data_WXT
# 
_chem_comp.id                                    WXT 
_chem_comp.name                                  "1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-21 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        316.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WXT 
_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        7FRB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
WXT C18  C1  C 0 1 N N N -55.093 -27.938 7.304  5.245  1.450  -0.278 C18  WXT 1  
WXT C16  C2  C 0 1 N N N -53.253 -29.103 8.459  3.188  -0.052 -0.349 C16  WXT 2  
WXT C17  C3  C 0 1 N N N -54.740 -29.124 8.158  3.772  1.256  0.120  C17  WXT 3  
WXT C14  C4  C 0 1 N N N -50.954 -29.919 8.224  1.337  -1.626 -0.527 C14  WXT 4  
WXT C12  C5  C 0 1 Y N N -47.973 -29.477 3.538  -3.528 -0.377 1.808  C12  WXT 5  
WXT C10  C6  C 0 1 Y N N -45.974 -29.720 4.709  -3.864 1.379  0.364  C10  WXT 6  
WXT C20  C7  C 0 1 N N N -55.542 -28.545 9.297  4.252  1.227  1.581  C20  WXT 7  
WXT C19  C8  C 0 1 N N N -56.136 -27.559 8.328  5.612  0.752  1.042  C19  WXT 8  
WXT C01  C9  C 0 1 N N N -50.275 -32.602 5.831  -2.214 -3.083 -0.220 C01  WXT 9  
WXT C02  C10 C 0 1 N N N -50.045 -31.982 7.200  -0.753 -2.988 -0.664 C02  WXT 10 
WXT C03  C11 C 0 1 N N S -50.143 -30.456 7.066  -0.124 -1.720 -0.083 C03  WXT 11 
WXT C05  C12 C 0 1 Y N N -48.084 -29.700 5.829  -1.998 -0.125 0.098  C05  WXT 12 
WXT C06  C13 C 0 1 Y N N -46.664 -29.789 5.880  -2.714 0.999  -0.349 C06  WXT 13 
WXT C08  C14 C 0 1 Y N N -44.536 -29.967 6.326  -3.533 2.750  -1.331 C08  WXT 14 
WXT C21  C15 C 0 1 N N N -55.305 -30.376 7.640  2.884  2.457  -0.212 C21  WXT 15 
WXT C23  C16 C 0 1 N N N -51.051 -32.618 8.170  0.013  -4.214 -0.162 C23  WXT 16 
WXT N04  N1  N 0 1 N N N -48.859 -29.765 7.054  -0.858 -0.547 -0.563 N04  WXT 17 
WXT N07  N2  N 0 1 Y N N -45.754 -29.941 6.874  -2.569 1.877  -1.370 N07  WXT 18 
WXT N09  N3  N 0 1 Y N N -44.656 -29.832 5.004  -4.358 2.486  -0.279 N09  WXT 19 
WXT N11  N4  N 0 1 Y N N -46.658 -29.566 3.546  -4.230 0.669  1.426  N11  WXT 20 
WXT N13  N5  N 0 1 Y N N -48.682 -29.545 4.656  -2.441 -0.772 1.171  N13  WXT 21 
WXT N15  N6  N 0 1 N N N -52.350 -30.061 7.871  1.905  -0.355 -0.071 N15  WXT 22 
WXT O22  O1  O 0 1 N N N -52.815 -28.271 9.184  3.873  -0.831 -0.977 O22  WXT 23 
WXT H182 H1  H 0 0 N N N -54.282 -27.204 7.188  5.536  0.888  -1.165 H182 WXT 24 
WXT H181 H2  H 0 0 N N N -55.499 -28.195 6.315  5.552  2.495  -0.318 H181 WXT 25 
WXT H142 H3  H 0 0 N N N -50.735 -30.494 9.136  1.902  -2.452 -0.096 H142 WXT 26 
WXT H141 H4  H 0 0 N N N -50.714 -28.859 8.393  1.390  -1.678 -1.615 H141 WXT 27 
WXT H121 H5  H 0 0 N N N -48.486 -29.345 2.597  -3.850 -0.929 2.678  H121 WXT 28 
WXT H202 H6  H 0 0 N N N -56.269 -29.241 9.741  4.287  2.211  2.048  H202 WXT 29 
WXT H201 H7  H 0 0 N N N -54.936 -28.090 10.094 3.740  0.486  2.194  H201 WXT 30 
WXT H192 H8  H 0 0 N N N -56.079 -26.512 8.661  5.692  -0.332 0.955  H192 WXT 31 
WXT H191 H9  H 0 0 N N N -57.168 -27.792 8.026  6.464  1.201  1.552  H191 WXT 32 
WXT H012 H10 H 0 0 N N N -50.208 -33.697 5.908  -2.261 -3.120 0.869  H012 WXT 33 
WXT H011 H11 H 0 0 N N N -51.273 -32.320 5.464  -2.760 -2.210 -0.577 H011 WXT 34 
WXT H013 H12 H 0 0 N N N -49.510 -32.237 5.130  -2.662 -3.986 -0.634 H013 WXT 35 
WXT H021 H13 H 0 0 N N N -49.029 -32.237 7.535  -0.706 -2.951 -1.752 H021 WXT 36 
WXT H031 H14 H 0 0 N N N -50.681 -30.230 6.133  -0.171 -1.758 1.006  H031 WXT 37 
WXT H081 H15 H 0 0 N N N -43.607 -30.079 6.865  -3.660 3.565  -2.029 H081 WXT 38 
WXT H212 H16 H 0 0 N N N -55.018 -31.209 8.299  2.909  2.641  -1.286 H212 WXT 39 
WXT H211 H17 H 0 0 N N N -56.402 -30.297 7.606  1.860  2.247  0.097  H211 WXT 40 
