data_N41 # _chem_comp.id N41 _chem_comp.name "4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-26 _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 366.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N41 _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 1OIY _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 N41 C2 C2 C 0 1 Y N N 7.881 43.698 49.518 -2.084 -0.029 -1.589 C2 N41 1 N41 C10 C10 C 0 1 N N N 4.820 45.489 51.616 1.485 0.389 -0.427 C10 N41 2 N41 C11 C11 C 0 1 N N N 3.945 46.081 52.715 2.936 0.559 0.027 C11 N41 3 N41 C12 C12 C 0 1 N N N 2.461 45.788 52.418 2.986 0.639 1.554 C12 N41 4 N41 C13 C13 C 0 1 N N N 1.501 46.003 53.611 4.437 0.808 2.009 C13 N41 5 N41 C14 C14 C 0 1 N N N 2.096 45.560 54.959 5.263 -0.388 1.533 C14 N41 6 N41 C15 C15 C 0 1 N N N 3.512 46.124 55.178 5.214 -0.468 0.006 C15 N41 7 N41 C16 C16 C 0 1 N N N 4.439 45.591 54.096 3.763 -0.637 -0.447 C16 N41 8 N41 C19 C19 C 0 1 Y N N 4.690 40.761 47.398 -1.046 -0.749 2.432 C19 N41 9 N41 C20 C20 C 0 1 Y N N 3.807 40.829 48.462 -1.821 -0.112 3.406 C20 N41 10 N41 C21 C21 C 0 1 Y N N 4.210 41.520 49.613 -2.999 0.543 3.038 C21 N41 11 N41 C22 C22 C 0 1 Y N N 5.467 42.126 49.717 -3.397 0.553 1.720 C22 N41 12 N41 N25 N25 N 0 1 N N N 1.867 39.666 49.484 -0.255 -0.757 5.170 N25 N41 13 N41 N1 N1 N 0 1 Y N N 6.878 44.404 50.133 -0.807 0.121 -1.264 N1 N41 14 N41 C6 C6 C 0 1 Y N N 7.125 45.448 50.966 0.136 0.166 -2.195 C6 N41 15 N41 O6 O6 O 0 1 N N N 6.094 46.150 51.550 1.439 0.314 -1.853 O6 N41 16 N41 C5 C5 C 0 1 Y N N 8.535 45.806 51.207 -0.242 0.061 -3.542 C5 N41 17 N41 N7 N7 N 0 1 Y N N 9.182 46.757 51.944 0.424 0.070 -4.723 N7 N41 18 N41 N9 N9 N 0 1 Y N N 10.814 45.453 50.850 -1.690 -0.167 -5.208 N9 N41 19 N41 C4 C4 C 0 1 Y N N 9.536 45.015 50.543 -1.608 -0.091 -3.840 C4 N41 20 N41 N3 N3 N 0 1 Y N N 9.197 44.006 49.722 -2.486 -0.131 -2.845 N3 N41 21 N41 N2 N2 N 0 1 N N N 7.580 42.646 48.692 -3.031 -0.075 -0.577 N2 N41 22 N41 C17 C17 C 0 1 Y N N 6.348 42.064 48.639 -2.627 -0.087 0.754 C17 N41 23 N41 C18 C18 C 0 1 Y N N 5.950 41.370 47.487 -1.452 -0.741 1.117 C18 N41 24 N41 C23 C23 C 0 1 N N N 2.422 40.208 48.382 -1.392 -0.125 4.817 C23 N41 25 N41 C8 C8 C 0 1 Y N N 10.538 46.519 51.702 -0.422 -0.063 -5.701 C8 N41 26 N41 O24 O24 O 0 1 N N N 1.816 40.255 47.314 -2.064 0.433 5.662 O24 N41 27 N41 H101 1H10 H 0 0 N N N 4.981 44.421 51.823 0.897 1.242 -0.089 H101 N41 28 N41 H102 2H10 H 0 0 N N N 4.307 45.626 50.653 1.076 -0.526 -0.002 H102 N41 29 N41 H11 H11 H 0 1 N N N 4.030 47.177 52.740 3.346 1.475 -0.398 H11 N41 30 N41 H121 1H12 H 0 0 N N N 2.140 46.448 51.599 2.397 1.491 1.892 H121 N41 31 N41 H122 2H12 H 0 0 N N N 2.403 44.719 52.166 2.576 -0.276 1.979 H122 N41 32 N41 H131 1H13 H 0 0 N N N 1.255 47.073 53.673 4.847 1.724 1.583 H131 N41 33 N41 H132 2H13 H 0 0 N N N 0.611 45.383 53.429 4.473 0.865 3.096 H132 N41 34 N41 H141 1H14 H 0 0 N N N 1.443 45.916 55.770 6.297 -0.267 1.857 H141 N41 35 N41 H142 2H14 H 0 0 N N N 2.164 44.462 54.956 4.854 -1.304 1.959 H142 N41 36 N41 H151 1H15 H 0 0 