data_KYE # _chem_comp.id KYE _chem_comp.name "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H34 N10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-04 _chem_comp.pdbx_modified_date 2020-02-28 _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 494.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYE _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 6S71 _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 KYE C02 C1 C 0 1 N N S -11.137 27.098 -13.600 -0.851 3.511 0.338 C02 KYE 1 KYE C03 C2 C 0 1 N N R -11.284 25.880 -13.394 -2.318 3.065 0.148 C03 KYE 2 KYE C05 C3 C 0 1 N N R -12.830 25.767 -12.864 -2.204 1.624 -0.397 C05 KYE 3 KYE C07 C4 C 0 1 Y N N -13.958 23.728 -12.041 -4.547 0.667 -0.334 C07 KYE 4 KYE C09 C5 C 0 1 Y N N -14.703 23.018 -10.000 -6.469 0.872 -1.577 C09 KYE 5 KYE C11 C6 C 0 1 Y N N -15.019 21.640 -11.792 -6.545 -0.556 0.235 C11 KYE 6 KYE C13 C7 C 0 1 Y N N -14.393 22.607 -12.611 -5.203 -0.243 0.511 C13 KYE 7 KYE C15 C8 C 0 1 Y N N -13.512 23.809 -14.136 -3.176 -0.021 1.250 C15 KYE 8 KYE C17 C9 C 0 1 N N R -12.534 27.646 -14.025 -0.024 2.288 -0.115 C17 KYE 9 KYE C18 C10 C 0 1 N N N -12.507 27.954 -15.404 1.215 2.125 0.767 C18 KYE 10 KYE C20 C11 C 0 1 N N N -13.214 30.290 -14.976 3.421 1.128 0.717 C20 KYE 11 KYE C21 C12 C 0 1 N N N -14.556 31.011 -14.964 4.102 2.270 -0.040 C21 KYE 12 KYE C22 C13 C 0 1 N N S -14.807 31.843 -13.729 5.587 2.311 0.326 C22 KYE 13 KYE C23 C14 C 0 1 N N N -13.687 32.865 -13.531 6.282 3.354 -0.510 C23 KYE 14 KYE C27 C15 C 0 1 N N N -13.003 29.609 -17.160 1.454 -0.283 0.678 C27 KYE 15 KYE C28 C16 C 0 1 N N N -13.272 28.570 -18.236 2.196 -1.418 -0.031 C28 KYE 16 KYE C29 C17 C 0 1 N N N -13.542 29.170 -19.603 1.599 -2.761 0.395 C29 KYE 17 KYE C30 C18 C 0 1 N N N -12.326 29.698 -20.348 2.341 -3.896 -0.314 C30 KYE 18 KYE C31 C19 C 0 1 N N N -12.760 30.892 -21.190 1.744 -5.239 0.111 C31 KYE 19 KYE C33 C20 C 0 1 N N N -11.742 32.902 -21.999 2.091 -7.632 -0.339 C33 KYE 20 KYE N06 N1 N 0 1 Y N N -13.400 24.459 -13.001 -3.270 0.784 0.155 N06 KYE 21 KYE N08 N2 N 0 1 Y N N -14.117 23.912 -10.736 -5.213 1.195 -1.356 N08 KYE 22 KYE N10 N3 N 0 1 Y N N -15.156 21.903 -10.514 -7.128 0.022 -0.810 N10 KYE 23 KYE N12 N4 N 0 1 N N N -15.493 20.403 -12.371 -7.243 -1.446 1.033 N12 KYE 24 KYE N14 N5 N 0 1 Y N N -14.107 22.675 -13.908 -4.311 -0.624 1.457 N14 KYE 25 KYE N19 N6 N 0 1 N N N -13.332 29.105 -15.830 2.027 1.007 0.270 N19 KYE 26 KYE N26 N7 N 0 1 N N N -16.033 32.531 -13.938 5.731 2.647 1.749 N26 KYE 27 KYE N32 N8 N 0 1 N N N -11.711 31.585 -21.894 2.455 -6.326 -0.567 N32 KYE 28 KYE N34 N9 N 0 1 N N N -12.697 33.613 -21.456 2.758 -8.652 -0.976 N34 KYE 29 KYE N35 N10 N 0 1 N N N -10.818 33.540 -22.654 1.114 -7.904 0.480 N35 KYE 30 KYE O01 O1 O 0 1 N N N -10.741 27.922 -12.427 -0.562 4.644 -0.484 O01 KYE 31 KYE