data_WXX
# 
_chem_comp.id                                    WXX 
_chem_comp.name                                  "3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H28 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                        344.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WXX 
_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        7FRC 
_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 
WXX C17  C1  C 0 1 Y N N -44.870 -29.035 3.269  3.249  -0.004 -0.117 C17  WXX 1  
WXX C14  C2  C 0 1 N N N -44.445 -34.164 -0.840 -6.486 0.394  -0.153 C14  WXX 2  
WXX C13  C3  C 0 1 N N N -44.309 -35.239 -1.908 -7.469 -0.668 -0.650 C13  WXX 3  
WXX C12  C4  C 0 1 N N N -45.511 -35.253 -2.826 -7.203 -1.989 0.073  C12  WXX 4  
WXX C11  C5  C 0 1 N N N -46.222 -33.938 -2.822 -5.771 -2.447 -0.212 C11  WXX 5  
WXX C10  C6  C 0 1 N N N -46.735 -33.518 -1.423 -4.788 -1.386 0.286  C10  WXX 6  
WXX C19  C7  C 0 1 Y N N -43.991 -29.303 5.387  4.839  -0.286 -1.767 C19  WXX 7  
WXX C01  C8  C 0 1 N N N -43.357 -26.268 0.883  4.410  2.791  0.110  C01  WXX 8  
WXX C02  C9  C 0 1 N N N -43.342 -27.653 0.233  3.000  3.115  0.606  C02  WXX 9  
WXX C03  C10 C 0 1 N N R -43.335 -28.784 1.262  2.006  2.121  0.002  C03  WXX 10 
WXX C04  C11 C 0 1 N N N -42.972 -30.101 0.574  0.582  2.519  0.398  C04  WXX 11 
WXX C06  C12 C 0 1 N N N -43.987 -32.109 1.783  -1.679 1.644  0.156  C06  WXX 12 
WXX C07  C13 C 0 1 N N N -45.292 -32.030 0.993  -2.647 0.599  -0.335 C07  WXX 13 
WXX C08  C14 C 0 1 N N N -46.021 -33.370 0.971  -4.071 0.997  0.061  C08  WXX 14 
WXX C09  C15 C 0 1 N N N -45.880 -34.137 -0.345 -5.054 -0.064 -0.437 C09  WXX 15 
WXX C21  C16 C 0 1 Y N N -46.300 -29.151 5.200  4.528  -2.046 -0.319 C21  WXX 16 
WXX C22  C17 C 0 1 Y N N -46.175 -29.020 3.829  3.540  -1.300 0.352  C22  WXX 17 
WXX C23  C18 C 0 1 Y N N -47.518 -28.889 3.337  3.057  -2.106 1.406  C23  WXX 18 
WXX N05  N1  N 0 1 N N N -42.907 -31.171 1.554  -0.359 1.503  -0.079 N05  WXX 19 
WXX N16  N2  N 0 1 N N N -44.665 -28.894 1.838  2.294  0.776  0.505  N16  WXX 20 
WXX N18  N3  N 0 1 Y N N -43.826 -29.176 4.074  3.920  0.451  -1.169 N18  WXX 21 
WXX N20  N4  N 0 1 Y N N -45.184 -29.291 5.951  5.145  -1.501 -1.366 N20  WXX 22 
WXX N24  N5  N 0 1 Y N N -48.347 -28.946 4.365  3.693  -3.242 1.380  N24  WXX 23 
WXX N25  N6  N 0 1 Y N N -47.618 -29.103 5.481  4.614  -3.245 0.325  N25  WXX 24 
WXX O15  O1  O 0 1 N N N -43.841 -32.947 2.606  -2.087 2.612  0.762  O15  WXX 25 
WXX H142 H1  H 0 0 N N N -43.770 -34.390 -0.001 -6.676 1.335  -0.668 H142 WXX 26 
WXX H141 H2  H 0 0 N N N -44.184 -33.185 -1.267 -6.616 0.534  0.921  H141 WXX 27 
WXX H132 H3  H 0 0 N N N -44.219 -36.221 -1.420 -8.489 -0.342 -0.447 H132 WXX 28 
WXX H131 H4  H 0 0 N N N -43.405 -35.041 -2.503 -7.339 -0.808 -1.724 H131 WXX 29 
WXX H121 H5  H 0 0 N N N -46.207 -36.036 -2.491 -7.333 -1.849 1.146  H121 WXX 30 
WXX H122 H6  H 0 0 N N N -45.176 -35.474 -3.850 -7.903 -2.745 -0.282 H122 WXX 31 
WXX H111 H7  H 0 0 N N N -45.528 -33.166 -3.185 -5.581 -3.389 0.303  H111 WXX 32 
WXX H112 H8  H 0 0 N N N -47.083 -34.006 -3.503 -5.641 -2.588 -1.285 H112 WXX 33 
WXX H102 H9  H 0 0 N N N -46.693 -32.422 -1.335 -4.918 -1.245 1.359  H102 WXX 34 
WXX H101 H10 H 0 0 N N N -47.775 -33.856 -1.301 -3.768 -1.712 0.083  H101 WXX 35 
WXX H191 H11 H 0 0 N N N -43.119 -29.420 6.013  5.359  0.125  -2.619 H191 WXX 36 
WXX H013 H12 H 0 0 N N N -43.362 -25.495 0.100  4.679  1.779  0.413  H013 WXX 37 
WXX H011 H13 H 0 0 N N N -44.258 -26.165 1.505  4.439  2.864  -0.977 H011 WXX 38 
WXX H012 H14 H 0 0 N N N -42.462 -26.148 1.511  5.118  3.499  0.540  H012 WXX 39 
WXX H022 H15 H 0 0 N N N -44.237 -27.756 -0.398 2.971  3.042  1.693  H022 WXX 40 
WXX H021 H16 H 0 0 N N N -42.441 -27.739 -0.392 2.731  4.127  0.303  H021 WXX 41 
WXX H031 H17 H 0 0 N N N -42.594 -28.563 2.044  2.097  2.130  -1.084 H031 WXX 42 
WXX H042 H18 H 0 0 N N N -43.737 -30.342 -0.179 0.515  2.596  1.483  H042 WXX 43 
WXX H041 H19 H 0 0 N N N -41.994 -29.998 0.082  0.336  3.481  -0.051 H041 WXX 44 
