data_SLQ # _chem_comp.id SLQ _chem_comp.name "(2S)-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 2010-02-22 _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 SLQ _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 3LQ5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SLQ N1 N1 N 0 1 Y N N 55.336 -17.504 -11.365 -2.023 -0.779 0.071 N1 SLQ 1 SLQ O1 O1 O 0 1 N N N 52.564 -20.630 -12.495 -4.059 -3.975 -2.009 O1 SLQ 2 SLQ C2 C2 C 0 1 Y N N 53.986 -17.467 -11.485 -3.350 -0.791 0.077 C2 SLQ 3 SLQ N2 N2 N 0 1 N N N 53.185 -18.583 -11.030 -4.007 -2.010 0.115 N2 SLQ 4 SLQ N3 N3 N 0 1 Y N N 53.386 -16.335 -11.937 -4.067 0.320 0.048 N3 SLQ 5 SLQ C4 C4 C 0 1 Y N N 54.122 -15.261 -12.274 -3.471 1.508 0.012 C4 SLQ 6 SLQ C5 C5 C 0 1 Y N N 55.473 -15.304 -12.161 -2.068 1.570 0.004 C5 SLQ 7 SLQ C6 C6 C 0 1 Y N N 56.067 -16.441 -11.700 -1.347 0.364 0.036 C6 SLQ 8 SLQ N6 N6 N 0 1 N N N 57.489 -16.504 -11.496 0.036 0.367 0.030 N6 SLQ 9 SLQ N7 N7 N 0 1 Y N N 55.961 -14.132 -12.560 -1.726 2.882 -0.036 N7 SLQ 10 SLQ C8 C8 C 0 1 Y N N 54.916 -13.357 -12.926 -2.804 3.610 -0.052 C8 SLQ 11 SLQ C9 C9 C 0 1 N N N 52.420 -13.606 -12.980 -5.304 3.254 -0.032 C9 SLQ 12 SLQ N9 N9 N 0 1 Y N N 53.781 -14.061 -12.744 -3.908 2.808 -0.024 N9 SLQ 13 SLQ "C1'" "C1'" C 0 1 Y N N 59.382 -17.839 -12.121 2.253 -0.621 0.050 "C1'" SLQ 14 SLQ C10 C10 C 0 1 N N N 51.679 -14.328 -14.104 -5.565 4.132 1.193 C10 SLQ 15 SLQ C11 C11 C 0 1 N N N 51.593 -13.467 -11.705 -5.575 4.060 -1.304 C11 SLQ 16 SLQ C12 C12 C 0 1 N N S 52.057 -19.299 -10.465 -3.238 -3.257 0.148 C12 SLQ 17 SLQ C13 C13 C 0 1 N N N 50.789 -18.439 -10.557 -4.081 -4.359 0.793 C13 SLQ 18 SLQ C14 C14 C 0 1 N N N 49.479 -19.114 -10.156 -4.344 -4.007 2.259 C14 SLQ 19 SLQ C15 C15 C 0 1 N N N 51.879 -20.558 -11.275 -2.869 -3.666 -1.280 C15 SLQ 20 SLQ C1B C1B C 0 1 Y N N 61.102 -19.734 -15.393 6.434 0.148 0.012 C1B SLQ 21 SLQ N1B N1B N 0 1 Y N N 61.824 -18.944 -16.267 7.085 0.303 1.157 N1B SLQ 22 SLQ "C2'" "C2'" C 0 1 Y N N 60.165 -17.110 -13.012 2.934 -0.459 1.243 "C2'" SLQ 23 SLQ C2B C2B C 0 1 Y N N 60.934 -21.108 -15.634 7.111 0.229 -1.204 C2B SLQ 24 SLQ "C3'" "C3'" C 0 1 Y N N 60.736 -17.767 -14.095 4.292 -0.210 1.236 "C3'" SLQ 25 SLQ C3B C3B C 0 1 Y N N 61.513 -21.667 -16.746 8.473 0.474 -1.200 C3B SLQ 26 SLQ "C4'" "C4'" C 0 1 Y N N 60.515 -19.137 -14.284 4.975 -0.121 0.025 "C4'" SLQ 27 SLQ C4B C4B C 0 1 Y N N 62.237 -20.874 -17.609 9.115 0.630 0.021 C4B SLQ 28 SLQ "C5'" "C5'" C 0 1 Y N N 59.706 -19.863 -13.383 4.283 -0.285 -1.173 "C5'" SLQ 29 SLQ C5B C5B C 0 1 