data_WWH
# 
_chem_comp.id                                    WWH 
_chem_comp.name                                  "3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}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                     WWH 
_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        7FR2 
_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 
WWH C18  C1  C 0 1 N N N -46.459 -32.990 0.193  -2.444 -0.559 -0.471 C18  WWH 1  
WWH C16  C2  C 0 1 N N N -42.603 -30.171 0.668  0.499  -3.981 -0.243 C16  WWH 2  
WWH C17  C3  C 0 1 N N N -41.878 -31.468 0.326  -0.866 -4.454 0.261  C17  WWH 3  
WWH C14  C4  C 0 1 Y N N -44.442 -29.257 5.884  5.727  -0.193 -0.910 C14  WWH 4  
WWH C12  C5  C 0 1 Y N N -46.751 -29.030 6.044  5.035  1.821  -0.045 C12  WWH 5  
WWH C10  C6  C 0 1 Y N N -48.852 -28.781 5.524  3.728  3.317  0.912  C10  WWH 6  
WWH C20  C7  C 0 1 N N N -45.071 -34.585 -1.256 -4.750 0.386  -0.294 C20  WWH 7  
WWH C19  C8  C 0 1 N N N -46.211 -34.425 -0.255 -3.732 -0.553 0.356  C19  WWH 8  
WWH C02  C9  C 0 1 N N N -45.344 -32.381 1.044  -1.441 -1.484 0.169  C02  WWH 9  
WWH C04  C10 C 0 1 N N S -43.880 -30.348 1.487  0.750  -2.549 0.233  C04  WWH 10 
WWH C05  C11 C 0 1 N N N -44.388 -28.940 1.811  2.164  -2.120 -0.164 C05  WWH 11 
WWH C07  C12 C 0 1 Y N N -45.651 -29.031 3.941  3.574  -0.097 -0.082 C07  WWH 12 
WWH C08  C13 C 0 1 Y N N -46.855 -28.949 4.690  3.786  1.251  0.255  C08  WWH 13 
WWH C21  C14 C 0 1 N N N -45.143 -35.975 -1.869 -6.079 0.298  0.461  C21  WWH 14 
WWH C22  C15 C 0 1 N N N -45.070 -35.931 -3.392 -7.097 1.236  -0.189 C22  WWH 15 
WWH C23  C16 C 0 1 N N N -43.923 -35.073 -3.885 -6.574 2.673  -0.134 C23  WWH 16 
WWH C24  C17 C 0 1 N N N -44.024 -33.662 -3.336 -5.246 2.761  -0.888 C24  WWH 17 
WWH C25  C18 C 0 1 N N N -45.174 -33.529 -2.342 -4.227 1.822  -0.239 C25  WWH 18 
WWH N03  N1  N 0 1 N N N -44.912 -31.033 0.731  -0.226 -1.650 -0.389 N03  WWH 19 
WWH N06  N2  N 0 1 N N N -45.662 -28.953 2.502  2.363  -0.711 0.184  N06  WWH 20 
WWH N09  N3  N 0 1 Y N N -48.166 -28.786 4.380  3.033  2.220  0.829  N09  WWH 21 
WWH N11  N4  N 0 1 Y N N -48.002 -28.921 6.543  4.966  3.126  0.373  N11  WWH 22 
WWH N13  N5  N 0 1 Y N N -45.530 -29.191 6.619  5.967  1.069  -0.622 N13  WWH 23 
WWH N15  N6  N 0 1 Y N N -44.498 -29.182 4.569  4.567  -0.771 -0.653 N15  WWH 24 
WWH O01  O1  O 0 1 N N N -44.854 -32.987 1.940  -1.727 -2.080 1.186  O01  WWH 25 
WWH H181 H1  H 0 0 N N N -46.582 -32.368 -0.706 -2.663 -0.904 -1.482 H181 WWH 26 
WWH H182 H2  H 0 0 N N N -47.388 -32.971 0.782  -2.034 0.449  -0.512 H182 WWH 27 
WWH H161 H3  H 0 0 N N N -41.914 -29.535 1.242  1.277  -4.636 0.149  H161 WWH 28 
WWH H162 H4  H 0 0 N N N -42.867 -29.668 -0.274 0.514  -4.010 -1.332 H162 WWH 29 
WWH H173 H5  H 0 0 N N N -40.976 -31.241 -0.261 -1.045 -5.474 -0.078 H173 WWH 30 
WWH H172 H6  H 0 0 N N N -41.590 -31.983 1.254  -0.881 -4.425 1.351  H172 WWH 31 
WWH H171 H7  H 0 0 N N N -42.544 -32.116 -0.262 -1.645 -3.799 -0.131 H171 WWH 32 
WWH H141 H8  H 0 0 N N N -43.483 -29.375 6.367  6.505  -0.776 -1.380 H141 WWH 33 
WWH H101 H9  H 0 0 N N N -49.924 -28.680 5.611  3.371  4.247  1.329  H101 WWH 34 
WWH H201 H10 H 0 0 N N N -44.111 -34.471 -0.730 -4.903 0.094  -1.333 H201 WWH 35 
WWH H192 H11 H 0 0 N N N -47.133 -34.804 -0.720 -4.142 -1.562 0.397  H192 WWH 36 
WWH H191 H12 H 0 0 N N N -45.975 -35.027 0.635  -3.513 -0.209 1.367  H191 WWH 37 
WWH H041 H13 H 0 0 N N N -43.654 -30.886 2.420  0.647  -2.502 1.317  H041 WWH 38 
WWH H052 H14 H 0 0 N N N -43.647 -28.436 2.448  2.892  -2.732 0.368  H052 WWH 39 
WWH H051 H15 H 0 0 N N N -44.503 -28.382 0.870  2.295  -2.251 -1.238 H051 WWH 40 
WWH H211 H16 H 0 0 N N N -46.092 -36.446 -1.572 -6.451 -0.726 0.421  H211 WWH 41 
WWH H212 H17 H 0 0 N N N -44.302 -36.574 -1.490 -5.926 0.589  1.500  H212 WWH 42 
WWH H221 H18 H 0 0 N N N -46.013 -35.519 -3.780 -7.249 0.945  -1.228 H221 WWH 43 
WWH H222 H19 H 0 0 N N N -44.934 -36.955 -3.770 -8.043 1.174  0.348  H222 WWH 44 
