data_VNU
# 
_chem_comp.id                                    VNU 
_chem_comp.name                                  "N-(1-phenylcyclobutyl)glycinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 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                     2022-09-02 
_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                        204.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VNU 
_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        5STR 
_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 
VNU N1  N1  N 0 1 N N N 29.483 20.123 40.405 3.892  -1.696 0.409  N1  VNU 1  
VNU C7  C1  C 0 1 N N N 29.876 16.383 42.082 0.173  1.829  1.048  C7  VNU 2  
VNU C8  C2  C 0 1 N N N 29.526 14.924 42.214 0.408  3.054  0.150  C8  VNU 3  
VNU C9  C3  C 0 1 N N N 28.091 15.343 42.152 -0.481 2.361  -0.896 C9  VNU 4  
VNU C1  C4  C 0 1 Y N N 29.336 15.767 37.894 -2.048 -2.187 -0.386 C1  VNU 5  
VNU C5  C5  C 0 1 Y N N 27.021 15.816 38.167 -3.486 -0.450 0.420  C5  VNU 6  
VNU C6  C6  C 0 1 N N N 28.515 16.587 41.359 -0.076 1.030  -0.242 C6  VNU 7  
VNU C4  C7  C 0 1 Y N N 27.177 16.240 39.424 -2.447 0.457  0.318  C4  VNU 8  
VNU C3  C8  C 0 1 Y N N 28.413 16.387 39.924 -1.208 0.041  -0.131 C3  VNU 9  
VNU C2  C9  C 0 1 Y N N 29.497 16.181 39.163 -1.010 -1.280 -0.489 C2  VNU 10 
VNU O   O1  O 0 1 N N N 27.475 19.931 42.098 1.571  -0.661 1.064  O   VNU 11 
VNU C10 C10 C 0 1 N N N 28.096 18.930 41.794 1.922  -0.353 -0.056 C10 VNU 12 
VNU C11 C11 C 0 1 N N N 29.522 19.126 41.451 3.233  -0.858 -0.601 C11 VNU 13 
VNU N   N2  N 0 1 N N N 27.674 17.709 41.732 1.139  0.442  -0.812 N   VNU 14 
VNU C   C12 C 0 1 Y N N 28.099 15.565 37.376 -3.286 -1.772 0.069  C   VNU 15 
VNU H1  H1  H 0 1 N N N 30.414 20.326 40.102 4.774  -2.048 0.067  H1  VNU 16 
VNU H2  H2  H 0 1 N N N 28.950 19.776 39.633 4.015  -1.192 1.274  H2  VNU 17 
VNU H4  H4  H 0 1 N N N 30.759 16.586 41.459 1.061  1.510  1.594  H4  VNU 18 
VNU H5  H5  H 0 1 N N N 29.970 16.919 43.038 -0.707 1.917  1.685  H5  VNU 19 
VNU H6  H6  H 0 1 N N N 29.858 14.293 41.376 -0.020 3.975  0.546  H6  VNU 20 
VNU H7  H7  H 0 1 N N N 29.830 14.462 43.165 1.445  3.171  -0.166 H7  VNU 21 
VNU H8  H8  H 0 1 N N N 27.641 15.562 43.131 -1.541 2.595  -0.791 H8  VNU 22 
VNU H9  H9  H 0 1 N N N 27.441 14.651 41.596 -0.122 2.474  -1.919 H9  VNU 23 
VNU H10 H10 H 0 1 N N N 30.205 15.593 37.277 -1.893 -3.218 -0.666 H10 VNU 24 
VNU H11 H11 H 0 1 N N N 26.026 15.671 37.773 -4.454 -0.125 0.771  H11 VNU 25 
VNU H12 H12 H 0 1 N N N 26.314 16.463 40.034 -2.605 1.490  0.588  H12 VNU 26 
VNU H13 H13 H 0 1 N N N 30.486 16.345 39.564 -0.044 -1.603 -0.848 H13 VNU 27 
VNU H14 H14 H 0 1 N N N 29.971 18.190 41.086 3.875  -0.012 -0.846 H14 VNU 28 
VNU H15 H15 H 0 1 N N N 30.089 19.490 42.320 3.050  -1.447 -1.499 H15 VNU 29 
VNU H16 H16 H 0 1 N N N 26.716 17.528 41.953 1.379  0.624  -1.734 H16 VNU 30 
VNU H17 H17 H 0 1 N N N 27.973 15.214 36.362 -4.097 -2.481 0.148  H17 VNU 31 
# 
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 
VNU C   C1  DOUB Y N 1  
VNU C   C5  SING Y N 2  
VNU C1  C2  SING Y N 3  
VNU C5  C4  DOUB Y N 4  
VNU C2  C3  DOUB Y N 5  
VNU C4  C3  SING Y N 6  
VNU C3  C6  SING N N 7  
VNU N1  C11 SING N N 8  
VNU C6  N   SING N N 9  
VNU C6  C7  SING N N 10 
VNU C6  C9  SING N N 11 
VNU C11 C10 SING N N 12 
VNU N   C10 SING N N 13 
VNU C10 O   DOUB N N 14 
VNU C7  C8  SING N N 15 
VNU C9  C8  SING N N 16 
VNU N1  H1  SING N N 17 
VNU N1  H2  SING N N 18 
VNU C7  H4  SING N N 19 
VNU C7  H5  SING N N 20 
VNU C8  H6  SING N N 21 
VNU C8  H7  SING N N 22 
VNU C9  H8  SING N N 23 
VNU C9  H9  SING N N 24 
VNU C1  H10 SING N N 25 
VNU C5  H11 SING N N 26 
VNU C4  H12 SING N N 27 
VNU C2  H13 SING N N 28 
VNU C11 H14 SING N N 29 
VNU C11 H15 SING N N 30 
VNU N   H16 SING N N 31 
VNU C   H17 SING N N 32 
# 
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 
VNU SMILES           ACDLabs              12.01 "O=C(NC1(CCC1)c1ccccc1)CN"                                                                     
VNU InChI            InChI                1.06  "InChI=1S/C12H16N2O/c13-9-11(15)14-12(7-4-8-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H,14,15)" 
VNU InChIKey         InChI                1.06  NFWJLHQGYPHNHW-UHFFFAOYSA-N                                                                    
VNU SMILES_CANONICAL CACTVS               3.385 "NCC(=O)NC1(CCC1)c2ccccc2"                                                                     
VNU SMILES           CACTVS               3.385 "NCC(=O)NC1(CCC1)c2ccccc2"                                                                     
VNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2(CCC2)NC(=O)CN"                                                                   
VNU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2(CCC2)NC(=O)CN"                                                                   
# 
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 
VNU "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-phenylcyclobutyl)glycinamide"            
VNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-azanyl-~{N}-(1-phenylcyclobutyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VNU "Create component" 2022-09-02 RCSB 
VNU "Initial release"  2022-11-02 RCSB 
# 
