data_I35 # _chem_comp.id I35 _chem_comp.name "[(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H33 O19 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-16 _chem_comp.pdbx_modified_date 2020-07-03 _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 634.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I35 _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 6KOJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 I35 C1 C1 C 0 1 N N N 2.795 14.835 -4.636 -1.941 0.061 0.216 C1 I35 1 I35 C2 C2 C 0 1 N N R 3.470 13.503 -4.338 -2.593 -1.284 -0.108 C2 I35 2 I35 C3 C3 C 0 1 N N R 4.025 13.447 -2.905 -4.104 -1.186 0.113 C3 I35 3 I35 C4 C4 C 0 1 N N N 3.032 13.925 -1.855 -4.684 -0.105 -0.801 C4 I35 4 I35 C5 C5 C 0 1 N N S 2.477 15.287 -2.218 -4.032 1.241 -0.476 C5 I35 5 I35 C6 C6 C 0 1 N N R 1.781 15.183 -3.564 -2.521 1.143 -0.697 C6 I35 6 I35 O1 O1 O 0 1 N N N 2.040 14.704 -5.885 -0.530 -0.031 0.010 O1 I35 7 I35 O2 O2 O 0 1 N N N 2.451 12.532 -4.568 -2.333 -1.623 -1.472 O2 I35 8 I35 O3 O3 O 0 1 N N N 4.352 12.057 -2.564 -4.713 -2.443 -0.190 O3 I35 9 I35 O4 O4 O 0 1 N N N 3.631 13.982 -0.562 -6.095 -0.013 -0.594 O4 I35 10 I35 O5 O5 O 0 1 N N N 1.513 15.687 -1.198 -4.574 2.251 -1.330 O5 I35 11 I35 O6 O6 O 0 1 N N N 1.132 16.403 -3.923 -1.913 2.399 -0.394 O6 I35 12 I35 P1 P1 P 0 1 N N N 2.152 15.807 -7.049 0.546 0.221 1.180 P1 I35 13 I35 O11 O7 O 0 1 N N N 2.040 17.170 -6.416 0.388 -0.916 2.309 O11 I35 14 I35 O12 O8 O 0 1 N N N 1.186 15.466 -8.149 0.313 1.552 1.786 O12 I35 15 I35 O13 O9 O 0 1 N N N 3.655 15.559 -7.571 2.032 0.164 0.564 O13 I35 16 I35 P3 P2 P 0 1 N N N 5.657 11.671 -1.732 -5.551 -3.294 0.889 P3 I35 17 I35 O31 O10 O 0 1 N N N 5.744 10.184 -1.912 -6.872 -2.476 1.309 O31 I35 18 I35 O32 O11 O 0 1 N N N 5.442 12.160 -0.283 -5.977 -4.707 0.245 O32 I35 19 I35 O33 O12 O 0 1 N N N 6.845 12.353 -2.419 -4.715 -3.530 2.088 O33 I35 20 I35 P5 P3 P 0 1 N N N 1.379 17.194 -0.588 -5.348 3.548 -0.772 P5 I35 21 I35 O51 O13 O 0 1 N N N 0.064 17.220 0.209 -6.707 3.088 -0.042 O51 I35 22 I35 O52 O14 O 0 1 N N N 1.334 18.090 -1.823 -4.484 4.260 0.196 O52 I35 23 I35 O53 O15 O 0 1 N N N 2.540 17.548 0.341 -5.703 4.529 -1.998 O53 I35 24 I35 C7 C7 C 0 1 N N N 4.251 14.238 -7.422 3.204 0.452 1.330 C7 I35 25 I35 C8 C8 C 0 1 N N R 4.523 13.541 -8.734 4.442 0.305 0.444 C8 I35 26 I35 C9 C9 C 0 1 N N N 5.310 12.258 -8.537 5.684 0.734 1.227 C9 I35 27 I35 C10 C10 C 0 1 N N N 6.743 10.819 -9.787 8.020 1.059 0.888 C10 I35 28 I35 C11 C11 C 0 1 N N N 6.308 9.417 -9.359 9.266 1.055 0.040 C11 I35 29 I35 C12 C12 C 0 1 N N N 7.203 8.294 -9.882 10.462 1.492 0.888 C12 I35 30 I35 C13 C13 C 0 1 N N N 6.917 6.957 -9.229 11.727 1.488 0.027 C13 I35 31 I35 C14 C14 C 0 1 N N N 