data_VKX
# 
_chem_comp.id                                    VKX 
_chem_comp.name                                  "(5R,8aS)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        216.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VKX 
_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        7FLK 
_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 
VKX N1  N1  N 0 1 N N N 28.359 14.261 42.002 -0.608 1.795  0.579  N1  VKX 1  
VKX C7  C1  C 0 1 N N N 26.981 16.283 41.651 -0.579 -0.292 1.920  C7  VKX 2  
VKX C8  C2  C 0 1 N N N 27.292 17.696 41.333 -1.091 -1.686 1.481  C8  VKX 3  
VKX C9  C3  C 0 1 N N N 28.777 17.761 41.465 -1.621 -1.465 0.079  C9  VKX 4  
VKX C1  C4  C 0 1 Y N N 29.678 15.330 37.852 2.846  -1.181 -0.897 C1  VKX 5  
VKX C5  C5  C 0 1 Y N N 27.388 14.845 37.798 3.443  0.884  0.158  C5  VKX 6  
VKX C6  C6  C 0 1 N N S 28.286 15.688 41.317 -0.275 0.364  0.561  C6  VKX 7  
VKX C4  C7  C 0 1 Y N N 27.266 15.174 39.106 2.123  1.081  0.519  C4  VKX 8  
VKX C3  C8  C 0 1 Y N N 28.378 15.546 39.786 1.164  0.149  0.167  C3  VKX 9  
VKX C2  C9  C 0 1 Y N N 29.590 15.646 39.146 1.526  -0.984 -0.536 C2  VKX 10 
VKX O   O1  O 0 1 N N N 29.496 18.557 41.231 -2.323 -2.245 -0.529 O   VKX 11 
VKX N   N2  N 0 1 N N N 29.183 16.565 41.909 -1.203 -0.284 -0.388 N   VKX 12 
VKX C10 C10 C 0 1 N N N 30.463 16.311 42.218 -1.613 0.394  -1.630 C10 VKX 13 
VKX C11 C11 C 0 1 N N N 30.647 14.824 42.126 -2.329 1.685  -1.212 C11 VKX 14 
VKX C12 C12 C 0 1 N N N 29.579 14.114 42.787 -2.012 2.027  0.240  C12 VKX 15 
VKX C   C13 C 0 1 Y N N 28.548 14.909 37.165 3.804  -0.247 -0.551 C   VKX 16 
VKX H1  H1  H 0 1 N N N 27.568 14.147 42.604 -0.377 2.208  1.470  H1  VKX 17 
VKX H3  H3  H 0 1 N N N 26.172 15.886 41.021 -1.353 0.258  2.455  H3  VKX 18 
VKX H4  H4  H 0 1 N N N 26.722 16.145 42.711 0.324  -0.379 2.523  H4  VKX 19 
VKX H5  H5  H 0 1 N N N 26.803 18.377 42.046 -0.273 -2.406 1.470  H5  VKX 20 
VKX H6  H6  H 0 1 N N N 26.976 17.948 40.310 -1.889 -2.024 2.142  H6  VKX 21 
VKX H7  H7  H 0 1 N N N 30.627 15.402 37.341 3.129  -2.067 -1.446 H7  VKX 22 
VKX H8  H8  H 0 1 N N N 26.512 14.521 37.255 4.192  1.611  0.432  H8  VKX 23 
VKX H9  H9  H 0 1 N N N 26.304 15.141 39.596 1.842  1.962  1.077  H9  VKX 24 
VKX H10 H10 H 0 1 N N N 30.465 15.978 39.686 0.778  -1.716 -0.803 H10 VKX 25 
VKX H11 H11 H 0 1 N N N 31.132 16.820 41.508 -0.736 0.632  -2.232 H11 VKX 26 
VKX H12 H12 H 0 1 N N N 30.681 16.657 43.239 -2.292 -0.244 -2.197 H12 VKX 27 
VKX H13 H13 H 0 1 N N N 30.667 14.532 41.066 -2.001 2.502  -1.854 H13 VKX 28 
VKX H14 H14 H 0 1 N N N 31.602 14.553 42.599 -3.405 1.551  -1.323 H14 VKX 29 
VKX H15 H15 H 0 1 N N N 29.424 14.532 43.792 -2.637 1.415  0.891  H15 VKX 30 
VKX H16 H16 H 0 1 N N N 29.839 13.048 42.869 -2.247 3.076  0.414  H16 VKX 31 
VKX H17 H17 H 0 1 N N N 28.615 14.636 36.122 4.835  -0.401 -0.833 H17 VKX 32 
# 
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 
VKX C   C5  DOUB Y N 1  
VKX C   C1  SING Y N 2  
VKX C5  C4  SING Y N 3  
VKX C1  C2  DOUB Y N 4  
VKX C4  C3  DOUB Y N 5  
VKX C2  C3  SING Y N 6  
VKX C3  C6  SING N N 7  
VKX O   C9  DOUB N N 8  
VKX C6  C7  SING N N 9  
VKX C6  N   SING N N 10 
VKX C6  N1  SING N N 11 
VKX C8  C9  SING N N 12 
VKX C8  C7  SING N N 13 
VKX C9  N   SING N N 14 
VKX N   C10 SING N N 15 
VKX N1  C12 SING N N 16 
VKX C11 C10 SING N N 17 
VKX C11 C12 SING N N 18 
VKX N1  H1  SING N N 19 
VKX C7  H3  SING N N 20 
VKX C7  H4  SING N N 21 
VKX C8  H5  SING N N 22 
VKX C8  H6  SING N N 23 
VKX C1  H7  SING N N 24 
VKX C5  H8  SING N N 25 
VKX C4  H9  SING N N 26 
VKX C2  H10 SING N N 27 
VKX C10 H11 SING N N 28 
VKX C10 H12 SING N N 29 
VKX C11 H13 SING N N 30 
VKX C11 H14 SING N N 31 
VKX C12 H15 SING N N 32 
VKX C12 H16 SING N N 33 
VKX C   H17 SING N N 34 
# 
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 
VKX SMILES           ACDLabs              12.01 "O=C1CCC2(NCCCN12)c1ccccc1"                                                                            
VKX InChI            InChI                1.06  "InChI=1S/C13H16N2O/c16-12-7-8-13(11-5-2-1-3-6-11)14-9-4-10-15(12)13/h1-3,5-6,14H,4,7-10H2/t13-/m0/s1" 
VKX InChIKey         InChI                1.06  VXKUXARBYXJFRT-ZDUSSCGKSA-N                                                                            
VKX SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@@]2(NCCCN12)c3ccccc3"                                                                        
VKX SMILES           CACTVS               3.385 "O=C1CC[C]2(NCCCN12)c3ccccc3"                                                                          
VKX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@]23CCC(=O)N2CCCN3"                                                                       
VKX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C23CCC(=O)N2CCCN3"                                                                          
# 
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 
VKX "SYSTEMATIC NAME" ACDLabs              12.01 "(5R,8aS)-8a-phenylhexahydropyrrolo[1,2-a]pyrimidin-6(2H)-one"                
VKX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(8~{a}~{S})-8~{a}-phenyl-1,2,3,4,7,8-hexahydropyrrolo[1,2-a]pyrimidin-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VKX "Create component" 2022-08-29 RCSB 
VKX "Initial release"  2022-11-02 RCSB 
# 
