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 #