data_JKR
# 
_chem_comp.id                                    JKR 
_chem_comp.name                                  "3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 O11 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-04 
_chem_comp.pdbx_modified_date                    2022-11-25 
_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                        620.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JKR 
_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        7ZKL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JKR C8  C1  C 0 1 Y N N 87.192 -41.073 52.484 -5.031  -0.041 -0.128 C8  JKR 1  
JKR C5  C2  C 0 1 Y N N 85.320 -42.680 53.834 -7.167  1.722  -0.325 C5  JKR 2  
JKR C6  C3  C 0 1 Y N N 85.779 -43.033 52.554 -5.858  2.184  -0.429 C6  JKR 3  
JKR C2  C4  C 0 1 N N N 83.703 -40.629 57.290 -11.109 0.270  -0.004 C2  JKR 4  
JKR C3  C5  C 0 1 N N N 84.151 -41.549 56.182 -9.743  0.944  -0.140 C3  JKR 5  
JKR C4  C6  C 0 1 Y N N 85.787 -41.541 54.438 -7.430  0.396  -0.124 C4  JKR 6  
JKR O1  O1  O 0 1 N N N 79.712 -39.775 59.779 -15.946 0.317  -0.289 O1  JKR 7  
JKR P1  P1  P 0 1 N N N 80.676 -39.132 58.800 -14.878 1.503  -0.080 P1  JKR 8  
JKR O2  O2  O 0 1 N N N 81.778 -38.299 59.442 -15.120 1.904  1.460  O2  JKR 9  
JKR O4  O3  O 0 1 N N N 81.406 -40.294 57.945 -13.489 0.693  -0.000 O4  JKR 10 
JKR C1  C7  C 0 1 N N N 82.417 -39.908 56.974 -12.212 1.323  -0.127 C1  JKR 11 
JKR O5  O4  O 0 1 N N N 85.419 -41.117 55.665 -8.713  -0.040 -0.025 O5  JKR 12 
JKR C7  C8  C 0 1 Y N N 86.691 -42.261 51.890 -4.802  1.329  -0.334 C7  JKR 13 
JKR C9  C9  C 0 1 Y N N 88.141 -40.234 51.824 -3.961  -0.955 -0.031 C9  JKR 14 
JKR O6  O5  O 0 1 N N N 88.508 -40.669 50.599 -2.679  -0.520 -0.130 O6  JKR 15 
JKR C10 C10 C 0 1 N N N 89.639 -40.051 49.966 -1.649  -1.505 -0.021 C10 JKR 16 
JKR C11 C11 C 0 1 N N N 90.275 -41.003 48.983 -0.282  -0.831 -0.157 C11 JKR 17 
JKR C12 C12 C 0 1 N N N 91.574 -40.495 48.402 0.820   -1.885 -0.040 C12 JKR 18 
JKR O7  O6  O 0 1 N N N 92.591 -40.456 49.446 2.097   -1.256 -0.167 O7  JKR 19 
JKR P2  P2  P 0 1 N N N 93.609 -41.689 49.623 3.486   -2.067 -0.093 P2  JKR 20 
JKR O8  O7  O 0 1 N N N 95.000 -41.126 49.512 3.585   -3.076 -1.343 O8  JKR 21 
JKR O9  O8  O 0 1 N N N 93.184 -42.803 48.706 3.540   -2.838 1.169  O9  JKR 22 
JKR O10 O9  O 0 1 N N N 93.361 -42.161 51.142 4.716   -1.030 -0.142 O10 JKR 23 
JKR C13 C13 C 0 1 N N N 93.918 -41.378 52.238 6.079   -1.431 0.010  C13 JKR 24 
JKR C14 C14 C 0 1 N N N 95.115 -42.094 52.818 6.987   -0.203 -0.088 C14 JKR 25 
