data_9T0 # _chem_comp.id 9T0 _chem_comp.name "5-[(2R,3R)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanylidene-pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 Cl2 F3 N3 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-21 _chem_comp.pdbx_modified_date 2019-07-19 _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 702.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9T0 _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 6A9K _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 9T0 O10 O1 O 0 1 N N N 4.291 -15.718 -79.104 -2.957 -9.750 -0.366 O10 9T0 1 9T0 C25 C1 C 0 1 N N N 4.167 -16.193 -80.264 -2.343 -8.558 -0.425 C25 9T0 2 9T0 O11 O2 O 0 1 N N N 4.218 -15.528 -81.337 -1.137 -8.499 -0.441 O11 9T0 3 9T0 C24 C2 C 0 1 N N N 3.948 -17.697 -80.381 -3.160 -7.292 -0.470 C24 9T0 4 9T0 C23 C3 C 0 1 N N N 5.037 -18.468 -79.613 -2.224 -6.083 -0.533 C23 9T0 5 9T0 C22 C4 C 0 1 N N N 6.308 -18.727 -80.452 -3.053 -4.798 -0.578 C22 9T0 6 9T0 C21 C5 C 0 1 N N N 6.835 -17.422 -81.243 -2.131 -3.608 -0.640 C21 9T0 7 9T0 O9 O3 O 0 1 N N N 7.026 -17.510 -82.460 -0.934 -3.770 -0.647 O9 9T0 8 9T0 O5 O4 O 0 1 N N N 7.126 -16.229 -80.551 -2.640 -2.367 -0.688 O5 9T0 9 9T0 C12 C6 C 0 1 N N N 7.862 -16.627 -79.386 -1.693 -1.268 -0.746 C12 9T0 10 9T0 C11 C7 C 0 1 N N R 8.574 -15.334 -78.969 -2.454 0.059 -0.794 C11 9T0 11 9T0 N1 N1 N 0 1 N N N 7.562 -14.470 -78.415 -3.188 0.247 0.460 N1 9T0 12 9T0 C13 C8 C 0 1 N N N 7.242 -13.314 -78.867 -4.450 -0.212 0.576 C13 9T0 13 9T0 O6 O5 O 0 1 N N N 7.875 -12.707 -79.762 -4.947 -0.857 -0.323 O6 9T0 14 9T0 C14 C9 C 0 1 N N N 6.170 -12.621 -78.025 -5.245 0.078 1.824 C14 9T0 15 9T0 CL2 CL1 CL 0 0 N N N 7.049 -11.215 -77.083 -5.283 1.857 2.113 CL2 9T0 16 9T0 CL1 CL2 CL 0 0 N N N 4.928 -12.028 -79.027 -6.928 -0.535 1.620 CL1 9T0 17 9T0 C10 C10 C 0 1 N N R 9.452 -15.580 -77.853 -1.462 1.209 -0.981 C10 9T0 18 9T0 C15 C11 C 0 1 Y N N 10.203 -14.407 -77.394 -2.208 2.519 -0.993 C15 9T0 19 9T0 C16 C12 C 0 1 Y N N 9.857 -13.852 -76.123 -2.586 3.087 -2.195 C16 9T0 20 9T0 C17 C13 C 0 1 Y N N 10.535 -12.704 -75.614 -3.270 4.288 -2.206 C17 9T0 21 9T0 C18 C14 C 0 1 Y N N 11.449 -12.060 -76.419 -3.576 4.921 -1.015 C18 9T0 22 9T0 N2 N2 N 1 1 N N N 12.153 -10.903 -75.938 -4.307 6.207 -1.028 N2 9T0 23 9T0 O8 O6 O 0 1 N N N 12.859 -10.310 -76.651 -4.577 6.765 0.022 O8 9T0 24 9T0 O7 O7 O -1 1 N N N 11.897 -10.564 -74.719 -4.641 6.709 -2.086 O7 9T0 25 9T0 C19 C15 C 0 1 Y N N 11.795 -12.529 -77.692 -3.198 4.352 0.186 C19 9T0 26 9T0 C20 C16 C 0 1 Y N N 11.171 -13.764 -78.206 -2.518 3.148 0.198 C20 9T0 27 9T0 O4 O8 O 0 1 N N N 8.969 -16.444 -76.912 -0.521 1.207 0.095 O4 9T0 28 9T0 P93 P1 P 0 1 N N N 9.512 -17.898 -76.478 1.064 1.039 -0.127 P93 9T0 29 9T0 O2 O9 O 0 1 N N N 8.232 -18.588 -76.561 1.371 -0.425 -0.725 O2 9T0 30 9T0 O3 O10 O 0 1 N N N 10.523 -18.310 -77.411 1.541 2.069 -1.077 O3 9T0 31 9T0 C9 C17 C 0 1 N N N 9.965 -17.891 -74.725 1.926 1.236 1.467 C9 9T0 32 9T0 C8 C18 C 0 1 Y N N 10.780 -16.738 -74.326 3.415 1.202 1.241 C8 9T0 33 