data_KYH # _chem_comp.id KYH _chem_comp.name "1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H32 N10 O3" _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 436.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYH _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 6S7B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KYH C13 C1 C 0 1 Y N N -52.370 23.063 -12.802 4.711 -0.699 -1.551 C13 KYH 1 KYH C17 C2 C 0 1 N N R -50.558 28.189 -14.202 0.116 0.435 1.815 C17 KYH 2 KYH C15 C3 C 0 1 Y N N -51.263 24.336 -14.240 2.896 0.449 -1.251 C15 KYH 3 KYH C11 C4 C 0 1 Y N N -53.107 22.080 -12.037 5.910 -1.301 -1.968 C11 KYH 4 KYH C22 C5 C 0 1 N N N -53.027 32.178 -14.314 -1.648 4.719 -1.353 C22 KYH 5 KYH C20 C6 C 0 1 N N N -52.195 29.975 -15.407 -2.238 2.736 0.049 C20 KYH 6 KYH C21 C7 C 0 1 N N N -51.843 31.440 -15.013 -1.157 3.367 -0.831 C21 KYH 7 KYH C24 C8 C 0 1 N N N -51.555 29.103 -17.586 -2.847 0.659 1.133 C24 KYH 8 KYH C25 C9 C 0 1 N N N -51.133 30.156 -18.664 -3.762 0.225 -0.014 C25 KYH 9 KYH C27 C10 C 0 1 N N N -51.342 30.382 -21.216 -5.827 -1.051 -0.605 C27 KYH 10 KYH N28 N1 N 0 1 N N N -50.214 31.209 -21.756 -6.928 -1.858 -0.073 N28 KYH 11 KYH C02 C11 C 0 1 N N S -49.179 27.729 -13.618 1.208 0.680 2.874 C02 KYH 12 KYH C03 C12 C 0 1 N N R -49.329 26.515 -13.354 2.533 0.396 2.125 C03 KYH 13 KYH C05 C13 C 0 1 N N R -50.919 26.385 -12.914 2.054 -0.480 0.939 C05 KYH 14 KYH C07 C14 C 0 1 Y N N -52.100 24.266 -12.208 4.136 -1.132 -0.344 C07 KYH 15 KYH C09 C15 C 0 1 Y N N -53.206 23.582 -10.247 5.865 -2.624 -0.076 C09 KYH 16 KYH C18 C16 C 0 1 N N N -50.625 28.114 -15.627 -0.719 1.704 1.626 C18 KYH 17 KYH C26 C17 C 0 1 N N N -50.961 29.453 -20.026 -4.912 -0.618 0.542 C26 KYH 18 KYH C29 C18 C 0 1 N N N -49.213 30.692 -22.532 -7.883 -2.363 -0.923 C29 KYH 19 KYH N06 N2 N 0 1 Y N N -51.400 25.038 -13.122 2.994 -0.390 -0.181 N06 KYH 20 KYH N08 N3 N 0 1 Y N N -52.516 24.520 -10.913 4.742 -2.088 0.354 N08 KYH 21 KYH N10 N4 N 0 1 Y N N -53.495 22.387 -10.798 6.443 -2.249 -1.204 N10 KYH 22 KYH N12 N5 N 0 1 N N N -53.454 20.748 -12.592 6.523 -0.917 -3.148 N12 KYH 23 KYH N14 N6 N 0 1 Y N N -51.861 23.109 -14.070 3.902 0.263 -2.055 N14 KYH 24 KYH N19 N7 N 0 1 N N N -51.074 29.426 -16.225 -1.743 1.468 0.600 N19 KYH 25 KYH N23 N8 N 0 1 N N N -53.227 33.561 -14.846 -0.610 5.324 -2.197 N23 KYH 26 KYH N30 N9 N 0 1 N N N -49.149 29.396 -22.839 -7.806 -2.110 -2.272 N30 KYH 27 KYH N31 N10 N 0 1 N N N -48.270 31.479 -22.988 -8.863 -3.081 -0.449 N31 KYH 28 KYH O01 O1 O 0 1 N N N -48.888 28.580 -12.389 1.052 -0.222 3.972 O01 KYH 29 KYH O04 