WWH H231 H20 H 0 0 N N N -42.973 -35.520 -3.557 -7.300 3.342  -0.597 H231 WWH 45 
WWH H232 H21 H 0 0 N N N -43.949 -35.034 -4.984 -6.422 2.965  0.905  H232 WWH 46 
WWH H242 H22 H 0 0 N N N -43.082 -33.408 -2.828 -5.398 2.469  -1.927 H242 WWH 47 
WWH H241 H23 H 0 0 N N N -44.191 -32.965 -4.171 -4.873 3.785  -0.849 H241 WWH 48 
WWH H251 H24 H 0 0 N N N -45.138 -32.531 -1.880 -4.075 2.114  0.800  H251 WWH 49 
WWH H252 H25 H 0 0 N N N -46.128 -33.652 -2.875 -3.281 1.885  -0.776 H252 WWH 50 
WWH H031 H26 H 0 0 N N N -45.342 -30.557 -0.036 0.004  -1.173 -1.203 H031 WWH 51 
WWH H061 H27 H 0 0 N N N -46.144 -28.113 2.254  1.646  -0.208 0.601  H061 WWH 52 
WWH H111 H29 H 0 0 N N N -48.249 -28.942 7.512  5.671  3.788  0.307  H111 WWH 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 
WWH C23 C22  SING N N 1  
WWH C23 C24  SING N N 2  
WWH C22 C21  SING N N 3  
WWH C24 C25  SING N N 4  
WWH C25 C20  SING N N 5  
WWH C21 C20  SING N N 6  
WWH C20 C19  SING N N 7  
WWH C19 C18  SING N N 8  
WWH C18 C02  SING N N 9  
WWH C17 C16  SING N N 10 
WWH C16 C04  SING N N 11 
WWH N03 C02  SING N N 12 
WWH N03 C04  SING N N 13 
WWH C02 O01  DOUB N N 14 
WWH C04 C05  SING N N 15 
WWH C05 N06  SING N N 16 
WWH N06 C07  SING N N 17 
WWH C07 N15  DOUB Y N 18 
WWH C07 C08  SING Y N 19 
WWH N09 C08  SING Y N 20 
WWH N09 C10  DOUB Y N 21 
WWH N15 C14  SING Y N 22 
WWH C08 C12  DOUB Y N 23 
WWH C10 N11  SING Y N 24 
WWH C14 N13  DOUB Y N 25 
WWH C12 N11  SING Y N 26 
WWH C12 N13  SING Y N 27 
WWH C18 H181 SING N N 28 
WWH C18 H182 SING N N 29 
WWH C16 H161 SING N N 30 
WWH C16 H162 SING N N 31 
WWH C17 H173 SING N N 32 
WWH C17 H172 SING N N 33 
WWH C17 H171 SING N N 34 
WWH C14 H141 SING N N 35 
WWH C10 H101 SING N N 36 
WWH C20 H201 SING N N 37 
WWH C19 H192 SING N N 38 
WWH C19 H191 SING N N 39 
WWH C04 H041 SING N N 40 
WWH C05 H052 SING N N 41 
WWH C05 H051 SING N N 42 
WWH C21 H211 SING N N 43 
WWH C21 H212 SING N N 44 
WWH C22 H221 SING N N 45 
WWH C22 H222 SING N N 46 
WWH C23 H231 SING N N 47 
WWH C23 H232 SING N N 48 
WWH C24 H242 SING N N 49 
WWH C24 H241 SING N N 50 
WWH C25 H251 SING N N 51 
WWH C25 H252 SING N N 52 
WWH N03 H031 SING N N 53 
WWH N06 H061 SING N N 54 
WWH N11 H111 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 
WWH SMILES           ACDLabs              12.01 "CCC(NC(=O)CCC1CCCCC1)CNc1ncnc2[NH]cnc21"                                                                                                                   
WWH InChI            InChI                1.06  "InChI=1S/C18H28N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h11-14H,2-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1" 
WWH InChIKey         InChI                1.06  YUSKQHZYIKIRME-AWEZNQCLSA-N                                                                                                                                 
WWH SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](CNc1ncnc2[nH]cnc12)NC(=O)CCC3CCCCC3"                                                                                                              
WWH SMILES           CACTVS               3.385 "CC[CH](CNc1ncnc2[nH]cnc12)NC(=O)CCC3CCCCC3"                                                                                                                
WWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3CCCCC3"                                                                                                            
WWH SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3CCCCC3"                                                                                                                 
# 
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 
WWH "SYSTEMATIC NAME" ACDLabs              12.01 "3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide"        
WWH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-cyclohexyl-~{N}-[(2~{S})-1-(9~{H}-purin-6-ylamino)butan-2-yl]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 
WWH "Create component" 2022-10-21 RCSB 
WWH "Initial release"  2022-11-09 RCSB 
# 
