data_K1O
# 
_chem_comp.id                                    K1O 
_chem_comp.name                                  "2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 Cl N9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-10 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        341.758 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K1O 
_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        8Q39 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
K1O C10  C1  C  0 1 Y N N N N N 15.268 5.876  24.848 -2.471 0.131  0.839  C10  K1O 1  
K1O C17  C2  C  0 1 Y N N N N N 13.643 6.289  26.889 -3.103 1.833  -0.751 C17  K1O 2  
K1O C20  C3  C  0 1 Y N N N N N 17.003 1.744  25.258 1.788  -0.220 0.779  C20  K1O 3  
K1O C22  C4  C  0 1 Y N N N N N 17.866 0.173  26.980 3.523  0.996  -0.114 C22  K1O 4  
K1O C01  C5  C  0 1 N N N N N N 15.959 -3.116 24.741 5.456  -2.285 -1.685 C01  K1O 5  
K1O C03  C6  C  0 1 Y N N N N N 16.508 -0.697 25.108 3.578  -1.291 -0.432 C03  K1O 6  
K1O C04  C7  C  0 1 Y N N N N N 16.405 0.722  24.605 2.371  -1.397 0.282  C04  K1O 7  
K1O C06  C8  C  0 1 Y N N N N N 16.019 2.538  23.522 0.548  -1.964 1.309  C06  K1O 8  
K1O C08  C9  C  0 1 N N N N N N 17.243 4.179  25.011 -0.316 0.272  2.098  C08  K1O 9  
K1O C09  C10 C  0 1 Y N N N N N 16.054 4.871  25.671 -1.301 0.816  1.096  C09  K1O 10 
K1O C11  C11 C  0 1 Y N N N N N 14.066 6.587  25.451 -3.382 0.637  -0.089 C11  K1O 11 
K1O C18  C12 C  0 1 Y N N N N N 14.432 5.281  27.722 -1.930 2.508  -0.485 C18  K1O 12 
K1O C19  C13 C  0 1 Y N N N N N 15.638 4.569  27.107 -1.031 2.002  0.437  C19  K1O 13 
K1O N02  N1  N  0 1 N N N N N N 15.835 -1.721 24.371 4.198  -2.416 -0.945 N02  K1O 14 
K1O N05  N2  N  0 1 Y N N N N N 15.804 1.212  23.505 1.564  -2.425 0.640  N05  K1O 15 
K1O N07  N3  N  0 1 Y N N N N N 16.773 2.864  24.597 0.637  -0.608 1.417  N07  K1O 16 
K1O N21  N4  N  0 1 Y N N N N N 17.779 1.537  26.502 2.392  0.943  0.560  N21  K1O 17 
K1O N24  N5  N  0 1 Y N N N N N 17.235 -0.925 26.300 4.109  -0.084 -0.601 N24  K1O 18 
K1O CL23 CL1 CL 0 0 N N N N N N 18.781 -0.120 28.467 4.271  2.541  -0.373 CL23 K1O 19 
K1O C1   C14 C  0 1 Y N N N N N 13.313 7.578  24.565 -4.638 -0.094 -0.370 C1   K1O 20 
K1O N4   N6  N  0 1 Y N N N N N 11.981 7.716  24.473 -5.608 0.278  -1.242 N4   K1O 21 
K1O N3   N7  N  0 1 Y N N N N N 11.720 8.691  23.566 -6.587 -0.728 -1.155 N3   K1O 22 
K1O N2   N8  N  0 1 Y N N N N N 12.889 9.145  23.101 -6.165 -1.586 -0.290 N2   K1O 23 
K1O N1   N9  N  0 1 Y N N N N N 13.879 8.449  23.715 -5.022 -1.229 0.174  N1   K1O 24 
K1O H1   H1  H  0 1 N N N N N N 15.563 6.087  23.831 -2.679 -0.797 1.351  H1   K1O 25 
K1O H2   H2  H  0 1 N N N N N N 12.787 6.791  27.316 -3.805 2.229  -1.470 H2   K1O 26 
K1O H3   H3  H  0 1 N N N N N N 15.366 -3.733 24.050 6.212  -1.838 -1.040 H3   K1O 27 
K1O H4   H4  H  0 1 N N N N N N 17.016 -3.417 24.687 5.791  -3.271 -2.009 H4   K1O 28 
K1O H5   H5  H  0 1 N N N N N N 15.589 -3.257 25.767 5.300  -1.650 -2.557 H5   K1O 29 
