data_RC8 # _chem_comp.id RC8 _chem_comp.name "(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 431.533 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RC8 _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 3DDP _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 RC8 C2 C2 C 0 1 Y N N 5.583 25.157 23.660 3.351 0.789 -0.070 C2 RC8 1 RC8 C4 C4 C 0 1 Y N N 7.823 24.543 23.997 3.466 -1.512 -0.006 C4 RC8 2 RC8 C5 C5 C 0 1 Y N N 8.044 25.736 24.805 2.063 -1.570 -0.001 C5 RC8 3 RC8 C6 C6 C 0 1 Y N N 6.875 26.628 24.979 1.345 -0.361 -0.028 C6 RC8 4 RC8 C8 C8 C 0 1 Y N N 9.892 24.555 24.655 2.793 -3.612 0.045 C8 RC8 5 RC8 C9 C9 C 0 1 N N N 9.077 22.633 23.180 5.294 -3.262 0.031 C9 RC8 6 RC8 C10 C10 C 0 1 N N N 10.049 22.705 21.940 5.555 -4.135 -1.199 C10 RC8 7 RC8 C12 C12 C 0 1 N N R 4.323 23.791 22.140 3.246 3.254 -0.151 C12 RC8 8 RC8 C14 C14 C 0 1 N N N 5.648 24.047 20.006 4.358 3.993 -2.263 C14 RC8 9 RC8 O1 O1 O 0 1 N N N 2.226 23.703 23.350 4.064 3.978 2.004 O1 RC8 10 RC8 C15 C15 C 0 1 N N N 3.047 22.992 22.405 2.876 3.670 1.274 C15 RC8 11 RC8 C13 C13 C 0 1 N N N 4.348 24.358 20.713 4.093 4.351 -0.799 C13 RC8 12 RC8 N2 N2 N 0 1 N N N 4.399 24.873 23.103 4.012 2.005 -0.112 N2 RC8 13 RC8 N1 N1 N 0 1 Y N N 5.710 26.285 24.392 2.024 0.780 -0.067 N1 RC8 14 RC8 N9 N9 N 0 1 Y N N 8.972 23.888 23.951 3.899 -2.813 0.024 N9 RC8 15 RC8 C11 C11 C 0 1 N N N 9.259 21.305 24.023 5.561 -4.076 1.299 C11 RC8 16 RC8 N7 N7 N 0 1 Y N N 9.333 25.684 25.180 1.717 -2.881 0.031 N7 RC8 17 RC8 N3 N3 N 0 1 Y N N 6.606 24.303 23.464 4.065 -0.325 -0.041 N3 RC8 18 RC8 N6 N6 N 0 1 N N N 6.938 27.762 25.694 -0.038 -0.360 -0.024 N6 RC8 19 RC8 "CA'" "CA'" C 0 1 N N N 5.916 28.767 25.475 -0.770 0.908 -0.052 "CA'" RC8 20 RC8 "C1'" "C1'" C 0 1 Y N N 4.954 28.717 26.632 -2.252 0.634 -0.042 "C1'" RC8 21 RC8 "C6'" "C6'" C 0 1 Y N N 3.583 28.767 26.401 -2.931 0.475 -1.237 "C6'" RC8 22 RC8 "C5'" "C5'" C 0 1 Y N N 2.715 28.722 27.487 -4.288 0.223 -1.233 "C5'" RC8 23 RC8 "C4'" "C4'" C 0 1 Y N N 3.217 28.618 28.789 -4.974 0.130 -0.024 "C4'" RC8 24 RC8 "C3'" "C3'" C 0 1 Y N N 4.591 28.567 29.006 -4.284 0.291 1.177 "C3'" RC8 25 RC8 "C2'" "C2'" C 0 1 Y N N 5.458 28.617 27.929 -2.926 0.536 1.162 "C2'" RC8 26 RC8 C1B C1B C 0 1 Y N N 2.295 28.561 29.964 -6.433 -0.140 -0.014 C1B RC8 27 RC8 N1B N1B N 0 1 Y N N 2.793 28.752 31.207 -7.082 -0.292 -1.161 N1B RC8 28 RC8 C5B C5B C 0 1 Y N N 2.004 28.716 32.291 -8.376 -0.533 -1.196 C5B RC8 29 