Y N N 62.399 -19.498 -17.376 8.381 0.537 1.189 C5B SLQ 30 SLQ "C6'" "C6'" C 0 1 Y N N 59.125 -19.207 -12.289 2.926 -0.534 -1.155 "C6'" SLQ 31 SLQ "CA'" "CA'" C 0 1 N N N 58.725 -17.063 -11.009 0.771 -0.900 0.064 "CA'" SLQ 32 SLQ HO1 HO1 H 0 1 N N N 52.378 -21.462 -12.915 -3.900 -4.243 -2.924 HO1 SLQ 33 SLQ HN2 HN2 H 0 1 N N N 53.147 -19.038 -11.920 -4.977 -2.038 0.120 HN2 SLQ 34 SLQ HN6 HN6 H 0 1 N N N 57.734 -16.533 -12.465 0.519 1.208 0.004 HN6 SLQ 35 SLQ H8 H8 H 0 1 N N N 54.979 -12.346 -13.300 -2.823 4.689 -0.083 H8 SLQ 36 SLQ H9 H9 H 0 1 N N N 52.554 -12.584 -13.365 -5.963 2.386 -0.004 H9 SLQ 37 SLQ H10 H10 H 0 1 N N N 50.665 -13.913 -14.201 -5.372 3.558 2.099 H10 SLQ 38 SLQ H10A H10A H 0 0 N N N 52.224 -14.190 -15.050 -4.906 5.000 1.166 H10A SLQ 39 SLQ H10B H10B H 0 0 N N N 51.615 -15.401 -13.870 -6.604 4.464 1.188 H10B SLQ 40 SLQ H11 H11 H 0 1 N N N 50.581 -13.121 -11.960 -5.388 3.434 -2.177 H11 SLQ 41 SLQ H11A H11A H 0 0 N N N 51.531 -14.442 -11.200 -6.613 4.391 -1.310 H11A SLQ 42 SLQ H11B H11B H 0 0 N N N 52.072 -12.738 -11.035 -4.916 4.928 -1.332 H11B SLQ 43 SLQ H12 H12 H 0 1 N N N 52.236 -19.534 -9.405 -2.329 -3.107 0.729 H12 SLQ 44 SLQ H13 H13 H 0 1 N N N 50.930 -17.578 -9.887 -5.029 -4.448 0.264 H13 SLQ 45 SLQ H13A H13A H 0 0 N N N 50.685 -18.124 -11.606 -3.544 -5.306 0.738 H13A SLQ 46 SLQ H14 H14 H 0 1 N N N 48.650 -18.400 -10.264 -4.944 -4.793 2.718 H14 SLQ 47 SLQ H14A H14A H 0 0 N N N 49.301 -19.984 -10.806 -3.395 -3.918 2.787 H14A SLQ 48 SLQ H14B H14B H 0 0 N N N 49.543 -19.445 -9.109 -4.881 -3.060 2.314 H14B SLQ 49 SLQ H15 H15 H 0 1 N N N 50.806 -20.647 -11.502 -2.223 -4.543 -1.250 H15 SLQ 50 SLQ H15A H15A H 0 0 N N N 52.236 -21.394 -10.655 -2.346 -2.845 -1.769 H15A SLQ 51 SLQ "H2'" "H2'" H 0 1 N N N 60.326 -16.052 -12.864 2.403 -0.528 2.181 "H2'" SLQ 52 SLQ H2B H2B H 0 1 N N N 60.357 -21.716 -14.953 6.580 0.102 -2.135 H2B SLQ 53 SLQ "H3'" "H3'" H 0 1 N N N 61.352 -17.220 -14.793 4.823 -0.083 2.168 "H3'" SLQ 54 SLQ H3B H3B H 0 1 N N N 61.402 -22.723 -16.943 9.024 0.543 -2.126 H3B SLQ 55 SLQ H4B H4B H 0 1 N N N 62.689 -21.319 -18.483 10.177 0.822 0.058 H4B SLQ 56 SLQ "H5'" "H5'" H 0 1 N N N 59.536 -20.918 -13.536 4.808 -0.217 -2.115 "H5'" SLQ 57 SLQ H5B H5B H 0 1 N N N 62.968 -18.888 -18.062 8.878 0.658 2.141 H5B SLQ 58 SLQ "H6'" "H6'" H 0 1 N N N 58.495 -19.742 -11.593 2.389 -0.661 -2.083 "H6'" SLQ 59 SLQ "HA'" "HA'" H 0 1 N N N 59.392 -16.253 -10.678 0.513 -1.446 0.971 "HA'" SLQ 60 SLQ "HA'A" "HA'A" H 0 0 N N N 58.519 -17.733 -10.161 0.506 -1.497 -0.808 "HA'A" SLQ 