O2 O 0 1 N N N -48.493 25.970 -12.240 3.444 -0.326 2.956 O04 KYH 30 KYH O16 O3 O 0 1 N N N -51.567 27.222 -13.644 0.780 0.100 0.585 O16 KYH 31 KYH H1 H1 H 0 1 N N N -50.778 29.207 -13.849 -0.525 -0.389 2.127 H1 KYH 32 KYH H2 H2 H 0 1 N N N -50.764 24.673 -15.136 2.098 1.159 -1.411 H2 KYH 33 KYH H3 H3 H 0 1 N N N -53.949 31.600 -14.476 -2.555 4.573 -1.940 H3 KYH 34 KYH H4 H4 H 0 1 N N N -52.818 32.241 -13.236 -1.862 5.377 -0.511 H4 KYH 35 KYH H5 H5 H 0 1 N N N -53.125 29.961 -15.994 -2.484 3.415 0.865 H5 KYH 36 KYH H6 H6 H 0 1 N N N -52.325 29.367 -14.500 -3.130 2.549 -0.549 H6 KYH 37 KYH H7 H7 H 0 1 N N N -50.984 31.423 -14.326 -0.943 2.708 -1.672 H7 KYH 38 KYH H8 H8 H 0 1 N N N -51.572 31.994 -15.924 -0.250 3.513 -0.243 H8 KYH 39 KYH H9 H9 H 0 1 N N N -52.653 29.049 -17.563 -3.417 1.250 1.850 H9 KYH 40 KYH H10 H10 H 0 1 N N N -51.146 28.124 -17.877 -2.444 -0.224 1.630 H10 KYH 41 KYH H11 H11 H 0 1 N N N -50.182 30.622 -18.369 -4.165 1.107 -0.510 H11 KYH 42 KYH H12 H12 H 0 1 N N N -51.911 30.930 -18.746 -3.191 -0.366 -0.730 H12 KYH 43 KYH H13 H13 H 0 1 N N N -52.135 31.065 -20.876 -5.256 -1.643 -1.321 H13 KYH 44 KYH H14 H14 H 0 1 N N N -51.725 29.752 -22.032 -6.230 -0.169 -1.102 H14 KYH 45 KYH H15 H15 H 0 1 N N N -50.192 32.185 -21.539 -6.983 -2.036 0.879 H15 KYH 46 KYH H16 H16 H 0 1 N N N -48.402 27.916 -14.374 1.180 1.713 3.220 H16 KYH 47 KYH H17 H17 H 0 1 N N N -49.193 25.875 -14.238 2.984 1.321 1.767 H17 KYH 48 KYH H18 H18 H 0 1 N N N -50.978 26.636 -11.845 1.930 -1.517 1.253 H18 KYH 49 KYH H19 H19 H 0 1 N N N -53.539 23.791 -9.241 6.331 -3.398 0.515 H19 KYH 50 KYH H20 H20 H 0 1 N N N -51.340 27.327 -15.911 -1.202 1.964 2.568 H20 KYH 51 KYH H21 H21 H 0 1 N N N -49.629 27.864 -16.020 -0.071 2.522 1.312 H21 KYH 52 KYH H22 H22 H 0 1 N N N -51.607 28.563 -20.050 -4.509 -1.500 1.039 H22 KYH 53 KYH H23 H23 H 0 1 N N N -49.910 29.147 -20.137 -5.482 -0.026 1.258 H23 KYH 54 KYH H24 H24 H 0 1 N N N -53.968 20.226 -11.911 6.124 -0.224 -3.697 H24 KYH 55 KYH H25 H25 H 0 1 N N N -54.012 20.864 -13.414 7.350 -1.340 -3.425 H25 KYH 56 KYH H27 H27 H 0 1 N N N -53.993 33.994 -14.371 -0.911 6.219 -2.555 H27 KYH 57 KYH H28 H28 H 0 1 N N N -52.397 34.098 -14.698 0.260 5.410 -1.694 H28 KYH 58 KYH H30 H30 H 0 1 N N N -49.848 28.767 -22.499 -7.077 -1.576 -2.624 H30 KYH 59 KYH H31 H31 H 0 1 N N N -48.402 29.053 -23.409 -8.480 -2.467 -2.872 H31 KYH 60 KYH H32 H32 H 0 1 N N N -48.400 32.427 -22.697 -8.918 -3.259 0.503 H32 KYH 61 KYH H33 H33 H 0 1 N N N -48.055 28.321 -12.014 1.713 -0.112 4.668 H33 KYH 62 KYH H34 H34 H 0 1 N N N -48.683 25.047 -12.123 