data_I24 # _chem_comp.id I24 _chem_comp.name "2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C22 H28 F2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 446.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I24 _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 2VVT _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 I24 N1 N1 N 0 1 Y N N 8.864 50.270 72.435 8.864 50.270 72.435 N1 I24 1 I24 C2 C2 C 0 1 Y N N 9.507 49.688 73.439 9.507 49.688 73.439 C2 I24 2 I24 N3 N3 N 0 1 Y N N 9.536 50.164 74.682 9.536 50.164 74.682 N3 I24 3 I24 C4 C4 C 0 1 Y N N 8.878 51.295 74.991 8.878 51.295 74.991 C4 I24 4 I24 C5 C5 C 0 1 Y N N 8.211 51.406 72.679 8.211 51.406 72.679 C5 I24 5 I24 C6 C6 C 0 1 Y N N 8.192 51.957 73.971 8.192 51.957 73.971 C6 I24 6 I24 N7 N7 N 0 1 Y N N 7.449 53.114 73.929 7.449 53.114 73.929 N7 I24 7 I24 C8 C8 C 0 1 Y N N 7.039 53.271 72.703 7.039 53.271 72.703 C8 I24 8 I24 N9 N9 N 0 1 Y N N 7.476 52.236 71.900 7.476 52.236 71.900 N9 I24 9 I24 N10 N10 N 0 1 N N N 8.928 51.799 76.283 8.928 51.799 76.283 N10 I24 10 I24 O11 O11 O 0 1 N N N 10.166 48.522 73.233 10.166 48.522 73.233 O11 I24 11 I24 C12 C12 C 0 1 N N N 10.002 51.358 77.191 10.002 51.358 77.191 C12 I24 12 I24 C13 C13 C 0 1 N N N 9.718 51.746 78.644 9.718 51.746 78.644 C13 I24 13 I24 N14 N14 N 0 1 N N N 8.327 51.467 79.060 8.327 51.467 79.060 N14 I24 14 I24 C15 C15 C 0 1 N N N 8.011 50.040 78.801 8.011 50.040 78.801 C15 I24 15 I24 C16 C16 C 0 1 N N N 6.618 49.738 79.343 6.618 49.738 79.343 C16 I24 16 I24 O17 O17 O 0 1 N N N 6.719 49.816 80.767 6.719 49.816 80.767 O17 I24 17 I24 C18 C18 C 0 1 N N N 6.992 51.180 81.169 6.992 51.180 81.169 C18 I24 18 I24 C19 C19 C 0 1 N N N 8.283 51.715 80.521 8.283 51.715 80.521 C19 I24 19 I24 C20 C20 C 0 1 N N N 9.766 47.967 71.962 9.766 47.967 71.962 C20 I24 20 I24 C21 C21 C 0 1 N N N 8.505 47.123 72.079 8.505 47.123 72.079 C21 I24 21 I24 C22 C22 C 0 1 N N N 8.483 46.199 70.845 8.483 46.199 70.845 C22 I24 22 I24 C23 C23 C 0 1 N N N 7.149 45.461 70.853 7.149 45.461 70.853 C23 I24 23 I24 C24 C24 C 0 1 N N N 7.222 52.041 70.480 7.222 52.041 70.480 C24 I24 24 I24 C25 C25 C 0 1 Y N N 6.247 50.919 70.194 6.247 50.919 70.194 C25 I24 25 I24 C26 C26 C 0 1 Y N N 4.910 51.108 70.498 4.910 51.108 70.498 C26 I24 26 I24 C27 C27 C 0 1 Y N N 3.981 50.118 70.231 3.981 50.118 70.231 C27 I24 27 I24 C28 C28 C 0 1 Y N N 4.392 48.934 69.635 4.392 48.934 69.635 C28 I24 28 I24 C29 C29 C 0 1 Y N N 5.738 48.736 69.307 5.738 48.736 69.307 C29 I24 29 I24 C30 C30 C 0 1 Y N N 6.651 49.738 69.599 6.651 49.738 69.599 C30 I24 30 I24 F31 F31 F 0 1 N N N 4.571 52.280 71.073 4.571 52.280 71.073 F31 I24 31 I24 F32 F32 F 0 1 N N N 7.966 49.595 69.324 7.966 49.595 69.324 F32 I24 32 I24 H10 H10 H 0 1 N N N 9.026 52.790 76.194 9.026 52.790 76.194 H10 I24 33 I24 H8 H8 H 0 1 N N N 6.438 54.100 72.360 6.438 54.100 72.360 H8 I24 34 I24 H241 1H24 H 0 0 N N N 6.802 52.973 70.075 6.802 52.973 70.075 H241 I24 35 I24 H242 2H24 H 0 0 N N N 8.179 51.771 70.010 8.179 51.771 70.010 H242 I24 36 I24 H121 1H12 H 0 0 N N N 10.087 50.263 77.129 10.087 50.263 77.130 H121 I24 37 I24 H122 2H12 H 0 0 N N N 10.935 51.852 76.882 10.935 51.852 76.882 H122 I24 38 I24 H201 1H20 H 0 0 N N N 9.572 48.794 71.263 9.572 48.794 71.263 H201 I24 39 I24 H202 2H20 H 0 0 N N N 10.578 47.318 71.603 10.578 47.318 71.603 H202 I24 40 I24 H131 1H13 H 0 0 N N N 10.394 51.170 79.293 10.394 51.169 79.293 H131 I24 41 I24 H132 2H13 H 0 0 N N N 9.876 52.831 78.732 9.876 52.831 78.732 H132 I24 42 I24 H151 1H15 H 0 0 N N N 8.038 49.845 77.719 8.038 49.845 77.719 H151 I24 43 I24 H152 2H15 H 0 0 N N N 8.752 49.397 79.299 8.752 49.397 79.299 H152 I24 44 I24 H191 1H19 H 0 0 N N N 9.142 51.210 