 N N N 16.346 -20.190 24.403 -1.202 -2.307 -0.602 H17 XLN 46 XLN H18 H18 H 0 1 N N N 19.131 -22.596 26.188 -4.866 -2.616 1.880 H18 XLN 47 XLN H19 H19 H 0 1 N N N 19.675 -25.608 25.796 -5.056 -0.034 -0.786 H19 XLN 48 XLN H20 H20 H 0 1 N N N 19.253 -24.866 27.377 -6.692 -0.736 -0.772 H20 XLN 49 XLN H21 H21 H 0 1 N N N 17.387 -23.326 27.540 -6.773 -1.285 2.926 H21 XLN 50 XLN H22 H22 H 0 1 N N N 16.240 -23.158 26.168 -7.454 0.090 2.025 H22 XLN 51 XLN H23 H23 H 0 1 N N N 16.334 -24.705 27.076 -7.672 -1.569 1.417 H23 XLN 52 XLN H24 H24 H 0 1 N N N 16.793 -25.948 24.983 -3.812 0.271 1.299 H24 XLN 53 XLN H25 H25 H 0 1 N N N 16.579 -24.382 24.131 -5.160 1.047 2.164 H25 XLN 54 XLN H26 H26 H 0 1 N N N 18.075 -25.343 23.880 -4.404 -0.421 2.828 H26 XLN 55 XLN H27 H27 H 0 1 N N N 19.177 -16.335 27.632 5.874 -0.139 -0.758 H27 XLN 56 XLN H28 H28 H 0 1 N N N 20.089 -14.867 27.142 5.355 1.535 -1.072 H28 XLN 57 XLN H29 H29 H 0 1 N N N 17.982 -17.476 27.566 2.012 0.019 1.435 H29 XLN 58 XLN H30 H30 H 0 1 N N N 19.127 -20.965 23.804 -2.681 -1.403 1.628 H30 XLN 59 XLN H31 H31 H 0 1 N N N 20.277 -24.036 24.747 -6.288 -2.636 -0.650 H31 XLN 60 XLN H32 H32 H 0 1 N N N 18.893 -27.300 29.171 -8.937 2.218 -2.176 H32 XLN 61 XLN H33 H33 H 0 1 N N N 20.465 -28.585 26.174 -7.385 4.294 -1.059 H33 XLN 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 XLN NAP CAN SING N N 1 XLN NAP CAQ SING N N 2 XLN OAV CAR SING N N 3 XLN OAU CAQ DOUB N N 4 XLN CAN CAM SING N N 5 XLN OAO CAL DOUB N N 6 XLN CAX CAS SING N N 7 XLN CAQ CAR SING N N 8 XLN CAR CAS SING N N 9 XLN CAL CAM SING N N 10 XLN CAL NAK SING N N 11 XLN CAS CAT SING N N 12 XLN CAS CAW SING N N 13 XLN OBB PAZ SING N N 14 XLN CAT OAY SING N N 15 XLN NAK CAJ SING N N 16 XLN CAJ CAI SING N N 17 XLN OAY PAZ SING N N 18 XLN CAI CBD SING N N 19 XLN PAZ OBA SING N N 20 XLN CBD SAF SING N N 21 XLN SAF CAE SING N N 22 XLN SAF OAG DOUB N N 23 XLN SAF OAH DOUB N N 24 XLN CAE CAD DOUB N Z 25 XLN CAD CAC SING N N 26 XLN CAC CAB SING N N 27 XLN CAB CAA SING N N 28 XLN CAA H1 SING N N 29 XLN CAA H2 SING N N 30 XLN CAA H3 SING N N 31 XLN CAB H4 SING N N 32 XLN CAB H5 SING N N 33 XLN CAC H6 SING N N 34 XLN CAC H7 SING N N 35 XLN CAD H8 SING N N 36 XLN CAE H9 SING N N 37 XLN CAI H10 SING N N 38 XLN CAI H11 SING N N 39 XLN CAJ H12 SING N N 40 XLN CAJ H13 SING N N 41 XLN CAM H14 SING N N 42 XLN CAM H15 SING N N 43 XLN CAN H16 SING N N 44 XLN CAN H17 SING N N 45 XLN CAR H18 SING N N 46 XLN CAT H19 SING N N 47 XLN CAT H20 SING N N 48 XLN CAW H21 SING N N 49 XLN CAW H22 SING N N 50 XLN CAW H23 SING N N 51 XLN CAX H24 SING N N 52 XLN CAX H25 SING N N 53 XLN CAX H26 SING N N 54 XLN CBD H27 SING N N 55 XLN CBD H28 SING N N 56 XLN NAK H29 SING N N 57 XLN NAP H30 SING N N 58 XLN OAV H31 SING N N 59 XLN OBA H32 SING N N 60 XLN OBB H33 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 XLN SMILES ACDLabs 12.01 "CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O" XLN InChI InChI 1.03 "InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1" XLN InChIKey InChI 1.03 FSMMECVJUFTNBW-FTXNUJCXSA-N XLN SMILES_CANONICAL CACTVS 3.385 "CCC\C=C/[S](=O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O" XLN SMILES CACTVS 3.385 "CCCC=C[S](=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O" XLN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC/C=C\S(=O)(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(O)O)O" XLN SMILES "OpenEye OEToolkits" 2.0.6 "CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)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 XLN "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide" XLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[3-[(~{Z})-pent-1-enyl]sulfonylpropylamino]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 XLN "Create component" 2018-11-16 RCSB XLN "Other modification" 2018-12-13 RCSB XLN "Initial release" 2019-03-13 RCSB ##