data_N69 # _chem_comp.id N69 _chem_comp.name "6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "INHIBITOR OF CDK2" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 289.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N69 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 N69 N2 N2 N 0 1 N N N 40.301 -10.082 15.034 -0.668 -4.094 -0.418 N2 N69 1 N69 C2 C2 C 0 1 Y N N 39.732 -10.137 13.820 -0.933 -2.746 -0.239 C2 N69 2 N69 N1 N1 N 0 1 Y N N 40.299 -9.378 12.850 0.083 -1.911 -0.062 N1 N69 3 N69 N3 N3 N 0 1 Y N N 38.627 -10.903 13.584 -2.190 -2.335 -0.251 N3 N69 4 N69 C4 C4 C 0 1 Y N N 38.109 -10.893 12.343 -2.482 -1.050 -0.083 C4 N69 5 N69 N9 N9 N 0 1 Y N N 37.058 -11.567 11.916 -3.642 -0.318 -0.044 N9 N69 6 N69 C8 C8 C 0 1 Y N N 36.937 -11.228 10.581 -3.297 0.985 0.162 C8 N69 7 N69 C17 C17 C 0 1 N N N 35.855 -11.718 9.664 -4.270 2.131 0.271 C17 N69 8 N69 C19 C19 C 0 1 N N N 35.376 -13.131 9.939 -4.614 2.642 -1.129 C19 N69 9 N69 C18 C18 C 0 1 N N N 34.670 -10.782 9.825 -5.545 1.652 0.967 C18 N69 10 N69 C5 C5 C 0 1 Y N N 38.691 -10.094 11.282 -1.437 -0.130 0.107 C5 N69 11 N69 N7 N7 N 0 1 Y N N 37.904 -10.325 10.157 -2.003 1.095 0.246 N7 N69 12 N69 C6 C6 C 0 1 Y N N 39.801 -9.353 11.584 -0.119 -0.611 0.113 C6 N69 13 N69 O6 O6 O 0 1 N N N 40.463 -8.543 10.698 0.925 0.233 0.292 O6 N69 14 N69 C10 C10 C 0 1 N N N 40.500 -8.756 9.288 2.112 -0.562 0.245 C10 N69 15 N69 C11 C11 C 0 1 N N N 40.414 -7.400 8.598 3.335 0.336 0.442 C11 N69 16 N69 C12 C12 C 0 1 N N N 41.020 -7.429 7.198 4.595 -0.529 0.516 C12 N69 17 N69 C13 C13 C 0 1 N N N 40.811 -6.078 6.499 5.819 0.369 0.713 C13 N69 18 N69 C14 C14 C 0 1 N N N 41.378 -4.915 7.322 5.934 1.339 -0.465 C14 N69 19 N69 C15 C15 C 0 1 N N N 40.855 -4.924 8.759 4.674 2.204 -0.538 C15 N69 20 N69 C16 C16 C 0 1 N N N 41.043 -6.282 9.436 3.451 1.306 -0.736 C16 N69 21 N69 H2N1 1H2N H 0 0 N N N 40.001 -9.252 15.505 -1.398 -4.719 -0.549 H2N1 N69 22 N69 H2N2 2H2N H 0 0 N N N 41.296 -10.068 14.936 0.248 -4.413 -0.412 H2N2 N69 23 N69 H9 H9 H 0 1 N N N 36.476 -12.187 12.443 -4.543 -0.664 -0.145 H9 N69 24 N69 H17 H17 H 0 1 N N N 36.279 -11.731 8.649 -3.820 2.936 0.851 H17 N69 25 N69 H191 1H19 H 0 0 N N N 34.408 -13.095 10.460 -3.705 2.983 -1.625 H191 N69 26 N69 H192 2H19 H 0 0 N N N 36.113 -13.652 10.569 -5.064 1.837 -1.710 H192 N69 27 N69 H193 3H19 H 0 0 N N N 35.260 -13.671 8.988 -5.318 3.471 -1.051 H193 N69 28 N69 H181 1H18 H 0 0 N N N 33.766 -11.264 9.425 -5.996 0.847 0.386 H181 N69 29 N69 H182 2H18 H 0 0 N N N 34.863 -9.849 9.275 -5.300 1.288 1.965 H182 N69 30 N69 H183 3H18 H 0 0 N N N 34.523 -10.556 10.891 -6.249 2.481 1.045 H183 N69 31 N69 H101 1H10 H 0 0 N N N 39.658 -9.393 8.979 2.080 -1.311 1.036 H101 N69 32 N69 H102 2H10 H 0 0 N N N 41.438 -9.258 9.010 2.178 -1.059 -0.723 H102 N69 33 N69 H11 H11 H 0 1 N N N 39.342 -7.178 8.496 3.227 0.899 1.368 H11 N69 34 N69 H121 1H12 H 0 0 N N N 40.526 -8.217 6.610 4.513 -1.220 1.354 H121 N69 35 