WXX H071 H20 H 0 0 N N N -45.065 -31.731 -0.041 -2.580 0.521  -1.420 H071 WXX 45 
WXX H072 H21 H 0 0 N N N -45.945 -31.277 1.458  -2.401 -0.364 0.114  H072 WXX 46 
WXX H081 H22 H 0 0 N N N -47.090 -33.184 1.150  -4.138 1.074  1.146  H081 WXX 47 
WXX H082 H23 H 0 0 N N N -45.617 -33.996 1.780  -4.317 1.959  -0.388 H082 WXX 48 
WXX H091 H24 H 0 0 N N N -46.214 -35.172 -0.181 -4.924 -0.205 -1.510 H091 WXX 49 
WXX H231 H25 H 0 0 N N N -47.802 -28.765 2.303  2.291  -1.827 2.114  H231 WXX 50 
WXX H051 H26 H 0 0 N N N -42.074 -31.265 2.099  -0.033 0.729  -0.564 H051 WXX 51 
WXX H161 H27 H 0 0 N N N -45.159 -28.069 1.564  1.814  0.433  1.275  H161 WXX 52 
WXX H251 H28 H 0 0 N N N -48.002 -29.175 6.401  5.209  -3.974 0.092  H251 WXX 53 
# 
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 
WXX C12 C11  SING N N 1  
WXX C12 C13  SING N N 2  
WXX C11 C10  SING N N 3  
WXX C13 C14  SING N N 4  
WXX C10 C09  SING N N 5  
WXX C14 C09  SING N N 6  
WXX C09 C08  SING N N 7  
WXX C02 C01  SING N N 8  
WXX C02 C03  SING N N 9  
WXX C04 C03  SING N N 10 
WXX C04 N05  SING N N 11 
WXX C08 C07  SING N N 12 
WXX C07 C06  SING N N 13 
WXX C03 N16  SING N N 14 
WXX N05 C06  SING N N 15 
WXX C06 O15  DOUB N N 16 
WXX N16 C17  SING N N 17 
WXX C17 C22  DOUB Y N 18 
WXX C17 N18  SING Y N 19 
WXX C23 C22  SING Y N 20 
WXX C23 N24  DOUB Y N 21 
WXX C22 C21  SING Y N 22 
WXX N18 C19  DOUB Y N 23 
WXX N24 N25  SING Y N 24 
WXX C21 N25  SING Y N 25 
WXX C21 N20  DOUB Y N 26 
WXX C19 N20  SING Y N 27 
WXX C14 H142 SING N N 28 
WXX C14 H141 SING N N 29 
WXX C13 H132 SING N N 30 
WXX C13 H131 SING N N 31 
WXX C12 H121 SING N N 32 
WXX C12 H122 SING N N 33 
WXX C11 H111 SING N N 34 
WXX C11 H112 SING N N 35 
WXX C10 H102 SING N N 36 
WXX C10 H101 SING N N 37 
WXX C19 H191 SING N N 38 
WXX C01 H013 SING N N 39 
WXX C01 H011 SING N N 40 
WXX C01 H012 SING N N 41 
WXX C02 H022 SING N N 42 
WXX C02 H021 SING N N 43 
WXX C03 H031 SING N N 44 
WXX C04 H042 SING N N 45 
WXX C04 H041 SING N N 46 
WXX C07 H071 SING N N 47 
WXX C07 H072 SING N N 48 
WXX C08 H081 SING N N 49 
WXX C08 H082 SING N N 50 
WXX C09 H091 SING N N 51 
WXX C23 H231 SING N N 52 
WXX N05 H051 SING N N 53 
WXX N16 H161 SING N N 54 
WXX N25 H251 SING N N 55 
# 
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 
WXX SMILES           ACDLabs              12.01 "CCC(CNC(=O)CCC1CCCCC1)Nc1ncnc2[NH]ncc12"                                                                                                                   
WXX InChI            InChI                1.06  "InChI=1S/C18H28N6O/c1-2-14(23-17-15-11-22-24-18(15)21-12-20-17)10-19-16(25)9-8-13-6-4-3-5-7-13/h11-14H,2-10H2,1H3,(H,19,25)(H2,20,21,22,23,24)/t14-/m1/s1" 
WXX InChIKey         InChI                1.06  HCXYCGJASBHJRP-CQSZACIVSA-N                                                                                                                                 
WXX SMILES_CANONICAL CACTVS               3.385 "CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3[nH]ncc23"                                                                                                               
WXX SMILES           CACTVS               3.385 "CC[CH](CNC(=O)CCC1CCCCC1)Nc2ncnc3[nH]ncc23"                                                                                                                
WXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2"                                                                                                               
WXX SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2"                                                                                                                   
# 
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 
WXX "SYSTEMATIC NAME" ACDLabs              12.01 "3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide"        
WXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-cyclohexyl-~{N}-[(2~{R})-2-(1~{H}-pyrazolo[3,4-d]pyrimidin-4-ylamino)butyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WXX "Create component" 2022-10-21 RCSB 
WXX "Initial release"  2022-11-09 RCSB 
# 
