data_A1IIE
# 
_chem_comp.id                                    A1IIE 
_chem_comp.name                                  "8-[3-chloranyl-4-[(~{E})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 Cl2 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        579.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIE 
_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        9G4X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IIE C1   C1  C  0 1 Y N N N N N 144.012 165.846 118.297 -2.585 0.806  0.393  C1   A1IIE 1  
A1IIE C12  C2  C  0 1 Y N N N N N 143.669 164.939 119.292 -1.563 1.512  -0.231 C12  A1IIE 2  
A1IIE C13  C3  C  0 1 Y N N N N N 143.804 166.994 120.271 -0.638 -0.045 0.964  C13  A1IIE 3  
A1IIE C14  C4  C  0 1 Y N N N N N 142.928 167.943 122.373 1.603  -0.619 1.166  C14  A1IIE 4  
A1IIE C17  C5  C  0 1 Y N N N N N 141.346 167.918 124.770 4.244  -0.210 0.428  C17  A1IIE 5  
A1IIE C18  C6  C  0 1 Y N N N N N 140.127 168.416 128.349 7.497  1.204  0.168  C18  A1IIE 6  
A1IIE C19  C7  C  0 1 Y N N N N N 140.687 169.050 129.499 8.124  0.322  -0.715 C19  A1IIE 7  
A1IIE N15  N1  N  0 1 N N N N N N 144.050 164.002 116.618 -4.181 2.223  -0.656 N15  A1IIE 8  
A1IIE N    N2  N  0 1 Y N N N N N 143.548 165.684 120.522 -0.408 0.959  0.146  N    A1IIE 9  
A1IIE C    C8  C  0 1 N N N N N N 144.213 165.390 116.931 -3.921 1.182  0.162  C    A1IIE 10 
A1IIE O    O1  O  0 1 N N N N N N 144.516 166.168 116.016 -4.834 0.575  0.693  O    A1IIE 11 
A1IIE C15  C9  C  0 1 Y N N N N N 143.444 168.547 123.566 2.304  0.471  1.671  C15  A1IIE 12 
A1IIE C16  C10 C  0 1 Y N N N N N 142.621 168.501 124.710 3.615  0.678  1.308  C16  A1IIE 13 
A1IIE C1A  C11 C  0 1 Y N N N N N 139.987 169.071 130.726 9.436  0.535  -1.083 C1A  A1IIE 14 
A1IIE C1B  C12 C  0 1 Y N N N N N 138.717 168.462 130.832 10.132 1.620  -0.579 C1B  A1IIE 15 
A1IIE C1C  C13 C  0 1 Y N N N N N 138.156 167.833 129.705 9.517  2.499  0.296  C1C  A1IIE 16 
A1IIE C1D  C14 C  0 1 Y N N N N N 138.857 167.811 128.476 8.206  2.298  0.672  C1D  A1IIE 17 
A1IIE C1E  C15 C  0 1 Y N N N N N 140.717 167.254 123.548 3.535  -1.306 -0.078 C1E  A1IIE 18 
A1IIE C1F  C16 C  0 1 Y N N N N N 141.683 167.352 122.354 2.222  -1.504 0.292  C1F  A1IIE 19 
A1IIE C1G  C17 C  0 1 N N N N N N 144.439 168.441 118.198 -2.638 -1.180 1.988  C1G  A1IIE 20 
A1IIE C1H  C18 C  0 1 Y N N N N N 143.161 169.164 117.677 -2.930 -2.411 1.168  C1H  A1IIE 21 
A1IIE C1I  C19 C  0 1 Y N N N N N 142.729 169.012 116.345 -4.126 -2.517 0.483  C1I  A1IIE 22 
A1IIE C1K  C20 C  0 1 Y N N N N N 140.716 170.504 116.649 -3.465 -4.668 -0.337 C1K  A1IIE 23 
A1IIE C1L  C21 C  0 1 Y N N N N N 141.578 169.645 115.852 -4.394 -3.645 -0.269 C1L  A1IIE 24 
A1IIE C1M  C22 C  0 1 Y N N N N N 141.206 170.619 118.015 -2.265 -4.558 0.344  C1M  A1IIE 25 
A1IIE C1N  C23 C  0 1 Y N N N N N 142.356 169.987 118.508 -1.998 -3.430 1.096  C1N  A1IIE 26 
A1IIE C1O  C24 C  0 1 N N N N N N 143.135 162.513 120.056 -0.836 3.334  -1.730 C1O  A1IIE 27 
A1IIE C1P  C25 C  0 1 N N N N N N 143.697 163.072 117.650 -3.184 2.901  -1.253 C1P  A1IIE 28 
A1IIE C1Q  C26 C  0 1 N N N N N N 144.255 163.471 115.182 -5.570 2.619  -0.901 C1Q  A1IIE 29 
A1IIE C1R  C27 C  0 1 N N N N N N 143.044 163.681 114.229 -5.995 3.657  0.140  C1R  A1IIE 30 
A1IIE C1S  C28 C  0 1 N N N N N N 143.340 163.196 112.781 -7.446 4.071  -0.116 C1S  A1IIE 31 
