data_HFY # _chem_comp.id HFY _chem_comp.name "8-{[(2-chlorophenyl)methyl]amino}adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Cl N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-28 _chem_comp.pdbx_modified_date 2019-06-28 _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 406.824 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HFY _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 6DWS _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 HFY O3 O1 O 0 1 N N N -16.825 0.364 -7.847 -0.393 -2.060 1.878 O3 HFY 1 HFY C4 C1 C 0 1 N N N -17.630 3.659 -4.622 -4.202 -2.909 -0.950 C4 HFY 2 HFY C5 C2 C 0 1 Y N N -16.006 -0.568 -4.117 0.210 1.102 -0.259 C5 HFY 3 HFY C6 C3 C 0 1 Y N N -14.387 -1.899 -4.492 -1.303 2.649 -0.027 C6 HFY 4 HFY N1 N1 N 0 1 Y N N -15.506 -1.707 -3.683 0.021 2.395 -0.185 N1 HFY 5 HFY C7 C4 C 0 1 Y N N -13.452 -2.948 -4.574 -2.073 3.816 0.107 C7 HFY 6 HFY C8 C5 C 0 1 Y N N -12.386 -1.720 -6.229 -3.967 2.507 0.266 C8 HFY 7 HFY N2 N2 N 0 1 Y N N -12.431 -2.812 -5.454 -3.388 3.694 0.249 N2 HFY 8 HFY C9 C6 C 0 1 Y N N -14.231 -0.848 -5.377 -1.964 1.411 0.007 C9 HFY 9 HFY C10 C7 C 0 1 N N N -17.911 -0.652 -2.544 2.652 1.293 -0.525 C10 HFY 10 HFY C11 C8 C 0 1 Y N N -18.775 -1.854 -2.861 3.844 0.386 -0.695 C11 HFY 11 HFY C12 C9 C 0 1 Y N N -18.614 -3.060 -2.179 4.448 0.263 -1.931 C12 HFY 12 HFY N3 N3 N 0 1 Y N N -13.247 -0.701 -6.283 -3.283 1.387 0.160 N3 HFY 13 HFY C13 C10 C 0 1 Y N N -19.429 -4.153 -2.441 5.541 -0.568 -2.087 C13 HFY 14 HFY C14 C11 C 0 1 Y N N -20.427 -4.062 -3.390 6.030 -1.278 -1.007 C14 HFY 15 HFY C15 C12 C 0 1 Y N N -20.623 -2.876 -4.074 5.427 -1.156 0.231 C15 HFY 16 HFY N4 N4 N 0 1 N N N -13.593 -4.119 -3.945 -1.474 5.066 0.091 N4 HFY 17 HFY CL CL1 CL 0 0 N N N -20.122 -0.307 -4.626 3.578 -0.165 1.943 CL HFY 18 HFY C16 C13 C 0 1 Y N N -19.803 -1.791 -3.798 4.337 -0.319 0.389 C16 HFY 19 HFY N5 N5 N 0 1 N N N -17.181 -0.070 -3.662 1.435 0.486 -0.421 N5 HFY 20 HFY N N6 N 0 1 Y N N -15.290 0.003 -5.139 -0.988 0.452 -0.145 N HFY 21 HFY C C14 C 0 1 N N R -15.622 1.169 -5.935 -1.195 -0.998 -0.173 C HFY 22 HFY C1 C15 C 0 1 N N R -16.963 1.112 -6.650 -1.550 -1.518 1.237 C1 HFY 23 HFY C2 C16 C 0 1 N N S -17.188 2.598 -6.913 -2.594 -2.627 0.976 C2 HFY 24 HFY O2 O2 O 0 1 N N N -16.467 2.998 -8.067 -2.113 -3.888 1.447 O2 HFY 25 HFY C3 C17 C 0 1 N N R -16.599 3.259 -5.663 -2.745 -2.646 -0.561 C3 HFY 26 HFY O O3 O 0 1 N N N -15.674 2.303 -5.094 -2.341 -1.327 -0.988 O HFY 27 HFY O1 O4 O 0 1 N N N -18.502 2.576 -4.303 -4.300 -3.038 -2.369 O1 HFY 28 HFY H8 H1 H 0 1 N N N -16.687 -0.552 -7.635 -0.560 -2.401 2.767 H8 HFY 29 HFY H4 H2 H 0 1 N N N -17.109 3.979 -3.708 -4.544 -3.829 -0.477 H4 HFY 30 HFY H5 H3 H 0 1 N N N -18.228 4.495 -5.014 -4.822 -2.077 -0.617 H5 HFY 31 HFY H9 H4 H 0 1 N N N -11.541 -1.655 -6.899 -5.039 2.453 0.384 H9 HFY 32 HFY H14 H5 H 0 1 N N N -17.175 -0.959 -1.786 2.774 1.887 0.382 H14 HFY 33 HFY H13 H6 H 0 1 N N N -18.563 0.129 -2.127 2.576 1.957 -1.386 H13 HFY 34 HFY H15 H7 H 0 1 N N N -17.839 -3.145 -1.432 4.066 