JKR C15 C15 C 0 1 N N N 94.883 -42.632 54.209 8.446   -0.633 0.074  C15 JKR 26 
JKR O11 O10 O 0 1 N N N 93.927 -43.704 54.172 9.293   0.513  -0.017 O11 JKR 27 
JKR C16 C16 C 0 1 Y N N 93.101 -43.884 55.224 10.630  0.304  0.107  C16 JKR 28 
JKR C17 C17 C 0 1 Y N N 92.966 -43.018 56.280 11.113  -0.958 0.309  C17 JKR 29 
JKR C18 C18 C 0 1 Y N N 92.067 -43.313 57.320 12.479  -1.189 0.439  C18 JKR 30 
JKR C19 C19 C 0 1 Y N N 91.318 -44.457 57.308 13.374  -0.165 0.368  C19 JKR 31 
JKR C20 C20 C 0 1 Y N N 91.433 -45.376 56.229 12.917  1.147  0.161  C20 JKR 32 
JKR C21 C21 C 0 1 Y N N 90.669 -46.586 56.165 13.816  2.231  0.082  C21 JKR 33 
JKR O12 O11 O 0 1 N N N 89.837 -46.782 57.209 15.152  2.022  0.207  O12 JKR 34 
JKR C28 C22 C 0 1 Y N N 90.802 -47.449 55.108 13.333  3.493  -0.120 C28 JKR 35 
JKR C29 C23 C 0 1 Y N N 91.698 -47.150 54.067 11.966  3.723  -0.251 C29 JKR 36 
JKR C30 C24 C 0 1 Y N N 92.450 -46.007 54.084 11.072  2.700  -0.180 C30 JKR 37 
JKR C31 C25 C 0 1 Y N N 92.336 -45.090 55.164 11.528  1.387  0.022  C31 JKR 38 
JKR C32 C26 C 0 1 Y N N 88.605 -39.091 52.426 -4.224  -2.282 0.164  C32 JKR 39 
JKR C33 C27 C 0 1 Y N N 88.148 -38.737 53.707 -5.534  -2.744 0.269  C33 JKR 40 
JKR C34 C28 C 0 1 Y N N 87.242 -39.510 54.376 -6.589  -1.888 0.179  C34 JKR 41 
JKR C35 C29 C 0 1 Y N N 86.739 -40.698 53.781 -6.361  -0.517 -0.021 C35 JKR 42 
JKR H1  H1  H 0 1 N N N 84.600 -43.305 54.342 -7.986  2.421  -0.404 H1  JKR 43 
JKR H2  H2  H 0 1 N N N 85.404 -43.931 52.086 -5.677  3.236  -0.588 H2  JKR 44 
JKR H3  H3  H 0 1 N N N 83.555 -41.225 58.202 -11.228 -0.474 -0.792 H3  JKR 45 
JKR H4  H4  H 0 1 N N N 84.490 -39.881 57.464 -11.179 -0.217 0.968  H4  JKR 46 
JKR H5  H5  H 0 1 N N N 83.405 -41.536 55.374 -9.673  1.431  -1.113 H5  JKR 47 
JKR H6  H6  H 0 1 N N N 84.248 -42.572 56.575 -9.624  1.688  0.648  H6  JKR 48 
JKR H7  H7  H 0 1 N N N 79.278 -39.099 60.287 -16.861 0.620  -0.361 H7  JKR 49 
JKR H8  H8  H 0 1 N N N 81.389 -37.601 59.956 -14.552 2.621  1.775  H8  JKR 50 
JKR H9  H9  H 0 1 N N N 82.581 -38.822 57.025 -12.094 2.067  0.661  H9  JKR 51 
JKR H10 H10 H 0 1 N N N 82.080 -40.181 55.963 -12.142 1.810  -1.100 H10 JKR 52 
JKR H11 H11 H 0 1 N N N 87.032 -42.556 50.909 -3.793  1.703  -0.417 H11 JKR 53 
JKR H12 H12 H 0 1 N N N 90.378 -39.774 50.733 -1.717  -1.996 0.949  H12 JKR 54 
JKR H13 H13 H 0 1 N N N 89.308 -39.147 49.433 -1.769  -2.245 -0.812 H13 JKR 55 
JKR H14 H14 H 0 1 N N N 89.568 -41.174 48.158 -0.214  -0.340 -1.127 H14 JKR 56 
JKR H15 H15 H 0 1 N N N 90.473 -41.954 49.499 -0.162  -0.091 0.635  H15 JKR 57 
JKR H16 H16 H 0 1 N N N 91.902 -41.167 47.595 0.752   -2.377 0.931  H16 JKR 58 