A1IIE CL   CL1 CL 0 0 N N N N N N 139.558 166.696 123.509 4.308  -2.412 -1.170 CL   A1IIE 32 
A1IIE CL1  CL2 CL 0 0 N N N N N N 139.610 171.114 116.180 -3.801 -6.085 -1.282 CL1  A1IIE 33 
A1IIE N1   N3  N  0 1 N N N N N N 140.511 167.881 125.967 5.544  -0.008 0.064  N1   A1IIE 34 
A1IIE N12  N4  N  0 1 N N N N N N 140.917 168.409 127.053 6.195  1.002  0.532  N12  A1IIE 35 
A1IIE N13  N5  N  0 1 Y N N N N N 144.115 167.182 118.904 -1.971 -0.181 1.149  N13  A1IIE 36 
A1IIE N14  N6  N  0 1 N N N N N N 143.507 163.555 119.007 -1.893 2.570  -1.061 N14  A1IIE 37 
A1IIE O1   O2  O  0 1 N N N N N N 143.780 167.999 121.214 0.311  -0.821 1.532  O1   A1IIE 38 
A1IIE O12  O3  O  0 1 N N N N N N 144.508 163.801 112.300 -7.843 5.040  0.856  O12  A1IIE 39 
A1IIE O13  O4  O  0 1 N N N N N N 143.560 161.875 117.382 -3.456 3.834  -1.984 O13  A1IIE 40 
A1IIE H12  H1  H  0 1 N N N N N N 141.657 169.519 129.430 7.583  -0.526 -1.109 H12  A1IIE 41 
A1IIE H    H2  H  0 1 N N N N N N 144.417 169.015 123.588 1.818  1.156  2.350  H    A1IIE 42 
A1IIE H1   H3  H  0 1 N N N N N N 143.003 168.951 125.614 4.158  1.525  1.701  H1   A1IIE 43 
A1IIE H123 H4  H  0 0 N N N N N N 140.425 169.555 131.587 9.922  -0.147 -1.765 H123 A1IIE 44 
A1IIE H124 H5  H  0 0 N N N N N N 138.181 168.479 131.770 11.159 1.782  -0.870 H124 A1IIE 45 
A1IIE H125 H6  H  0 0 N N N N N N 137.186 167.365 129.779 10.066 3.343  0.686  H125 A1IIE 46 
A1IIE H126 H7  H  0 0 N N N N N N 138.413 167.323 127.621 7.727  2.985  1.355  H126 A1IIE 47 
A1IIE H127 H8  H  0 0 N N N N N N 141.357 166.920 121.419 1.673  -2.349 -0.098 H127 A1IIE 48 
A1IIE H129 H9  H  0 0 N N N N N N 145.090 168.211 117.342 -3.572 -0.769 2.370  H129 A1IIE 49 
A1IIE H128 H10 H  0 0 N N N N N N 144.968 169.111 118.892 -1.989 -1.446 2.823  H128 A1IIE 50 
A1IIE H12A H11 H  0 0 N N N N N N 143.304 168.386 115.679 -4.851 -1.718 0.536  H12A A1IIE 51 
A1IIE H12B H12 H  0 0 N N N N N N 141.316 169.485 114.817 -5.329 -3.728 -0.803 H12B A1IIE 52 
A1IIE H12C H13 H  0 0 N N N N N N 140.642 171.236 118.699 -1.540 -5.357 0.292  H12C A1IIE 53 
A1IIE H12D H14 H  0 0 N N N N N N 142.636 170.129 119.541 -1.062 -3.344 1.628  H12D A1IIE 54 
A1IIE H12F H15 H  0 0 N N N N N N 143.020 163.002 121.035 -1.284 4.122  -2.334 H12F A1IIE 55 
A1IIE H12E H16 H  0 0 N N N N N N 142.187 162.031 119.774 -0.180 3.778  -0.981 H12E A1IIE 56 
A1IIE H12G H17 H  0 0 N N N N N N 143.929 161.754 120.116 -0.258 2.669  -2.371 H12G A1IIE 57 
A1IIE H12I H18 H  0 0 N N N N N N 144.460 162.392 115.242 -5.654 3.050  -1.899 H12I A1IIE 58 
A1IIE H12H H19 H  0 0 N N N N N N 145.125 163.986 114.748 -6.216 1.745  -0.827 H12H A1IIE 59 
A1IIE H12L H20 H  0 0 N N N N N N 142.799 164.753 114.200 -5.911 3.226  1.138  H12L A1IIE 60 
A1IIE H12K H21 H  0 0 N N N N N N 142.184 163.119 114.621 -5.349 4.532  0.066  H12K A1IIE 61 
A1IIE H12M H22 H  0 0 N N N N N N 142.496 163.464 112.128 -7.530 4.501  -1.114 H12M A1IIE 62 
A1IIE H12N H23 H  0 0 N N N N N N 143.470 162.104 112.783 -8.092 3.196  -0.042 H12N A1IIE 63 
A1IIE H12O H24 H  0 0 N N N N N N 144.681 163.499 111.416 -8.754 5.348  0.755  H12O A1IIE 64 
# 
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 
A1IIE O12 C1S  SING N N 1  
A1IIE C1S C1R  SING N N 2  
A1IIE C1R C1Q  SING N N 3  
A1IIE C1Q N15  SING N N 4  
