data_4KP
# 
_chem_comp.id                                    4KP 
_chem_comp.name                                  "8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H35 I N5 O2 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-01 
_chem_comp.pdbx_modified_date                    2015-04-17 
_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                        759.639 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4KP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4Z1H 
_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 
4KP C1  C1  C 0 1 Y N N 8.928  9.748  25.597 4.583   3.926  1.179  C1  4KP 1  
4KP C2  C2  C 0 1 Y N N 8.012  8.886  27.582 2.761   5.134  0.439  C2  4KP 2  
4KP N1  N1  N 0 1 N N N 9.979  10.441 24.917 5.839   3.884  1.764  N1  4KP 3  
4KP N2  N2  N 0 1 Y N N 8.988  9.532  26.932 3.957   5.084  0.995  N2  4KP 4  
4KP N3  N3  N 0 1 Y N N 6.919  8.414  26.970 2.129   4.054  0.027  N3  4KP 5  
4KP C3  C3  C 0 1 Y N N 6.173  8.672  23.479 3.297   0.731  0.255  C3  4KP 6  
4KP C4  C4  C 0 1 Y N N 7.766  9.255  24.890 3.946   2.746  0.761  C4  4KP 7  
4KP C5  C5  C 0 1 Y N N 6.760  8.579  25.612 2.676   2.853  0.169  C5  4KP 8  
4KP N4  N4  N 0 1 Y N N 7.368  9.286  23.560 4.271   1.430  0.785  N4  4KP 9  
4KP N5  N5  N 0 1 Y N N 5.785  8.223  24.685 2.289   1.569  -0.141 N5  4KP 10 
4KP S1  S1  S 0 1 N N N 5.240  8.422  21.997 3.286   -1.022 0.077  S1  4KP 11 
4KP C6  C6  C 0 1 Y N N 4.923  4.422  21.227 7.266   -1.609 0.127  C6  4KP 12 
4KP C7  C7  C 0 1 Y N N 4.561  5.756  21.448 5.981   -1.318 -0.290 C7  4KP 13 
4KP C8  C8  C 0 1 Y N N 5.580  6.705  21.689 4.924   -1.393 0.609  C8  4KP 14 
4KP C9  C9  C 0 1 Y N N 6.929  6.325  21.720 5.160   -1.760 1.928  C9  4KP 15 
4KP I1  I1  I 0 1 N N N 2.512  6.274  21.407 5.625   -0.764 -2.279 I1  4KP 16 
4KP C10 C10 C 0 1 Y N N 7.284  4.975  21.492 6.447   -2.051 2.345  C10 4KP 17 
4KP C11 C11 C 0 1 Y N N 6.288  4.029  21.249 7.505   -1.975 1.441  C11 4KP 18 
4KP O1  O1  O 0 1 N N N 6.929  2.791  21.061 8.660   -2.306 2.092  O1  4KP 19 
4KP O2  O2  O 0 1 N N N 8.501  4.282  21.447 6.939   -2.430 3.561  O2  4KP 20 
4KP C12 C12 C 0 1 N N N 8.241  2.999  21.190 8.243   -2.980 3.295  C12 4KP 21 
4KP C13 C13 C 0 1 N N N 4.554  7.515  24.984 1.031   1.173  -0.777 C13 4KP 22 
4KP C14 C14 C 0 1 N N N 3.782  8.244  26.115 -0.023  0.908  0.300  C14 4KP 23 
4KP C15 C15 C 0 1 N N N 2.342  8.618  25.693 -1.338  0.493  -0.364 C15 4KP 24 
4KP C16 C16 C 0 1 N N N 0.669  7.175  27.003 -3.707  -0.186 0.049  C16 4KP 25 
4KP C17 C17 C 0 1 N N N 0.726  5.722  27.532 -4.761  -0.451 1.125  C17 4KP 26 