JKR H17 H17 H 0 1 N N N 91.424 -39.483 47.998 0.700   -2.625 -0.831 H17 JKR 59 
JKR H18 H18 H 0 1 N N N 95.472 -41.580 48.824 3.555   -2.639 -2.205 H18 JKR 60 
JKR H19 H19 H 0 1 N N N 94.228 -40.392 51.862 6.212   -1.905 0.982  H19 JKR 61 
JKR H20 H20 H 0 1 N N N 93.155 -41.249 53.020 6.339   -2.139 -0.778 H20 JKR 62 
JKR H21 H21 H 0 1 N N N 95.370 -42.936 52.158 6.853   0.271  -1.060 H21 JKR 63 
JKR H22 H22 H 0 1 N N N 95.958 -41.388 52.854 6.727   0.504  0.700  H22 JKR 64 
JKR H23 H23 H 0 1 N N N 95.833 -43.006 54.617 8.579   -1.107 1.047  H23 JKR 65 
JKR H24 H24 H 0 1 N N N 94.500 -41.825 54.852 8.706   -1.341 -0.713 H24 JKR 66 
JKR H25 H25 H 0 1 N N N 93.550 -42.110 56.312 10.424  -1.788 0.370  H25 JKR 67 
JKR H26 H26 H 0 1 N N N 91.966 -42.623 58.144 12.835  -2.196 0.598  H26 JKR 68 
JKR H27 H27 H 0 1 N N N 90.637 -44.663 58.121 14.431  -0.361 0.471  H27 JKR 69 
JKR H28 H28 H 0 1 N N N 89.914 -46.056 57.817 15.603  1.845  -0.631 H28 JKR 70 
JKR H29 H29 H 0 1 N N N 90.219 -48.358 55.075 14.022  4.323  -0.180 H29 JKR 71 
JKR H30 H30 H 0 1 N N N 91.795 -47.835 53.238 11.610  4.731  -0.406 H30 JKR 72 
JKR H31 H31 H 0 1 N N N 93.133 -45.801 53.273 10.014  2.896  -0.282 H31 JKR 73 
JKR H32 H32 H 0 1 N N N 89.321 -38.464 51.915 -3.405  -2.982 0.238  H32 JKR 74 
JKR H33 H33 H 0 1 N N N 88.520 -37.836 54.172 -5.715  -3.797 0.422  H33 JKR 75 
JKR H34 H34 H 0 1 N N N 86.907 -39.217 55.360 -7.599  -2.263 0.262  H34 JKR 76 
# 
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 
JKR C12 C11 SING N N 1  
JKR C12 O7  SING N N 2  
JKR O9  P2  DOUB N N 3  
JKR C11 C10 SING N N 4  
JKR O7  P2  SING N N 5  
JKR O8  P2  SING N N 6  
JKR P2  O10 SING N N 7  
JKR C10 O6  SING N N 8  
JKR O6  C9  SING N N 9  
JKR O10 C13 SING N N 10 
JKR C9  C32 DOUB Y N 11 
JKR C9  C8  SING Y N 12 
JKR C7  C8  DOUB Y N 13 
JKR C7  C6  SING Y N 14 
JKR C13 C14 SING N N 15 
JKR C32 C33 SING Y N 16 
JKR C8  C35 SING Y N 17 
JKR C6  C5  DOUB Y N 18 
JKR C14 C15 SING N N 19 
JKR C33 C34 DOUB Y N 20 
JKR C35 C34 SING Y N 21 
JKR C35 C4  DOUB Y N 22 
JKR C5  C4  SING Y N 23 
JKR C29 C30 DOUB Y N 24 
JKR C29 C28 SING Y N 25 
JKR C30 C31 SING Y N 26 
JKR O11 C15 SING N N 27 
JKR O11 C16 SING N N 28 
JKR C4  O5  SING N N 29 
JKR C28 C21 DOUB Y N 30 
JKR C31 C16 DOUB Y N 31 
JKR C31 C20 SING Y N 32 
JKR C16 C17 SING Y N 33 
JKR O5  C3  SING N N 34 
JKR C21 C20 SING Y N 35 
JKR C21 O12 SING N N 36 
JKR C3  C2  SING N N 37 
JKR C20 C19 DOUB Y N 38 
JKR C17 C18 DOUB Y N 39 
JKR C1  C2  SING N N 40 
JKR C1  O4  SING N N 41 
JKR C19 C18 SING Y N 42 