A1IIE C1L C1I  DOUB Y N 5  
A1IIE C1L C1K  SING Y N 6  
A1IIE O   C    DOUB N N 7  
A1IIE CL1 C1K  SING N N 8  
A1IIE C1I C1H  SING Y N 9  
A1IIE N15 C    SING N N 10 
A1IIE N15 C1P  SING N N 11 
A1IIE C1K C1M  DOUB Y N 12 
A1IIE C   C1   SING N N 13 
A1IIE O13 C1P  DOUB N N 14 
A1IIE C1P N14  SING N N 15 
A1IIE C1H C1G  SING N N 16 
A1IIE C1H C1N  DOUB Y N 17 
A1IIE C1M C1N  SING Y N 18 
A1IIE C1G N13  SING N N 19 
A1IIE C1  N13  SING Y N 20 
A1IIE C1  C12  DOUB Y N 21 
A1IIE N13 C13  SING Y N 22 
A1IIE N14 C12  SING N N 23 
A1IIE N14 C1O  SING N N 24 
A1IIE C12 N    SING Y N 25 
A1IIE C13 N    DOUB Y N 26 
A1IIE C13 O1   SING N N 27 
A1IIE O1  C14  SING N N 28 
A1IIE C1F C14  DOUB Y N 29 
A1IIE C1F C1E  SING Y N 30 
A1IIE C14 C15  SING Y N 31 
A1IIE CL  C1E  SING N N 32 
A1IIE C1E C17  DOUB Y N 33 
A1IIE C15 C16  DOUB Y N 34 
A1IIE C16 C17  SING Y N 35 
A1IIE C17 N1   SING N N 36 
A1IIE N1  N12  DOUB N N 37 
A1IIE N12 C18  SING N N 38 
A1IIE C18 C1D  DOUB Y N 39 
A1IIE C18 C19  SING Y N 40 
A1IIE C1D C1C  SING Y N 41 
A1IIE C19 C1A  DOUB Y N 42 
A1IIE C1C C1B  DOUB Y N 43 
A1IIE C1A C1B  SING Y N 44 
A1IIE C19 H12  SING N N 45 
A1IIE C15 H    SING N N 46 
A1IIE C16 H1   SING N N 47 
A1IIE C1A H123 SING N N 48 
A1IIE C1B H124 SING N N 49 
A1IIE C1C H125 SING N N 50 
A1IIE C1D H126 SING N N 51 
A1IIE C1F H127 SING N N 52 
A1IIE C1G H129 SING N N 53 
A1IIE C1G H128 SING N N 54 
A1IIE C1I H12A SING N N 55 
A1IIE C1L H12B SING N N 56 
A1IIE C1M H12C SING N N 57 
A1IIE C1N H12D SING N N 58 
A1IIE C1O H12F SING N N 59 
A1IIE C1O H12E SING N N 60 
A1IIE C1O H12G SING N N 61 
A1IIE C1Q H12I SING N N 62 
A1IIE C1Q H12H SING N N 63 
A1IIE C1R H12L SING N N 64 
A1IIE C1R H12K SING N N 65 
A1IIE C1S H12M SING N N 66 
A1IIE C1S H12N SING N N 67 
A1IIE O12 H12O SING N N 68 
# 
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 
A1IIE InChI            InChI                1.06  "InChI=1S/C28H24Cl2N6O4/c1-34-25-24(26(38)35(28(34)39)14-5-15-37)36(17-18-8-10-19(29)11-9-18)27(31-25)40-21-12-13-23(22(30)16-21)33-32-20-6-3-2-4-7-20/h2-4,6-13,16,37H,5,14-15,17H2,1H3/b33-32+" 
A1IIE InChIKey         InChI                1.06  DNWDRBFMCGGPEM-ULIFNZDWSA-N                                                                                                                                                                       
A1IIE SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12"                                                                                                                         
A1IIE SMILES           CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12"                                                                                                                         
A1IIE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)/N=N/c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO"                                                                                                                       
A1IIE SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)N=Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IIE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "8-[3-chloranyl-4-[(~{E})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIE "Create component" 2024-07-17 PDBE 
A1IIE "Initial release"  2025-07-30 RCSB 
# 