N69 H122 2H12 H 0 0 N N N 42.098 -7.634 7.275 4.704 -1.093 -0.411 H122 N69 36 N69 H131 1H13 H 0 0 N N N 39.729 -5.918 6.380 5.710 0.933 1.639 H131 N69 37 N69 H132 2H13 H 0 0 N N N 41.322 -6.102 5.525 6.717 -0.247 0.765 H132 N69 38 N69 H141 1H14 H 0 0 N N N 41.060 -3.974 6.848 6.806 1.979 -0.324 H141 N69 39 N69 H142 2H14 H 0 0 N N N 42.474 -5.002 7.346 6.043 0.775 -1.391 H142 N69 40 N69 H151 1H15 H 0 0 N N N 39.777 -4.708 8.728 4.565 2.767 0.388 H151 N69 41 N69 H152 2H15 H 0 0 N N N 41.405 -4.166 9.336 4.756 2.895 -1.377 H152 N69 42 N69 H161 1H16 H 0 0 N N N 42.120 -6.480 9.537 3.559 0.742 -1.662 H161 N69 43 N69 H162 2H16 H 0 0 N N N 40.560 -6.260 10.424 2.553 1.922 -0.788 H162 N69 44 # # 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 N69 N2 C2 SING N N 1 N69 N2 H2N1 SING N N 2 N69 N2 H2N2 SING N N 3 N69 C2 N1 DOUB Y N 4 N69 C2 N3 SING Y N 5 N69 N1 C6 SING Y N 6 N69 N3 C4 DOUB Y N 7 N69 C4 N9 SING Y N 8 N69 C4 C5 SING Y N 9 N69 N9 C8 SING Y N 10 N69 N9 H9 SING N N 11 N69 C8 C17 SING N N 12 N69 C8 N7 DOUB Y N 13 N69 C17 C19 SING N N 14 N69 C17 C18 SING N N 15 N69 C17 H17 SING N N 16 N69 C19 H191 SING N N 17 N69 C19 H192 SING N N 18 N69 C19 H193 SING N N 19 N69 C18 H181 SING N N 20 N69 C18 H182 SING N N 21 N69 C18 H183 SING N N 22 N69 C5 N7 SING Y N 23 N69 C5 C6 DOUB Y N 24 N69 C6 O6 SING N N 25 N69 O6 C10 SING N N 26 N69 C10 C11 SING N N 27 N69 C10 H101 SING N N 28 N69 C10 H102 SING N N 29 N69 C11 C12 SING N N 30 N69 C11 C16 SING N N 31 N69 C11 H11 SING N N 32 N69 C12 C13 SING N N 33 N69 C12 H121 SING N N 34 N69 C12 H122 SING N N 35 N69 C13 C14 SING N N 36 N69 C13 H131 SING N N 37 N69 C13 H132 SING N N 38 N69 C14 C15 SING N N 39 N69 C14 H141 SING N N 40 N69 C14 H142 SING N N 41 N69 C15 C16 SING N N 42 N69 C15 H151 SING N N 43 N69 C15 H152 SING N N 44 N69 C16 H161 SING N N 45 N69 C16 H162 SING N N 46 # # 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 N69 SMILES ACDLabs 10.04 "n2c(OCC1CCCCC1)c3nc(nc3nc2N)C(C)C" N69 SMILES_CANONICAL CACTVS 3.341 "CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1" N69 SMILES CACTVS 3.341 "CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1" N69 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3" N69 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3" N69 InChI InChI 1.03 "InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)" N69 InChIKey InChI 1.03 JABXNQUXGJTKRO-UHFFFAOYSA-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 N69 "SYSTEMATIC NAME" ACDLabs 10.04 "6-(cyclohexylmethoxy)-8-(1-methylethyl)-9H-purin-2-amine" N69 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(cyclohexylmethoxy)-8-propan-2-yl-9H-purin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N69 "Create component" 2004-09-20 EBI N69 "Modify descriptor" 2011-06-04 RCSB N69 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N69 _pdbx_chem_comp_synonyms.name "INHIBITOR OF CDK2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##