O04 O2 O 0 1 N N N -10.346 25.291 -12.432 -2.979 3.908 -0.797 O04 KYE 32 KYE O16 O3 O 0 1 N N N -13.456 26.532 -13.634 -0.912 1.161 0.051 O16 KYE 33 KYE O24 O4 O 0 1 N N N -12.439 32.494 -13.637 6.521 4.442 -0.043 O24 KYE 34 KYE O25 O5 O 0 1 N N N -13.937 34.161 -13.435 6.636 3.074 -1.775 O25 KYE 35 KYE H1 H1 H 0 1 N N N -10.435 27.301 -14.422 -0.654 3.741 1.385 H1 KYE 36 KYE H2 H2 H 0 1 N N N -11.233 25.299 -14.327 -2.845 3.072 1.102 H2 KYE 37 KYE H3 H3 H 0 1 N N N -12.850 26.088 -11.812 -2.249 1.627 -1.487 H3 KYE 38 KYE H4 H4 H 0 1 N N N -14.819 23.198 -8.941 -6.981 1.319 -2.416 H4 KYE 39 KYE H5 H5 H 0 1 N N N -13.168 24.158 -15.098 -2.290 -0.143 1.856 H5 KYE 40 KYE H6 H6 H 0 1 N N N -12.761 28.541 -13.428 0.265 2.391 -1.161 H6 KYE 41 KYE H7 H7 H 0 1 N N N -12.858 27.068 -15.953 1.803 3.042 0.740 H7 KYE 42 KYE H8 H8 H 0 1 N N N -11.464 28.168 -15.680 0.906 1.921 1.793 H8 KYE 43 KYE H9 H9 H 0 1 N N N -12.947 29.986 -13.953 3.949 0.195 0.520 H9 KYE 44 KYE H10 H10 H 0 1 N N N -12.437 30.959 -15.374 3.442 1.338 1.787 H10 KYE 45 KYE H11 H11 H 0 1 N N N -14.598 31.675 -15.840 3.996 2.108 -1.113 H11 KYE 46 KYE H12 H12 H 0 1 N N N -15.353 30.256 -15.038 3.634 3.216 0.232 H12 KYE 47 KYE H13 H13 H 0 1 N N N -14.867 31.189 -12.847 6.035 1.335 0.136 H13 KYE 48 KYE H14 H14 H 0 1 N N N -11.937 29.881 -17.185 0.398 -0.314 0.406 H14 KYE 49 KYE H15 H15 H 0 1 N N N -13.614 30.501 -17.365 1.555 -0.400 1.757 H15 KYE 50 KYE H16 H16 H 0 1 N N N -14.149 27.978 -17.936 2.095 -1.301 -1.109 H16 KYE 51 KYE H17 H17 H 0 1 N N N -12.394 27.912 -18.312 3.251 -1.387 0.241 H17 KYE 52 KYE H18 H18 H 0 1 N N N -14.246 30.005 -19.472 1.700 -2.878 1.474 H18 KYE 53 KYE H19 H19 H 0 1 N N N -14.008 28.393 -20.226 0.544 -2.792 0.123 H19 KYE 54 KYE H20 H20 H 0 1 N N N -11.919 28.911 -21.000 2.240 -3.779 -1.393 H20 KYE 55 KYE H21 H21 H 0 1 N N N -11.556 30.011 -19.628 3.396 -3.865 -0.042 H21 KYE 56 KYE H22 H22 H 0 1 N N N -13.250 31.615 -20.521 1.845 -5.357 1.190 H22 KYE 57 KYE H23 H23 H 0 1 N N N -13.484 30.532 -21.935 0.689 -5.270 -0.160 H23 KYE 58 KYE H24 H24 H 0 1 N N N -15.910 19.839 -11.658 -8.169 -1.654 0.831 H24 KYE 59 KYE H25 H25 H 0 1 N N N -16.172 20.604 -13.077 -6.807 -1.861 1.793 H25 KYE 60 KYE H27 H27 H 0 1 N N N -16.238 33.097 -13.140 5.323 3.548 1.950 H27 KYE 61 KYE H28 H28 H 0 1 N N N -15.955 33.113 -14.748 5.329 1.929 2.333 H28 KYE 62 KYE H30 H30 H 0 1 N N N -10.959 31.069 -22.304 3.182 -6.124 -1.176 H30 KYE 63 KYE H31 H31 H 0 1 N N N -13.429 33.161 -20.946 3.485 -8.450 -1.585 H31 KYE 64 KYE H32 H32 H 0 1 N N N -12.695 34.608 -21.551 2.502 -9.574 -0.815 H32 KYE 65 KYE H33 H33 H 0 1 N N N -10.972 34.528 -22.652 0.858 -8.825 0.640 H33 KYE 66 KYE H34 H34 H 0 1 N N N -9.890 27.639 -12.113 -1.096 5.424 -0.282 H34 KYE 67 KYE H35 H35 H 0 1 N N N -10.530 24.364 -12.337 -3.025 4.837 -0.532 