4KP C18 C18 C 0 1 N N N 1.411  7.378  25.654 -2.392  0.228  0.713  C18 4KP 27 
4KP C19 C19 C 0 1 Y N N -1.479 0.647  28.438 -10.020 -2.110 2.924  C19 4KP 28 
4KP C20 C20 C 0 1 Y N N -0.186 1.180  28.356 -10.105 -2.180 1.546  C20 4KP 29 
4KP C21 C21 C 0 1 Y N N 0.003  2.561  28.274 -9.016  -1.836 0.767  C21 4KP 30 
4KP C22 C22 C 0 1 Y N N -1.112 3.416  28.284 -7.841  -1.423 1.367  C22 4KP 31 
4KP C23 C23 C 0 1 Y N N -2.397 2.881  28.374 -7.755  -1.353 2.745  C23 4KP 32 
4KP C24 C24 C 0 1 Y N N -2.587 1.496  28.449 -8.845  -1.697 3.523  C24 4KP 33 
4KP C25 C25 C 0 1 Y N N -1.241 7.415  32.297 -7.761  3.463  0.315  C25 4KP 34 
4KP C26 C26 C 0 1 Y N N -1.435 8.152  31.123 -8.681  2.448  0.123  C26 4KP 35 
4KP C27 C27 C 0 1 Y N N -1.351 7.525  29.880 -8.265  1.130  0.123  C27 4KP 36 
4KP C28 C28 C 0 1 Y N N -1.079 6.156  29.805 -6.930  0.826  0.314  C28 4KP 37 
4KP C29 C29 C 0 1 Y N N -0.879 5.428  30.981 -6.011  1.840  0.506  C29 4KP 38 
4KP C30 C30 C 0 1 Y N N -0.962 6.052  32.228 -6.426  3.159  0.501  C30 4KP 39 
4KP P1  P1  P 0 1 N N N -0.942 5.260  28.193 -6.367  -0.957 0.314  P1  4KP 40 
4KP C31 C31 C 0 1 Y N N -4.066 6.541  24.980 -6.697  -1.060 -4.308 C31 4KP 41 
4KP C32 C32 C 0 1 Y N N -4.162 7.069  26.272 -7.391  -1.981 -3.545 C32 4KP 42 
4KP C33 C33 C 0 1 Y N N -3.237 6.698  27.255 -7.293  -1.950 -2.166 C33 4KP 43 
4KP C34 C34 C 0 1 Y N N -2.210 5.799  26.945 -6.501  -0.999 -1.551 C34 4KP 44 
4KP C35 C35 C 0 1 Y N N -2.123 5.276  25.652 -5.807  -0.079 -2.314 C35 4KP 45 
4KP C36 C36 C 0 1 Y N N -3.046 5.642  24.665 -5.901  -0.113 -3.693 C36 4KP 46 
4KP H1  H1  H 0 1 N N N 8.111  8.739  28.647 2.288   6.095  0.308  H1  4KP 47 
4KP H2  H2  H 0 1 N N N 10.687 10.701 25.574 6.271   4.705  2.045  H2  4KP 48 
4KP H3  H3  H 0 1 N N N 10.375 9.844  24.219 6.285   3.032  1.893  H3  4KP 49 
4KP H4  H4  H 0 1 N N N 4.157  3.684  21.038 8.086   -1.555 -0.575 H4  4KP 50 
4KP H5  H5  H 0 1 N N N 7.695  7.061  21.917 4.339   -1.818 2.627  H5  4KP 51 
4KP H6  H6  H 0 1 N N N 8.623  2.382  22.017 8.178   -4.055 3.129  H6  4KP 52 
4KP H7  H7  H 0 1 N N N 3.927  7.478  24.081 0.687   1.972  -1.433 H7  4KP 53 
4KP H8  H8  H 0 1 N N N 4.792  6.491  25.308 1.189   0.266  -1.361 H8  4KP 54 
4KP H9  H9  H 0 1 N N N 3.733  7.584  26.993 0.320   0.108  0.956  H9  4KP 55 
4KP H10 H10 H 0 1 N N N 4.324  9.164  26.378 -0.181  1.814  0.884  H10 4KP 56 
4KP H11 H11 H 0 1 N N N 2.371  9.072  24.692 -1.682  1.293  -1.020 H11 4KP 57 
4KP H12 H12 H 0 1 N N N 1.937  9.344  26.413 -1.180  -0.413 -0.949 H12 4KP 58 