WXT H213 H18 H 0 0 N N N -54.919 -30.561 6.627  3.250  3.336  0.317  H213 WXT 41 
WXT H232 H19 H 0 0 N N N -50.913 -32.191 9.174  -0.435 -5.117 -0.576 H232 WXT 42 
WXT H233 H20 H 0 0 N N N -52.075 -32.414 7.823  1.054  -4.147 -0.479 H233 WXT 43 
WXT H231 H21 H 0 0 N N N -50.887 -33.705 8.208  -0.034 -4.251 0.926  H231 WXT 44 
WXT H041 H22 H 0 0 N N N -48.283 -30.214 7.737  -0.544 -0.065 -1.345 H041 WXT 45 
WXT H091 H24 H 0 0 N N N -43.904 -29.816 4.345  -5.150 2.989  -0.030 H091 WXT 46 
WXT H151 H25 H 0 0 N N N -52.670 -30.781 7.255  1.357  0.269  0.431  H151 WXT 47 
# 
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 
WXT C12 N11  DOUB Y N 1  
WXT C12 N13  SING Y N 2  
WXT N11 C10  SING Y N 3  
WXT N13 C05  DOUB Y N 4  
WXT C10 N09  SING Y N 5  
WXT C10 C06  DOUB Y N 6  
WXT N09 C08  SING Y N 7  
WXT C05 C06  SING Y N 8  
WXT C05 N04  SING N N 9  
WXT C01 C02  SING N N 10 
WXT C06 N07  SING Y N 11 
WXT C08 N07  DOUB Y N 12 
WXT N04 C03  SING N N 13 
WXT C03 C02  SING N N 14 
WXT C03 C14  SING N N 15 
WXT C02 C23  SING N N 16 
WXT C18 C17  SING N N 17 
WXT C18 C19  SING N N 18 
WXT C21 C17  SING N N 19 
WXT N15 C14  SING N N 20 
WXT N15 C16  SING N N 21 
WXT C17 C16  SING N N 22 
WXT C17 C20  SING N N 23 
WXT C19 C20  SING N N 24 
WXT C16 O22  DOUB N N 25 
WXT C18 H182 SING N N 26 
WXT C18 H181 SING N N 27 
WXT C14 H142 SING N N 28 
WXT C14 H141 SING N N 29 
WXT C12 H121 SING N N 30 
WXT C20 H202 SING N N 31 
WXT C20 H201 SING N N 32 
WXT C19 H192 SING N N 33 
WXT C19 H191 SING N N 34 
WXT C01 H012 SING N N 35 
WXT C01 H011 SING N N 36 
WXT C01 H013 SING N N 37 
WXT C02 H021 SING N N 38 
WXT C03 H031 SING N N 39 
WXT C08 H081 SING N N 40 
WXT C21 H212 SING N N 41 
WXT C21 H211 SING N N 42 
WXT C21 H213 SING N N 43 
WXT C23 H232 SING N N 44 
WXT C23 H233 SING N N 45 
WXT C23 H231 SING N N 46 
WXT N04 H041 SING N N 47 
WXT N09 H091 SING N N 48 
WXT N15 H151 SING N N 49 
# 
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 
WXT SMILES           ACDLabs              12.01 "CC1(CCC1)C(=O)NCC(Nc1ncnc2[NH]cnc21)C(C)C"                                                                                                           
WXT InChI            InChI                1.06  "InChI=1S/C16H24N6O/c1-10(2)11(7-17-15(23)16(3)5-4-6-16)22-14-12-13(19-8-18-12)20-9-21-14/h8-11H,4-7H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)/t11-/m1/s1" 
WXT InChIKey         InChI                1.06  RZITUVZKCFWKQP-LLVKDONJSA-N                                                                                                                           
WXT SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23"                                                                                                      
WXT SMILES           CACTVS               3.385 "CC(C)[CH](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23"                                                                                                        
WXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2"                                                                                                    
WXT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2"                                                                                                         
# 
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 
WXT "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide"        
WXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-methyl-~{N}-[(2~{S})-3-methyl-2-(9~{H}-purin-6-ylamino)butyl]cyclobutane-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WXT "Create component" 2022-10-21 RCSB 
WXT "Initial release"  2022-11-09 RCSB 
# 