80.987 9.142 51.210 80.987 H191 I24 45 I24 H192 2H19 H 0 0 N N N 8.313 52.803 80.679 8.313 52.803 80.679 H192 I24 46 I24 H161 1H16 H 0 0 N N N 5.889 50.471 78.966 5.889 50.471 78.966 H161 I24 47 I24 H162 2H16 H 0 0 N N N 6.271 48.745 79.021 6.271 48.745 79.021 H162 I24 48 I24 H181 1H18 H 0 0 N N N 6.150 51.816 80.858 6.150 51.816 80.858 H181 I24 49 I24 H182 2H18 H 0 0 N N N 7.121 51.199 82.261 7.121 51.199 82.261 H182 I24 50 I24 H211 1H21 H 0 0 N N N 8.523 46.529 73.005 8.523 46.529 73.005 H211 I24 51 I24 H212 2H21 H 0 0 N N N 7.606 47.756 72.118 7.606 47.756 72.118 H212 I24 52 I24 H221 1H22 H 0 0 N N N 8.583 46.793 69.924 8.583 46.793 69.924 H221 I24 53 I24 H222 2H22 H 0 0 N N N 9.320 45.487 70.879 9.321 45.487 70.879 H222 I24 54 I24 H231 1H23 H 0 0 N N N 6.834 45.283 71.892 6.834 45.283 71.892 H231 I24 55 I24 H232 2H23 H 0 0 N N N 6.390 46.070 70.339 6.390 46.069 70.339 H232 I24 56 I24 H233 3H23 H 0 0 N N N 7.260 44.498 70.334 7.260 44.498 70.334 H233 I24 57 I24 H27 H27 H 0 1 N N N 2.942 50.266 70.485 2.942 50.266 70.485 H27 I24 58 I24 H28 H28 H 0 1 N N N 3.669 48.161 69.423 3.669 48.161 69.423 H28 I24 59 I24 H29 H29 H 0 1 N N N 6.060 47.819 68.835 6.060 47.819 68.835 H29 I24 60 # 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 I24 N1 C2 SING Y N 1 I24 N1 C5 DOUB Y N 2 I24 C2 N3 DOUB Y N 3 I24 C2 O11 SING N N 4 I24 N3 C4 SING Y N 5 I24 C4 C6 DOUB Y N 6 I24 C4 N10 SING N N 7 I24 C5 C6 SING Y N 8 I24 C5 N9 SING Y N 9 I24 C6 N7 SING Y N 10 I24 N7 C8 DOUB Y N 11 I24 C8 N9 SING Y N 12 I24 N9 C24 SING N N 13 I24 N10 C12 SING N N 14 I24 O11 C20 SING N N 15 I24 C12 C13 SING N N 16 I24 C13 N14 SING N N 17 I24 N14 C15 SING N N 18 I24 N14 C19 SING N N 19 I24 C15 C16 SING N N 20 I24 C16 O17 SING N N 21 I24 O17 C18 SING N N 22 I24 C18 C19 SING N N 23 I24 C20 C21 SING N N 24 I24 C21 C22 SING N N 25 I24 C22 C23 SING N N 26 I24 C24 C25 SING N N 27 I24 C25 C26 SING Y N 28 I24 C25 C30 DOUB Y N 29 I24 C26 C27 DOUB Y N 30 I24 C26 F31 SING N N 31 I24 C27 C28 SING Y N 32 I24 C28 C29 DOUB Y N 33 I24 C29 C30 SING Y N 34 I24 C30 F32 SING N N 35 I24 N10 H10 SING N N 36 I24 C8 H8 SING N N 37 I24 C24 H241 SING N N 38 I24 C24 H242 SING N N 39 I24 C12 H121 SING N N 40 I24 C12 H122 SING N N 41 I24 C20 H201 SING N N 42 I24 C20 H202 SING N N 43 I24 C13 H131 SING N N 44 I24 C13 H132 SING N N 45 I24 C15 H151 SING N N 46 I24 C15 H152 SING N N 47 I24 C19 H191 SING N N 48 I24 C19 H192 SING N N 49 I24 C16 H161 SING N N 50 I24 C16 H162 SING N N 51 I24 C18 H181 SING N N 52 I24 C18 H182 SING N N 53 I24 C21 H211 SING N N 54 I24 C21 H212 SING N N 55 I24 C22 H221 SING N N 56 I24 C22 H222 SING N N 57 I24 C23 H231 SING N N 58 I24 C23 H232 SING N N 59 I24 C23 H233 SING N N 60 I24 C27 H27 SING N N 61 I24 C28 H28 SING N N 62 I24 C29 H29 SING N N 63 # 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 I24 SMILES ACDLabs 10.04 "Fc1cccc(F)c1Cn4cnc3c4nc(OCCCC)nc3NCCN2CCOCC2" I24 SMILES_CANONICAL CACTVS 3.341 "CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1" I24 SMILES CACTVS 3.341 "CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1" I24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4" I24 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4" I24 InChI InChI 1.03 "InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)" I24 InChIKey InChI 1.03 UGZWPZWADDDTRN-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 I24 "SYSTEMATIC NAME" ACDLabs 10.04 "2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine" I24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-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 I24 "Create component" 2008-06-11 EBI I24 "Modify aromatic_flag" 2011-06-04 RCSB I24 "Modify descriptor" 2011-06-04 RCSB #