9T0 C7 C19 C 0 1 Y N N 10.440 -15.932 -73.204 4.102 2.375 0.988 C7 9T0 34 9T0 C6 C20 C 0 1 Y N N 11.247 -14.828 -72.830 5.467 2.346 0.780 C6 9T0 35 9T0 C5 C21 C 0 1 Y N N 11.890 -16.304 -75.073 4.093 -0.003 1.293 C5 9T0 36 9T0 C4 C22 C 0 1 Y N N 12.689 -15.216 -74.703 5.458 -0.038 1.086 C4 9T0 37 9T0 C3 C23 C 0 1 Y N N 12.354 -14.458 -73.591 6.150 1.138 0.826 C3 9T0 38 9T0 N3 N3 N 0 1 N N N 13.257 -13.374 -73.279 7.533 1.106 0.616 N3 9T0 39 9T0 C2 C24 C 0 1 N N N 12.893 -12.290 -72.593 8.099 0.040 0.015 C2 9T0 40 9T0 O1 O11 O 0 1 N N N 11.820 -12.199 -71.984 7.401 -0.848 -0.427 O1 9T0 41 9T0 C1 C25 C 0 1 N N N 14.064 -11.248 -72.342 9.598 -0.048 -0.107 C1 9T0 42 9T0 F1 F1 F 0 1 N N N 14.668 -11.586 -71.175 10.071 1.044 -0.841 F1 9T0 43 9T0 F2 F2 F 0 1 N N N 14.975 -11.366 -73.252 10.172 -0.036 1.169 F2 9T0 44 9T0 F3 F3 F 0 1 N N N 13.550 -10.026 -72.176 9.944 -1.235 -0.762 F3 9T0 45 9T0 H1 H1 H 0 1 N N N 4.429 -14.780 -79.159 -2.391 -10.534 -0.339 H1 9T0 46 9T0 H2 H2 H 0 1 N N N 2.963 -17.952 -79.963 -3.799 -7.303 -1.352 H2 9T0 47 9T0 H3 H3 H 0 1 N N N 3.982 -17.985 -81.442 -3.778 -7.227 0.426 H3 9T0 48 9T0 H4 H4 H 0 1 N N N 4.623 -19.437 -79.298 -1.585 -6.072 0.350 H4 9T0 49 9T0 H5 H5 H 0 1 N N N 5.318 -17.883 -78.725 -1.606 -6.149 -1.428 H5 9T0 50 9T0 H6 H6 H 0 1 N N N 6.085 -19.514 -81.188 -3.692 -4.809 -1.461 H6 9T0 51 9T0 H7 H7 H 0 1 N N N 7.106 -19.071 -79.778 -3.671 -4.733 0.317 H7 9T0 52 9T0 H8 H8 H 0 1 N N N 7.186 -16.980 -78.593 -1.056 -1.289 0.138 H8 9T0 53 9T0 H9 H9 H 0 1 N N N 8.588 -17.418 -79.628 -1.077 -1.366 -1.640 H9 9T0 54 9T0 H10 H10 H 0 1 N N N 9.096 -14.877 -79.823 -3.155 0.045 -1.628 H10 9T0 55 9T0 H11 H11 H 0 1 N N N 7.068 -14.800 -77.611 -2.766 0.701 1.206 H11 9T0 56 9T0 H12 H12 H 0 1 N N N 5.741 -13.300 -77.273 -4.778 -0.419 2.675 H12 9T0 57 9T0 H13 H13 H 0 1 N N N 10.248 -16.174 -78.326 -0.933 1.083 -1.926 H13 9T0 58 9T0 H14 H14 H 0 1 N N N 9.071 -14.308 -75.539 -2.347 2.593 -3.125 H14 9T0 59 9T0 H15 H15 H 0 1 N N N 10.335 -12.346 -74.615 -3.566 4.733 -3.145 H15 9T0 60 9T0 H16 H16 H 0 1 N N N 12.513 -11.991 -78.293 -3.437 4.846 1.116 H16 9T0 61 9T0 H17 H17 H 0 1 N N N 11.443 -14.165 -79.171 -2.223 2.704 1.137 H17 9T0 62 9T0 H18 H18 H 0 1 N N N 8.266 -19.236 -77.254 1.084 -1.151 -0.154 H18 9T0 63 9T0 H19 H19 H 0 1 N N N 9.041 -17.885 -74.129 1.648 2.191 1.914 H19 9T0 64 9T0 H20 H20 H 0 1 N N N 10.534 -18.808 -74.511 1.641 0.425 2.137 H20 9T0 65 9T0 H21 H21 H 0 1 N N N 9.555 -16.164 -72.630 3.570 3.314 0.952 H21 9T0 66 9T0 H22 H22 H 0 1 N N N 11.000 -14.265 -71.942 6.003 3.263 0.581 H22 9T0 67 9T0 H23 H23 H 0 1 N N N 12.138 -16.838 -75.978 3.555 -0.917 1.496 H23 9T0 68 9T0 H24 H24 H 0 1 N N N 13.565 -14.967 -75.283 5.987 -0.979 1.127 H24 9T0 69 9T0 H25 H25 H 0 1 N N N 14.204 -13.440 -73.594 8.085 1.850 0.902 H25 9T0 70 # # 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 9T0 O9 C21 DOUB N N 1 9T0 O11 C25 DOUB N N 2 9T0 C21 O5 SING N N 3 9T0 C21 C22 SING N N 4 9T0 O5 C12 SING N N 5 9T0 C22 C23 SING N N 6 9T0 C24 C25 SING N N 7 9T0 