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 SLQ N1 C2 DOUB Y N 1 SLQ N1 C6 SING Y N 2 SLQ O1 C15 SING N N 3 SLQ C2 N2 SING N N 4 SLQ C2 N3 SING Y N 5 SLQ N2 C12 SING N N 6 SLQ N3 C4 DOUB Y N 7 SLQ C4 C5 SING Y N 8 SLQ C4 N9 SING Y N 9 SLQ C5 C6 DOUB Y N 10 SLQ C5 N7 SING Y N 11 SLQ C6 N6 SING N N 12 SLQ N6 "CA'" SING N N 13 SLQ N7 C8 DOUB Y N 14 SLQ C8 N9 SING Y N 15 SLQ C9 N9 SING N N 16 SLQ C9 C10 SING N N 17 SLQ C9 C11 SING N N 18 SLQ "C1'" "C2'" DOUB Y N 19 SLQ "C1'" "C6'" SING Y N 20 SLQ "C1'" "CA'" SING N N 21 SLQ C12 C13 SING N N 22 SLQ C12 C15 SING N N 23 SLQ C13 C14 SING N N 24 SLQ C1B N1B DOUB Y N 25 SLQ C1B C2B SING Y N 26 SLQ C1B "C4'" SING Y N 27 SLQ N1B C5B SING Y N 28 SLQ "C2'" "C3'" SING Y N 29 SLQ C2B C3B DOUB Y N 30 SLQ "C3'" "C4'" DOUB Y N 31 SLQ C3B C4B SING Y N 32 SLQ "C4'" "C5'" SING Y N 33 SLQ C4B C5B DOUB Y N 34 SLQ "C5'" "C6'" DOUB Y N 35 SLQ O1 HO1 SING N N 36 SLQ N2 HN2 SING N N 37 SLQ N6 HN6 SING N N 38 SLQ C8 H8 SING N N 39 SLQ C9 H9 SING N N 40 SLQ C10 H10 SING N N 41 SLQ C10 H10A SING N N 42 SLQ C10 H10B SING N N 43 SLQ C11 H11 SING N N 44 SLQ C11 H11A SING N N 45 SLQ C11 H11B SING N N 46 SLQ C12 H12 SING N N 47 SLQ C13 H13 SING N N 48 SLQ C13 H13A SING N N 49 SLQ C14 H14 SING N N 50 SLQ C14 H14A SING N N 51 SLQ C14 H14B SING N N 52 SLQ C15 H15 SING N N 53 SLQ C15 H15A SING N N 54 SLQ "C2'" "H2'" SING N N 55 SLQ C2B H2B SING N N 56 SLQ "C3'" "H3'" SING N N 57 SLQ C3B H3B SING N N 58 SLQ C4B H4B SING N N 59 SLQ "C5'" "H5'" SING N N 60 SLQ C5B H5B SING N N 61 SLQ "C6'" "H6'" SING N N 62 SLQ "CA'" "HA'" SING N N 63 SLQ "CA'" "HA'A" 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 SLQ SMILES ACDLabs 12.01 "n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4" SLQ SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1" SLQ SMILES CACTVS 3.370 "CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1" SLQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4" SLQ SMILES "OpenEye OEToolkits" 1.7.0 "CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4" SLQ 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-/m0/s1" SLQ InChIKey InChI 1.03 HOCBJBNQIQQQGT-IBGZPJMESA-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 SLQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)benzyl]amino}-9H-purin-2-yl]amino}butan-1-ol" SLQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-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 SLQ "Create component" 2010-02-22 PDBJ SLQ "Modify aromatic_flag" 2011-06-04 RCSB SLQ "Modify descriptor" 2011-06-04 RCSB #