RC8 C4B C4B C 0 1 Y N N 0.639 28.470 32.154 -9.110 -0.637 -0.028 C4B RC8 30 RC8 C3B C3B C 0 1 Y N N 0.094 28.267 30.886 -8.471 -0.485 1.194 C3B RC8 31 RC8 C2B C2B C 0 1 Y N N 0.929 28.309 29.774 -7.109 -0.238 1.200 C2B RC8 32 RC8 H8 H8 H 0 1 N N N 10.919 24.248 24.788 2.809 -4.691 0.070 H8 RC8 33 RC8 H9 H9 H 0 1 N N N 8.061 22.545 22.767 5.955 -2.396 0.009 H9 RC8 34 RC8 H10 H10 H 0 1 N N N 9.459 22.722 21.012 5.364 -3.555 -2.102 H10 RC8 35 RC8 H10A H10A H 0 0 N N N 10.658 23.619 22.004 6.592 -4.469 -1.194 H10A RC8 36 RC8 H10B H10B H 0 0 N N N 10.708 21.824 21.939 4.893 -5.001 -1.177 H10B RC8 37 RC8 H12 H12 H 0 1 N N N 5.189 23.121 22.244 2.337 3.104 -0.734 H12 RC8 38 RC8 H14 H14 H 0 1 N N N 5.468 23.971 18.923 3.410 3.905 -2.793 H14 RC8 39 RC8 H14A H14A H 0 0 N N N 6.373 24.851 20.202 4.962 4.775 -2.724 H14A RC8 40 RC8 H14B H14B H 0 0 N N N 6.048 23.093 20.378 4.893 3.044 -2.313 H14B RC8 41 RC8 HO1 HO1 H 0 1 N N N 2.721 23.860 24.145 3.905 4.251 2.918 HO1 RC8 42 RC8 H15 H15 H 0 1 N N N 2.494 22.861 21.463 2.232 4.549 1.240 H15 RC8 43 RC8 H15A H15A H 0 0 N N N 3.309 22.006 22.815 2.349 2.852 1.766 H15A RC8 44 RC8 H13 H13 H 0 1 N N N 3.521 23.911 20.142 3.558 5.300 -0.748 H13 RC8 45 RC8 H13A H13A H 0 0 N N N 4.246 25.451 20.777 5.041 4.439 -0.269 H13A RC8 46 RC8 HN2 HN2 H 0 1 N N N 3.784 24.630 23.853 4.982 2.031 -0.115 HN2 RC8 47 RC8 H11 H11 H 0 1 N N N 9.301 20.441 23.343 4.900 -4.942 1.321 H11 RC8 48 RC8 H11A H11A H 0 0 N N N 10.193 21.363 24.601 6.598 -4.410 1.304 H11A RC8 49 RC8 H11B H11B H 0 0 N N N 8.409 21.188 24.711 5.375 -3.455 2.175 H11B RC8 50 RC8 HN6 HN6 H 0 1 N N N 6.879 27.498 26.657 -0.524 -1.200 -0.003 HN6 RC8 51 RC8 "HA'" "HA'" H 0 1 N N N 6.377 29.764 25.414 -0.504 1.500 0.823 "HA'" RC8 52 RC8 "HA'A" "HA'A" H 0 0 N N N 5.386 28.571 24.531 -0.509 1.459 -0.956 "HA'A" RC8 53 RC8 "H6'" "H6'" H 0 1 N N N 3.199 28.840 25.394 -2.399 0.548 -2.173 "H6'" RC8 54 RC8 "H5'" "H5'" H 0 1 N N N 1.648 28.768 27.324 -4.818 0.099 -2.166 "H5'" RC8 55 RC8 "H3'" "H3'" H 0 1 N N N 4.979 28.489 30.011 -4.811 0.220 2.117 "H3'" RC8 56 RC8 "H2'" "H2'" H 0 1 N N N 6.525 28.579 28.092 -2.390 0.657 2.091 "H2'" RC8 57 RC8 H5B H5B H 0 1 N N N 2.427 28.878 33.271 -8.871 -0.651 -2.148 H5B RC8 58 RC8 H4B H4B H 0 1 N N N 0.005 28.437 33.027 -10.172 -0.835 -0.067 H4B RC8 59 RC8 H3B H3B H 0 1 N N N -0.963 28.080 30.769 -9.023 -0.562 2.119 H3B RC8 60 RC8 H2B H2B H 0 1 N N N 0.532 28.150 28.782 -6.579 -0.118 2.134 H2B RC8 