4KP H13 H13 H 0 1 N N N 1.126  7.836  27.754 -3.549  -1.092 -0.536 H13 4KP 59 
4KP H14 H14 H 0 1 N N N -0.386 7.453  26.864 -4.050  0.614  -0.607 H14 4KP 60 
4KP H15 H15 H 0 1 N N N 1.000  5.041  26.713 -4.417  -1.251 1.781  H15 4KP 61 
4KP H16 H16 H 0 1 N N N 1.474  5.650  28.335 -4.919  0.455  1.710  H16 4KP 62 
4KP H17 H17 H 0 1 N N N 0.667  7.515  24.855 -2.048  -0.572 1.368  H17 4KP 63 
4KP H18 H18 H 0 1 N N N 2.016  6.484  25.442 -2.550  1.135  1.297  H18 4KP 64 
4KP H19 H19 H 0 1 N N N -1.619 -0.423 28.493 -10.872 -2.375 3.532  H19 4KP 65 
4KP H20 H20 H 0 1 N N N 0.669  0.520  28.356 -11.024 -2.502 1.078  H20 4KP 66 
4KP H21 H21 H 0 1 N N N 1.000  2.970  28.203 -9.083  -1.890 -0.309 H21 4KP 67 
4KP H22 H22 H 0 1 N N N -3.252 3.540  28.386 -6.837  -1.030 3.213  H22 4KP 68 
4KP H23 H23 H 0 1 N N N -3.584 1.087  28.515 -8.779  -1.638 4.600  H23 4KP 69 
4KP H24 H24 H 0 1 N N N -1.308 7.904  33.258 -8.086  4.493  0.315  H24 4KP 70 
4KP H25 H25 H 0 1 N N N -1.650 9.209  31.180 -9.723  2.685  -0.027 H25 4KP 71 
4KP H26 H26 H 0 1 N N N -1.496 8.097  28.976 -8.983  0.337  -0.027 H26 4KP 72 
4KP H27 H27 H 0 1 N N N -0.658 4.372  30.925 -4.968  1.603  0.656  H27 4KP 73 
4KP H28 H28 H 0 1 N N N -0.811 5.482  33.133 -5.708  3.952  0.651  H28 4KP 74 
4KP H29 H29 H 0 1 N N N -4.782 6.830  24.225 -6.774  -1.084 -5.385 H29 4KP 75 
4KP H30 H30 H 0 1 N N N -4.952 7.765  26.512 -8.010  -2.724 -4.026 H30 4KP 76 
4KP H31 H31 H 0 1 N N N -3.316 7.105  28.252 -7.835  -2.669 -1.570 H31 4KP 77 
4KP H32 H32 H 0 1 N N N -1.333 4.580  25.411 -5.188  0.665  -1.833 H32 4KP 78 
4KP H33 H33 H 0 1 N N N -2.969 5.232  23.669 -5.359  0.606  -4.289 H33 4KP 79 
4KP H34 H34 H 0 1 N N N 8.744  2.711  20.255 8.927   -2.759 4.114  H34 4KP 80 
4KP H35 H35 H 0 1 N N N ?      ?      ?      -5.925  -2.359 0.313  H35 4KP 81 
# 
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 
4KP O1  C12 SING N N 1  
4KP O1  C11 SING N N 2  
4KP C12 O2  SING N N 3  
4KP C6  C11 DOUB Y N 4  
4KP C6  C7  SING Y N 5  
4KP C11 C10 SING Y N 6  
4KP I1  C7  SING N N 7  
4KP O2  C10 SING N N 8  
4KP C7  C8  DOUB Y N 9  
4KP C10 C9  DOUB Y N 10 
4KP C8  C9  SING Y N 11 
4KP C8  S1  SING N N 12 
4KP S1  C3  SING N N 13 
4KP C3  N4  DOUB Y N 14 
4KP C3  N5  SING Y N 15 
4KP N4  C4  SING Y N 16 
4KP C36 C31 DOUB Y N 17 
4KP C36 C35 SING Y N 18 
4KP N5  C13 SING N N 19 
4KP N5  C5  SING Y N 20 
4KP C4  C1  DOUB Y N 21 
4KP C4  C5  SING Y N 22 
4KP N1  C1  SING N N 23 
4KP C31 C32 SING Y N 24 
4KP C13 C14 SING N N 25 
4KP C1  N2  SING Y N 26 
4KP C5  N3  DOUB Y N 27 
4KP C35 C34 DOUB Y N 28 