2.529 12.214 -9.293 5.161 -1.310 -1.155 C14 I35 32 I35 C15 C15 C 0 1 N N N 1.038 12.429 -9.233 5.340 -2.724 -1.645 C15 I35 33 I35 C16 C16 C 0 1 N N N 0.479 12.498 -7.842 6.020 -2.705 -3.016 C16 I35 34 I35 C17 C17 C 0 1 N N N -0.882 13.157 -7.775 6.202 -4.140 -3.515 C17 I35 35 I35 O14 O16 O 0 1 N N N 3.249 13.357 -9.432 4.582 -1.081 0.035 O14 I35 36 I35 O15 O17 O 0 1 N N N 5.608 11.645 -9.799 6.842 0.707 0.351 O15 I35 37 I35 O16 O18 O 0 1 N N N 7.820 11.296 -9.543 8.083 1.379 2.052 O16 I35 38 I35 O17 O19 O 0 1 N N N 2.994 11.101 -9.259 5.537 -0.383 -1.831 O17 I35 39 I35 H1 H1 H 0 1 N N N 3.550 15.631 -4.716 -2.140 0.320 1.257 H1 I35 40 I35 H2 H2 H 0 1 N N N 4.301 13.358 -5.044 -2.180 -2.055 0.543 H2 I35 41 I35 H3 H3 H 0 1 N N N 4.932 14.067 -2.850 -4.303 -0.928 1.153 H3 I35 42 I35 H4 H4 H 0 1 N N N 2.194 13.212 -1.833 -4.485 -0.363 -1.841 H4 I35 43 I35 H5 H5 H 0 1 N N N 3.297 16.017 -2.281 -4.231 1.499 0.564 H5 I35 44 I35 H6 H6 H 0 1 N N N 1.040 14.372 -3.510 -2.323 0.884 -1.737 H6 I35 45 I35 H7 H7 H 0 1 N N N 2.797 11.663 -4.401 -2.717 -2.467 -1.748 H7 I35 46 I35 H8 H8 H 0 1 N N N 2.990 14.283 0.071 -6.530 0.655 -1.142 H8 I35 47 I35 H9 H9 H 0 1 N N N 1.188 17.017 -3.200 -2.233 3.133 -0.937 H9 I35 48 I35 H10 H10 H 0 1 N N N 1.332 17.653 -6.825 0.527 -1.816 1.982 H10 I35 49 I35 H11 H11 H 0 1 N N N 6.520 9.971 -2.416 -7.468 -2.285 0.572 H11 I35 50 I35 H12 H12 H 0 1 N N N 6.099 12.812 -0.068 -6.486 -5.273 0.840 H12 I35 51 I35 H13 H13 H 0 1 N N N -0.554 17.801 -0.218 -7.323 2.614 -0.618 H13 I35 52 I35 H14 H14 H 0 1 N N N 3.030 18.274 -0.027 -6.171 5.333 -1.735 H14 I35 53 I35 H15 H15 H 0 1 N N N 3.565 13.612 -6.833 3.148 1.473 1.709 H15 I35 54 I35 H16 H16 H 0 1 N N N 5.204 14.346 -6.883 3.271 -0.243 2.167 H16 I35 55 I35 H17 H17 H 0 1 N N N 5.146 14.215 -9.340 4.333 0.935 -0.439 H17 I35 56 I35 H18 H18 H 0 1 N N N 4.716 11.560 -7.928 5.541 1.744 1.610 H18 I35 57 I35 H19 H19 H 0 1 N N N 6.251 12.489 -8.017 5.843 0.049 2.060 H19 I35 58 I35 H20 H20 H 0 1 N N N 5.287 9.245 -9.730 9.441 0.050 -0.344 H20 I35 59 I35 H21 H21 H 0 1 N N N 6.311 9.376 -8.260 9.140 1.745 -0.794 H21 I35 60 I35 H22 H22 H 0 1 N N N 7.045 8.196 -10.966 10.287 2.498 1.272 H22 I35 61 I35 H23 H23 H 0 1 N N N 8.252 8.562 -9.687 10.588 0.802 1.722 H23 I35 62 I35 H24 H24 H 0 1 N N N 7.590 6.193 -9.646 12.578 1.800 0.631 H24 I35 63 I35 H25 H25 H 0 1 N N N 7.080 7.037 -8.144 11.902 0.483 -0.357 H25 I35 64 I35 H26 H26 H 0 1 N N N 5.873 6.670 -9.423 11.600 2.179 -0.807 H26 I35 65 I35 H27 H27 H 0 1 N N N 0.805 13.374 -9.745 5.960 -3.277 -0.940 H27 I35 66 I35 H28 H28 H 0 1 N N N 0.549 11.597 -9.760 4.366 -3.205 -1.730 H28 I35 67 I35 H29 H29 H 0 1 N N N 0.391 11.474 -7.450 5.400 -2.151 -3.721 H29 I35 68 