0.817 -2.776 H15 HFY 35 HFY H16 H8 H 0 1 N N N -19.282 -5.077 -1.901 6.013 -0.664 -3.054 H16 HFY 36 HFY H17 H9 H 0 1 N N N -21.054 -4.916 -3.598 6.884 -1.928 -1.129 H17 HFY 37 HFY H18 H10 H 0 1 N N N -21.405 -2.795 -4.814 5.812 -1.707 1.076 H18 HFY 38 HFY H11 H11 H 0 1 N N N -12.875 -4.747 -4.245 -0.513 5.142 -0.013 H11 HFY 39 HFY H10 H12 H 0 1 N N N -13.521 -3.978 -2.958 -2.017 5.864 0.184 H10 HFY 40 HFY H12 H13 H 0 1 N N N -16.997 0.879 -3.406 1.489 -0.482 -0.465 H12 HFY 41 HFY H H14 H 0 1 N N N -14.840 1.314 -6.694 -0.304 -1.500 -0.551 H HFY 42 HFY H1 H15 H 0 1 N N N -17.744 0.709 -5.989 -1.981 -0.720 1.841 H1 HFY 43 HFY H2 H16 H 0 1 N N N -18.263 2.818 -6.996 -3.543 -2.378 1.451 H2 HFY 44 HFY H7 H17 H 0 1 N N N -16.611 3.924 -8.226 -2.729 -4.621 1.309 H7 HFY 45 HFY H3 H18 H 0 1 N N N -16.050 4.160 -5.974 -2.093 -3.402 -0.998 H3 HFY 46 HFY H6 H19 H 0 1 N N N -19.133 2.858 -3.651 -5.198 -3.206 -2.688 H6 HFY 47 # # 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 HFY O2 C2 SING N N 1 HFY O3 C1 SING N N 2 HFY C2 C1 SING N N 3 HFY C2 C3 SING N N 4 HFY C1 C SING N N 5 HFY N3 C8 DOUB Y N 6 HFY N3 C9 SING Y N 7 HFY C8 N2 SING Y N 8 HFY C N SING N N 9 HFY C O SING N N 10 HFY C3 O SING N N 11 HFY C3 C4 SING N N 12 HFY N2 C7 DOUB Y N 13 HFY C9 N SING Y N 14 HFY C9 C6 DOUB Y N 15 HFY N C5 SING Y N 16 HFY CL C16 SING N N 17 HFY C4 O1 SING N N 18 HFY C7 C6 SING Y N 19 HFY C7 N4 SING N N 20 HFY C6 N1 SING Y N 21 HFY C5 N1 DOUB Y N 22 HFY C5 N5 SING N N 23 HFY C15 C16 DOUB Y N 24 HFY C15 C14 SING Y N 25 HFY C16 C11 SING Y N 26 HFY N5 C10 SING N N 27 HFY C14 C13 DOUB Y N 28 HFY C11 C10 SING N N 29 HFY C11 C12 DOUB Y N 30 HFY C13 C12 SING Y N 31 HFY O3 H8 SING N N 32 HFY C4 H4 SING N N 33 HFY C4 H5 SING N N 34 HFY C8 H9 SING N N 35 HFY C10 H14 SING N N 36 HFY C10 H13 SING N N 37 HFY C12 H15 SING N N 38 HFY C13 H16 SING N N 39 HFY C14 H17 SING N N 40 HFY C15 H18 SING N N 41 HFY N4 H11 SING N N 42 HFY N4 H10 SING N N 43 HFY N5 H12 SING N N 44 HFY C H SING N N 45 HFY C1 H1 SING N N 46 HFY C2 H2 SING N N 47 HFY O2 H7 SING N N 48 HFY C3 H3 SING N N 49 HFY O1 H6 SING N N 50 # # 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 HFY SMILES ACDLabs 12.01 "OC4C(n2c(nc1c(N)ncnc12)NCc3ccccc3Cl)OC(CO)C4O" HFY InChI InChI 1.03 "InChI=1S/C17H19ClN6O4/c18-9-4-2-1-3-8(9)5-20-17-23-11-14(19)21-7-22-15(11)24(17)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1" HFY InChIKey InChI 1.03 HXRSLQGBEUJHPP-XNIJJKJLSA-N HFY SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccccc4Cl)nc12" HFY SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccccc4Cl)nc12" HFY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl" HFY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl" # # 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 HFY "SYSTEMATIC NAME" ACDLabs 12.01 "8-{[(2-chlorophenyl)methyl]amino}adenosine" HFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[(2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HFY "Create component" 2018-06-28 RCSB HFY "Initial release" 2019-07-03 RCSB ##