3.703 0.147 3.759 H34 KYH 63 # # 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 KYH N31 C29 DOUB N N 1 KYH N30 C29 SING N N 2 KYH C29 N28 SING N N 3 KYH N28 C27 SING N N 4 KYH C27 C26 SING N N 5 KYH C26 C25 SING N N 6 KYH C25 C24 SING N N 7 KYH C24 N19 SING N N 8 KYH N19 C18 SING N N 9 KYH N19 C20 SING N N 10 KYH C18 C17 SING N N 11 KYH C20 C21 SING N N 12 KYH C21 C22 SING N N 13 KYH N23 C22 SING N N 14 KYH C15 N14 DOUB Y N 15 KYH C15 N06 SING Y N 16 KYH C17 O16 SING N N 17 KYH C17 C02 SING N N 18 KYH N14 C13 SING Y N 19 KYH O16 C05 SING N N 20 KYH C02 C03 SING N N 21 KYH C02 O01 SING N N 22 KYH C03 C05 SING N N 23 KYH C03 O04 SING N N 24 KYH N06 C05 SING N N 25 KYH N06 C07 SING Y N 26 KYH C13 C07 DOUB Y N 27 KYH C13 C11 SING Y N 28 KYH N12 C11 SING N N 29 KYH C07 N08 SING Y N 30 KYH C11 N10 DOUB Y N 31 KYH N08 C09 DOUB Y N 32 KYH N10 C09 SING Y N 33 KYH C17 H1 SING N N 34 KYH C15 H2 SING N N 35 KYH C22 H3 SING N N 36 KYH C22 H4 SING N N 37 KYH C20 H5 SING N N 38 KYH C20 H6 SING N N 39 KYH C21 H7 SING N N 40 KYH C21 H8 SING N N 41 KYH C24 H9 SING N N 42 KYH C24 H10 SING N N 43 KYH C25 H11 SING N N 44 KYH C25 H12 SING N N 45 KYH C27 H13 SING N N 46 KYH C27 H14 SING N N 47 KYH N28 H15 SING N N 48 KYH C02 H16 SING N N 49 KYH C03 H17 SING N N 50 KYH C05 H18 SING N N 51 KYH C09 H19 SING N N 52 KYH C18 H20 SING N N 53 KYH C18 H21 SING N N 54 KYH C26 H22 SING N N 55 KYH C26 H23 SING N N 56 KYH N12 H24 SING N N 57 KYH N12 H25 SING N N 58 KYH N23 H27 SING N N 59 KYH N23 H28 SING N N 60 KYH N30 H30 SING N N 61 KYH N30 H31 SING N N 62 KYH N31 H32 SING N N 63 KYH O01 H33 SING N N 64 KYH O04 H34 SING N N 65 # # 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 KYH InChI InChI 1.03 "InChI=1S/C18H32N10O3/c19-4-3-7-27(6-2-1-5-23-18(21)22)8-11-13(29)14(30)17(31-11)28-10-26-12-15(20)24-9-25-16(12)28/h9-11,13-14,17,29-30H,1-8,19H2,(H2,20,24,25)(H4,21,22,23)/t11-,13-,14-,17-/m1/s1" KYH InChIKey InChI 1.03 BKVNLNYAEXQZIR-LSCFUAHRSA-N KYH SMILES_CANONICAL CACTVS 3.385 "NCCCN(CCCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" KYH SMILES CACTVS 3.385 "NCCCN(CCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" KYH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCCCCN(CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" KYH SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCCNC(=N)N)CCCN)O)O)N" # _pdbx_chem_comp_identifier.comp_id KYH _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 "1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KYH "Create component" 2019-07-04 EBI KYH "Initial release" 2020-03-04 RCSB ##