N N N 3.883 45.812 56.166 5.623 0.447 -0.418 H151 N41 37 N41 H152 2H15 H 0 0 N N N 3.482 47.222 55.129 5.802 -1.321 -0.331 H152 N41 38 N41 H161 1H16 H 0 0 N N N 4.436 44.491 54.118 3.353 -1.554 -0.022 H161 N41 39 N41 H162 2H16 H 0 0 N N N 5.461 45.956 54.273 3.727 -0.695 -1.535 H162 N41 40 N41 H19 H19 H 0 1 N N N 4.412 40.246 46.512 -0.135 -1.257 2.713 H19 N41 41 N41 H21 H21 H 0 1 N N N 3.539 41.586 50.433 -3.598 1.040 3.787 H21 N41 42 N41 H22 H22 H 0 1 N N N 5.747 42.629 50.609 -4.307 1.059 1.436 H22 N41 43 N41 H251 1H25 H 0 0 N N N 2.364 39.673 50.346 0.026 -0.766 6.098 H251 N41 44 N41 H252 2H25 H 0 0 N N N 0.961 39.259 49.436 0.278 -1.207 4.497 H252 N41 45 N41 H9 H9 H 0 1 N N N 11.693 45.101 50.544 -2.501 -0.274 -5.729 H9 N41 46 N41 H2 H2 H 0 1 N N N 8.297 42.289 48.101 -3.976 -0.098 -0.797 H2 N41 47 N41 H18 H18 H 0 1 N N N 6.617 41.304 46.664 -0.857 -1.237 0.365 H18 N41 48 N41 H8 H8 H 0 1 N N N 11.304 47.110 52.138 -0.161 -0.088 -6.748 H8 N41 49 # 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 N41 C2 N1 DOUB Y N 1 N41 C2 N3 SING Y N 2 N41 C2 N2 SING N N 3 N41 C10 C11 SING N N 4 N41 C10 O6 SING N N 5 N41 C10 H101 SING N N 6 N41 C10 H102 SING N N 7 N41 C11 C12 SING N N 8 N41 C11 C16 SING N N 9 N41 C11 H11 SING N N 10 N41 C12 C13 SING N N 11 N41 C12 H121 SING N N 12 N41 C12 H122 SING N N 13 N41 C13 C14 SING N N 14 N41 C13 H131 SING N N 15 N41 C13 H132 SING N N 16 N41 C14 C15 SING N N 17 N41 C14 H141 SING N N 18 N41 C14 H142 SING N N 19 N41 C15 C16 SING N N 20 N41 C15 H151 SING N N 21 N41 C15 H152 SING N N 22 N41 C16 H161 SING N N 23 N41 C16 H162 SING N N 24 N41 C19 C20 DOUB Y N 25 N41 C19 C18 SING Y N 26 N41 C19 H19 SING N N 27 N41 C20 C21 SING Y N 28 N41 C20 C23 SING N N 29 N41 C21 C22 DOUB Y N 30 N41 C21 H21 SING N N 31 N41 C22 C17 SING Y N 32 N41 C22 H22 SING N N 33 N41 N25 C23 SING N N 34 N41 N25 H251 SING N N 35 N41 N25 H252 SING N N 36 N41 N1 C6 SING Y N 37 N41 C6 O6 SING N N 38 N41 C6 C5 DOUB Y N 39 N41 C5 N7 SING Y N 40 N41 C5 C4 SING Y N 41 N41 N7 C8 DOUB Y N 42 N41 N9 C4 SING Y N 43 N41 N9 C8 SING Y N 44 N41 N9 H9 SING N N 45 N41 C4 N3 DOUB Y N 46 N41 N2 C17 SING N N 47 N41 N2 H2 SING N N 48 N41 C17 C18 DOUB Y N 49 N41 C18 H18 SING N N 50 N41 C23 O24 DOUB N N 51 N41 C8 H8 SING N N 52 # 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 N41 SMILES ACDLabs 10.04 "O=C(N)c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4" N41 SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1" N41 SMILES CACTVS 3.341 "NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1" N41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3" N41 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3" N41 InChI InChI 1.03 "InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)" N41 InChIKey InChI 1.03 RUUOIINPNMNPIU-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 N41 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide" N41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N41 "Create component" 2003-06-26 EBI N41 "Modify descriptor" 2011-06-04 RCSB #