4KP C18 C15 SING N N 29 
4KP C18 C16 SING N N 30 
4KP C15 C14 SING N N 31 
4KP C32 C33 DOUB Y N 32 
4KP N2  C2  DOUB Y N 33 
4KP C34 C33 SING Y N 34 
4KP C34 P1  SING N N 35 
4KP N3  C2  SING Y N 36 
4KP C16 C17 SING N N 37 
4KP C17 P1  SING N N 38 
4KP P1  C22 SING N N 39 
4KP P1  C28 SING N N 40 
4KP C21 C22 DOUB Y N 41 
4KP C21 C20 SING Y N 42 
4KP C22 C23 SING Y N 43 
4KP C20 C19 DOUB Y N 44 
4KP C23 C24 DOUB Y N 45 
4KP C19 C24 SING Y N 46 
4KP C28 C27 DOUB Y N 47 
4KP C28 C29 SING Y N 48 
4KP C27 C26 SING Y N 49 
4KP C29 C30 DOUB Y N 50 
4KP C26 C25 DOUB Y N 51 
4KP C30 C25 SING Y N 52 
4KP C2  H1  SING N N 53 
4KP N1  H2  SING N N 54 
4KP N1  H3  SING N N 55 
4KP C6  H4  SING N N 56 
4KP C9  H5  SING N N 57 
4KP C12 H6  SING N N 58 
4KP C13 H7  SING N N 59 
4KP C13 H8  SING N N 60 
4KP C14 H9  SING N N 61 
4KP C14 H10 SING N N 62 
4KP C15 H11 SING N N 63 
4KP C15 H12 SING N N 64 
4KP C16 H13 SING N N 65 
4KP C16 H14 SING N N 66 
4KP C17 H15 SING N N 67 
4KP C17 H16 SING N N 68 
4KP C18 H17 SING N N 69 
4KP C18 H18 SING N N 70 
4KP C19 H19 SING N N 71 
4KP C20 H20 SING N N 72 
4KP C21 H21 SING N N 73 
4KP C23 H22 SING N N 74 
4KP C24 H23 SING N N 75 
4KP C25 H24 SING N N 76 
4KP C26 H25 SING N N 77 
4KP C27 H26 SING N N 78 
4KP C29 H27 SING N N 79 
4KP C30 H28 SING N N 80 
4KP C31 H29 SING N N 81 
4KP C32 H30 SING N N 82 
4KP C33 H31 SING N N 83 
4KP C35 H32 SING N N 84 
4KP C36 H33 SING N N 85 
4KP C12 H34 SING N N 86 
4KP P1  H35 SING N N 87 
# 
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 
4KP SMILES           ACDLabs              12.01 "c1(ncnc2c1nc(n2CCCCCCP(c3ccccc3)(c4ccccc4)c5ccccc5)Sc6c(cc7c(c6)OCO7)I)N" 
4KP InChI            InChI                1.03  
"InChI=1S/C36H35IN5O2PS/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19,22-24,45H,1-2,12-13,20-21,25H2,(H2,38,39,40)" 
4KP InChIKey         InChI                1.03  XFZHUJRJLSACIB-UHFFFAOYSA-N 
4KP SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12" 
4KP SMILES           CACTVS               3.385 "Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12" 
4KP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7" 
4KP SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7" 
# 
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 
4KP "SYSTEMATIC NAME" ACDLabs              12.01 "8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine" 
4KP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]purin-6-amine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4KP "Create component" 2015-04-01 RCSB 
4KP "Initial release"  2015-04-22 RCSB 
# 