C24 C23 SING N N 8 9T0 C25 O10 SING N N 9 9T0 O6 C13 DOUB N N 10 9T0 C12 C11 SING N N 11 9T0 CL1 C14 SING N N 12 9T0 C11 N1 SING N N 13 9T0 C11 C10 SING N N 14 9T0 C13 N1 SING N N 15 9T0 C13 C14 SING N N 16 9T0 C20 C19 DOUB Y N 17 9T0 C20 C15 SING Y N 18 9T0 C14 CL2 SING N N 19 9T0 C10 C15 SING N N 20 9T0 C10 O4 SING N N 21 9T0 C19 C18 SING Y N 22 9T0 O3 P93 DOUB N N 23 9T0 C15 C16 DOUB Y N 24 9T0 O4 P93 SING N N 25 9T0 O8 N2 DOUB N N 26 9T0 O2 P93 SING N N 27 9T0 P93 C9 SING N N 28 9T0 C18 N2 SING N N 29 9T0 C18 C17 DOUB Y N 30 9T0 C16 C17 SING Y N 31 9T0 N2 O7 SING N N 32 9T0 C5 C4 DOUB Y N 33 9T0 C5 C8 SING Y N 34 9T0 C9 C8 SING N N 35 9T0 C4 C3 SING Y N 36 9T0 C8 C7 DOUB Y N 37 9T0 C3 N3 SING N N 38 9T0 C3 C6 DOUB Y N 39 9T0 N3 C2 SING N N 40 9T0 F2 C1 SING N N 41 9T0 C7 C6 SING Y N 42 9T0 C2 C1 SING N N 43 9T0 C2 O1 DOUB N N 44 9T0 C1 F3 SING N N 45 9T0 C1 F1 SING N N 46 9T0 O10 H1 SING N N 47 9T0 C24 H2 SING N N 48 9T0 C24 H3 SING N N 49 9T0 C23 H4 SING N N 50 9T0 C23 H5 SING N N 51 9T0 C22 H6 SING N N 52 9T0 C22 H7 SING N N 53 9T0 C12 H8 SING N N 54 9T0 C12 H9 SING N N 55 9T0 C11 H10 SING N N 56 9T0 N1 H11 SING N N 57 9T0 C14 H12 SING N N 58 9T0 C10 H13 SING N N 59 9T0 C16 H14 SING N N 60 9T0 C17 H15 SING N N 61 9T0 C19 H16 SING N N 62 9T0 C20 H17 SING N N 63 9T0 O2 H18 SING N N 64 9T0 C9 H19 SING N N 65 9T0 C9 H20 SING N N 66 9T0 C7 H21 SING N N 67 9T0 C6 H22 SING N N 68 9T0 C5 H23 SING N N 69 9T0 C4 H24 SING N N 70 9T0 N3 H25 SING N N 71 # # 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 9T0 SMILES ACDLabs 12.01 "OC(=O)CCCC(OCC(NC(C(Cl)Cl)=O)C(c1ccc([N+]([O-])=O)cc1)OP(Cc2ccc(cc2)NC(C(F)(F)F)=O)(O)=O)=O" 9T0 InChI InChI 1.03 "InChI=1S/C25H25Cl2F3N3O11P/c26-22(27)23(37)32-18(12-43-20(36)3-1-2-19(34)35)21(15-6-10-17(11-7-15)33(39)40)44-45(41,42)13-14-4-8-16(9-5-14)31-24(38)25(28,29)30/h4-11,18,21-22H,1-3,12-13H2,(H,31,38)(H,32,37)(H,34,35)(H,41,42)/t18-,21-/m1/s1" 9T0 InChIKey InChI 1.03 DNCOXYFMDXAPCJ-WIYYLYMNSA-N 9T0 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O" 9T0 SMILES CACTVS 3.385 "OC(=O)CCCC(=O)OC[CH](NC(=O)C(Cl)Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O" 9T0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CP(=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](COC(=O)CCCC(=O)O)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F" 9T0 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2)[N+](=O)[O-])C(COC(=O)CCCC(=O)O)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F" # # 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 9T0 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(2R,3R)-2-[(dichloroacetyl)amino]-3-{[(R)-hydroxy({4-[(trifluoroacetyl)amino]phenyl}methyl)phosphoryl]oxy}-3-(4-nitrophenyl)propyl]oxy}-5-oxopentanoic acid" 9T0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(2~{R},3~{R})-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanylidene-pentanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9T0 "Create component" 2018-07-21 PDBJ 9T0 "Initial release" 2019-07-24 RCSB ##