K1O H6   H6  H  0 1 N N N N N N 15.646 3.238  22.789 -0.249 -2.568 1.718  H6   K1O 30 
K1O H7   H7  H  0 1 N N N N N N 18.071 4.079  25.728 0.222  1.097  2.565  H7   K1O 31 
K1O H8   H8  H  0 1 N N N N N N 17.582 4.755  24.137 -0.850 -0.293 2.863  H8   K1O 32 
K1O H9   H9  H  0 1 N N N N N N 14.140 5.072  28.740 -1.713 3.434  -0.997 H9   K1O 33 
K1O H10  H10 H  0 1 N N N N N N 16.196 3.851  27.690 -0.114 2.534  0.642  H10  K1O 34 
K1O H11  H11 H  0 1 N N N N N N 16.156 -1.648 23.427 3.801  -3.291 -0.814 H11  K1O 35 
K1O H12  H12 H  0 1 N N N N N N 11.300 7.192  24.984 -5.624 1.068  -1.804 H12  K1O 36 
# 
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 
K1O N2  N3   DOUB Y N 1  
K1O N2  N1   SING Y N 2  
K1O N05 C06  DOUB Y N 3  
K1O N05 C04  SING Y N 4  
K1O C06 N07  SING Y N 5  
K1O N3  N4   SING Y N 6  
K1O N1  C1   DOUB Y N 7  
K1O N02 C01  SING N N 8  
K1O N02 C03  SING N N 9  
K1O N4  C1   SING Y N 10 
K1O C1  C11  SING N N 11 
K1O N07 C08  SING N N 12 
K1O N07 C20  SING Y N 13 
K1O C04 C03  SING Y N 14 
K1O C04 C20  DOUB Y N 15 
K1O C10 C11  DOUB Y N 16 
K1O C10 C09  SING Y N 17 
K1O C08 C09  SING N N 18 
K1O C03 N24  DOUB Y N 19 
K1O C20 N21  SING Y N 20 
K1O C11 C17  SING Y N 21 
K1O C09 C19  DOUB Y N 22 
K1O N24 C22  SING Y N 23 
K1O N21 C22  DOUB Y N 24 
K1O C17 C18  DOUB Y N 25 
K1O C22 CL23 SING N N 26 
K1O C19 C18  SING Y N 27 
K1O C10 H1   SING N N 28 
K1O C17 H2   SING N N 29 
K1O C01 H3   SING N N 30 
K1O C01 H4   SING N N 31 
K1O C01 H5   SING N N 32 
K1O C06 H6   SING N N 33 
K1O C08 H7   SING N N 34 
K1O C08 H8   SING N N 35 
K1O C18 H9   SING N N 36 
K1O C19 H10  SING N N 37 
K1O N02 H11  SING N N 38 
K1O N4  H12  SING N N 39 
# 
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 
K1O InChI            InChI                1.06  "InChI=1S/C14H12ClN9/c1-16-12-10-13(19-14(15)18-12)24(7-17-10)6-8-3-2-4-9(5-8)11-20-22-23-21-11/h2-5,7H,6H2,1H3,(H,16,18,19)(H,20,21,22,23)" 
K1O InChIKey         InChI                1.06  VMNFBTLKOSIOSF-UHFFFAOYSA-N                                                                                                                  
K1O SMILES_CANONICAL CACTVS               3.385 "CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12"                                                                                                 
K1O SMILES           CACTVS               3.385 "CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12"                                                                                                 
K1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4"                                                                                               
K1O SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           K1O 
_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        "2-chloranyl-~{N}-methyl-9-[[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methyl]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 
K1O "Create component"   2023-08-10 PDBE 
K1O "Modify coordinates" 2023-11-29 PDBE 
K1O "Initial release"    2023-12-06 RCSB 
# 