H35 KYE 68 KYE H36 H36 H 0 1 N N N -13.120 34.644 -13.460 7.079 3.775 -2.272 H36 KYE 69 # # 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 KYE N35 C33 DOUB N N 1 KYE C33 N32 SING N N 2 KYE C33 N34 SING N N 3 KYE N32 C31 SING N N 4 KYE C31 C30 SING N N 5 KYE C30 C29 SING N N 6 KYE C29 C28 SING N N 7 KYE C28 C27 SING N N 8 KYE C27 N19 SING N N 9 KYE N19 C18 SING N N 10 KYE N19 C20 SING N N 11 KYE C18 C17 SING N N 12 KYE C20 C21 SING N N 13 KYE C21 C22 SING N N 14 KYE C15 N14 DOUB Y N 15 KYE C15 N06 SING Y N 16 KYE C17 O16 SING N N 17 KYE C17 C02 SING N N 18 KYE N26 C22 SING N N 19 KYE N14 C13 SING Y N 20 KYE C22 C23 SING N N 21 KYE O24 C23 DOUB N N 22 KYE O16 C05 SING N N 23 KYE C02 C03 SING N N 24 KYE C02 O01 SING N N 25 KYE C23 O25 SING N N 26 KYE C03 C05 SING N N 27 KYE C03 O04 SING N N 28 KYE N06 C05 SING N N 29 KYE N06 C07 SING Y N 30 KYE C13 C07 DOUB Y N 31 KYE C13 C11 SING Y N 32 KYE N12 C11 SING N N 33 KYE C07 N08 SING Y N 34 KYE C11 N10 DOUB Y N 35 KYE N08 C09 DOUB Y N 36 KYE N10 C09 SING Y N 37 KYE C02 H1 SING N N 38 KYE C03 H2 SING N N 39 KYE C05 H3 SING N N 40 KYE C09 H4 SING N N 41 KYE C15 H5 SING N N 42 KYE C17 H6 SING N N 43 KYE C18 H7 SING N N 44 KYE C18 H8 SING N N 45 KYE C20 H9 SING N N 46 KYE C20 H10 SING N N 47 KYE C21 H11 SING N N 48 KYE C21 H12 SING N N 49 KYE C22 H13 SING N N 50 KYE C27 H14 SING N N 51 KYE C27 H15 SING N N 52 KYE C28 H16 SING N N 53 KYE C28 H17 SING N N 54 KYE C29 H18 SING N N 55 KYE C29 H19 SING N N 56 KYE C30 H20 SING N N 57 KYE C30 H21 SING N N 58 KYE C31 H22 SING N N 59 KYE C31 H23 SING N N 60 KYE N12 H24 SING N N 61 KYE N12 H25 SING N N 62 KYE N26 H27 SING N N 63 KYE N26 H28 SING N N 64 KYE N32 H30 SING N N 65 KYE N34 H31 SING N N 66 KYE N34 H32 SING N N 67 KYE N35 H33 SING N N 68 KYE O01 H34 SING N N 69 KYE O04 H35 SING N N 70 KYE O25 H36 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 KYE InChI InChI 1.03 "InChI=1S/C20H34N10O5/c21-11(19(33)34)4-7-29(6-3-1-2-5-25-20(23)24)8-12-14(31)15(32)18(35-12)30-10-28-13-16(22)26-9-27-17(13)30/h9-12,14-15,18,31-32H,1-8,21H2,(H,33,34)(H2,22,26,27)(H4,23,24,25)/t11-,12+,14+,15+,18+/m0/s1" KYE InChIKey InChI 1.03 GXIQEXLEUJCLEV-URQYDQELSA-N KYE SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CCCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O" KYE SMILES CACTVS 3.385 "N[CH](CCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O" KYE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" KYE SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCCNC(=N)N)CCC(C(=O)O)N)O)O)N" # _pdbx_chem_comp_identifier.comp_id KYE _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~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic 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 KYE "Create component" 2019-07-04 PDBE KYE "Initial release" 2020-03-04 RCSB ##