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                    2008-10-14 
_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 N N 28 
I24 C25 C30  DOUB N N 29 
I24 C26 C27  DOUB N N 30 
I24 C26 F31  SING N N 31 
I24 C27 C28  SING N N 32 
I24 C28 C29  DOUB N N 33 
I24 C29 C30  SING N 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 Y N 53 
I24 C21 H211 SING Y N 54 
I24 C21 H212 SING Y N 55 
I24 C22 H221 SING N N 56 
I24 C22 H222 SING Y N 57 
I24 C23 H231 SING N N 58 
I24 C23 H232 SING Y N 59 
I24 C23 H233 SING N N 60 
I24 C27 H27  SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h25H 
I24 InChIKey         InChI                1.02b UGZWPZWADDDTRN-LNNLXFCOCS                                                                                                                                            
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                                                                                                                     
# 
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 
# 