JKR O4  P1  SING N N 43 
JKR P1  O2  SING N N 44 
JKR P1  O1  SING N N 45 
JKR C5  H1  SING N N 46 
JKR C6  H2  SING N N 47 
JKR C2  H3  SING N N 48 
JKR C2  H4  SING N N 49 
JKR C3  H5  SING N N 50 
JKR C3  H6  SING N N 51 
JKR O1  H7  SING N N 52 
JKR O2  H8  SING N N 53 
JKR C1  H9  SING N N 54 
JKR C1  H10 SING N N 55 
JKR C7  H11 SING N N 56 
JKR C10 H12 SING N N 57 
JKR C10 H13 SING N N 58 
JKR C11 H14 SING N N 59 
JKR C11 H15 SING N N 60 
JKR C12 H16 SING N N 61 
JKR C12 H17 SING N N 62 
JKR O8  H18 SING N N 63 
JKR C13 H19 SING N N 64 
JKR C13 H20 SING N N 65 
JKR C14 H21 SING N N 66 
JKR C14 H22 SING N N 67 
JKR C15 H23 SING N N 68 
JKR C15 H24 SING N N 69 
JKR C17 H25 SING N N 70 
JKR C18 H26 SING N N 71 
JKR C19 H27 SING N N 72 
JKR O12 H28 SING N N 73 
JKR C28 H29 SING N N 74 
JKR C29 H30 SING N N 75 
JKR C30 H31 SING N N 76 
JKR C32 H32 SING N N 77 
JKR C33 H33 SING N N 78 
JKR C34 H34 SING N N 79 
# 
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 
JKR InChI            InChI                1.06  "InChI=1S/C29H34O11P2/c30-26-12-1-9-23-22(26)8-2-13-27(23)36-17-6-20-39-42(33,34)40-21-7-18-37-29-15-4-10-24-25(29)11-3-14-28(24)35-16-5-19-38-41(31)32/h1-4,8-15,30-32H,5-7,16-21H2,(H,33,34)" 
JKR InChIKey         InChI                1.06  ZWBSUQKVIPHNOV-UHFFFAOYSA-N                                                                                                                                                                     
JKR SMILES_CANONICAL CACTVS               3.385 "OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12"                                                                                                                               
JKR SMILES           CACTVS               3.385 "OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12"                                                                                                                               
JKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cccc2OCCCOP(=O)(O)OCCCOc3cccc4c3cccc4OCCCOP(O)O)c(c1)O"                                                                                                                                 
JKR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cccc2OCCCOP(=O)(O)OCCCOc3cccc4c3cccc4OCCCOP(O)O)c(c1)O"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           JKR 
_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        "3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JKR "Create component"  2022-05-04 PDBE 
JKR "Modify descriptor" 2022-08-22 RCSB 
JKR "Initial release"   2022-11-30 RCSB 
# 