61 # 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 RC8 N2 C2 SING N N 1 RC8 N3 C2 DOUB Y N 2 RC8 C2 N1 SING Y N 3 RC8 N3 C4 SING Y N 4 RC8 N9 C4 SING Y N 5 RC8 C4 C5 DOUB Y N 6 RC8 C5 C6 SING Y N 7 RC8 C5 N7 SING Y N 8 RC8 N1 C6 DOUB Y N 9 RC8 C6 N6 SING N N 10 RC8 N9 C8 SING Y N 11 RC8 C8 N7 DOUB Y N 12 RC8 C8 H8 SING N N 13 RC8 C10 C9 SING N N 14 RC8 C9 N9 SING N N 15 RC8 C9 C11 SING N N 16 RC8 C9 H9 SING N N 17 RC8 C10 H10 SING N N 18 RC8 C10 H10A SING N N 19 RC8 C10 H10B SING N N 20 RC8 C13 C12 SING N N 21 RC8 C12 C15 SING N N 22 RC8 C12 N2 SING N N 23 RC8 C12 H12 SING N N 24 RC8 C14 C13 SING N N 25 RC8 C14 H14 SING N N 26 RC8 C14 H14A SING N N 27 RC8 C14 H14B SING N N 28 RC8 C15 O1 SING N N 29 RC8 O1 HO1 SING N N 30 RC8 C15 H15 SING N N 31 RC8 C15 H15A SING N N 32 RC8 C13 H13 SING N N 33 RC8 C13 H13A SING N N 34 RC8 N2 HN2 SING N N 35 RC8 C11 H11 SING N N 36 RC8 C11 H11A SING N N 37 RC8 C11 H11B SING N N 38 RC8 "CA'" N6 SING N N 39 RC8 N6 HN6 SING N N 40 RC8 "CA'" "C1'" SING N N 41 RC8 "CA'" "HA'" SING N N 42 RC8 "CA'" "HA'A" SING N N 43 RC8 "C6'" "C1'" DOUB Y N 44 RC8 "C1'" "C2'" SING Y N 45 RC8 "C6'" "C5'" SING Y N 46 RC8 "C6'" "H6'" SING N N 47 RC8 "C5'" "C4'" DOUB Y N 48 RC8 "C5'" "H5'" SING N N 49 RC8 "C4'" "C3'" SING Y N 50 RC8 "C4'" C1B SING Y N 51 RC8 "C2'" "C3'" DOUB Y N 52 RC8 "C3'" "H3'" SING N N 53 RC8 "C2'" "H2'" SING N N 54 RC8 C2B C1B DOUB Y N 55 RC8 C1B N1B SING Y N 56 RC8 N1B C5B DOUB Y N 57 RC8 C4B C5B SING Y N 58 RC8 C5B H5B SING N N 59 RC8 C3B C4B DOUB Y N 60 RC8 C4B H4B SING N N 61 RC8 C2B C3B SING Y N 62 RC8 C3B H3B SING N N 63 RC8 C2B H2B SING N N 64 # 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 RC8 SMILES ACDLabs 10.04 "n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4" RC8 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1" RC8 SMILES CACTVS 3.341 "CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1" RC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4" RC8 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4" RC8 InChI InChI 1.03 "InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1" RC8 InChIKey InChI 1.03 HOCBJBNQIQQQGT-LJQANCHMSA-N # 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 RC8 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol" RC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RC8 "Create component" 2008-06-10 RCSB RC8 "Modify aromatic_flag" 2011-06-04 RCSB RC8 "Modify descriptor" 2011-06-04 RCSB #