I35 H30 H30 H 0 1 N N N 1.176 13.072 -7.214 6.994 -2.223 -2.932 H30 I35 69 I35 H31 H31 H 0 1 N N N -1.231 13.174 -6.732 6.822 -4.694 -2.809 H31 I35 70 I35 H32 H32 H 0 1 N N N -0.810 14.187 -8.154 5.228 -4.622 -3.599 H32 I35 71 I35 H33 H33 H 0 1 N N N -1.595 12.589 -8.391 6.686 -4.127 -4.491 H33 I35 72 # # 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 I35 C12 C11 SING N N 1 I35 C12 C13 SING N N 2 I35 O15 C10 SING N N 3 I35 O15 C9 SING N N 4 I35 C10 O16 DOUB N N 5 I35 C10 C11 SING N N 6 I35 O14 C14 SING N N 7 I35 O14 C8 SING N N 8 I35 C14 O17 DOUB N N 9 I35 C14 C15 SING N N 10 I35 C15 C16 SING N N 11 I35 C8 C9 SING N N 12 I35 C8 C7 SING N N 13 I35 O12 P1 DOUB N N 14 I35 C16 C17 SING N N 15 I35 O13 C7 SING N N 16 I35 O13 P1 SING N N 17 I35 P1 O11 SING N N 18 I35 P1 O1 SING N N 19 I35 O1 C1 SING N N 20 I35 C1 C2 SING N N 21 I35 C1 C6 SING N N 22 I35 O2 C2 SING N N 23 I35 C2 C3 SING N N 24 I35 O6 C6 SING N N 25 I35 C6 C5 SING N N 26 I35 C3 O3 SING N N 27 I35 C3 C4 SING N N 28 I35 O3 P3 SING N N 29 I35 O33 P3 DOUB N N 30 I35 C5 C4 SING N N 31 I35 C5 O5 SING N N 32 I35 O31 P3 SING N N 33 I35 C4 O4 SING N N 34 I35 O52 P5 DOUB N N 35 I35 P3 O32 SING N N 36 I35 O5 P5 SING N N 37 I35 P5 O51 SING N N 38 I35 P5 O53 SING N N 39 I35 C1 H1 SING N N 40 I35 C2 H2 SING N N 41 I35 C3 H3 SING N N 42 I35 C4 H4 SING N N 43 I35 C5 H5 SING N N 44 I35 C6 H6 SING N N 45 I35 O2 H7 SING N N 46 I35 O4 H8 SING N N 47 I35 O6 H9 SING N N 48 I35 O11 H10 SING N N 49 I35 O31 H11 SING N N 50 I35 O32 H12 SING N N 51 I35 O51 H13 SING N N 52 I35 O53 H14 SING N N 53 I35 C7 H15 SING N N 54 I35 C7 H16 SING N N 55 I35 C8 H17 SING N N 56 I35 C9 H18 SING N N 57 I35 C9 H19 SING N N 58 I35 C11 H20 SING N N 59 I35 C11 H21 SING N N 60 I35 C12 H22 SING N N 61 I35 C12 H23 SING N N 62 I35 C13 H24 SING N N 63 I35 C13 H25 SING N N 64 I35 C13 H26 SING N N 65 I35 C15 H27 SING N N 66 I35 C15 H28 SING N N 67 I35 C16 H29 SING N N 68 I35 C16 H30 SING N N 69 I35 C17 H31 SING N N 70 I35 C17 H32 SING N N 71 I35 C17 H33 SING N N 72 # # 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 I35 InChI InChI 1.03 "InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14-,15-,16+,17-/m1/s1" I35 InChIKey InChI 1.03 JZVATYABZFUIAK-FBVWBLDGSA-N I35 SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC" I35 SMILES CACTVS 3.385 "CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC" I35 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC" I35 SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC" # _pdbx_chem_comp_identifier.comp_id I35 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I35 "Create component" 2019-08-16 PDBJ I35 "Modify coordinates" 2019-09-10 PDBJ I35 "Initial release" 2020-07-08 RCSB ##