data_VOE
# 
_chem_comp.id                                    VOE 
_chem_comp.name                                  "(2R)-2-phenylbutan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N" 
_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                        149.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VOE 
_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        5SU0 
_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 
VOE C7  C1  C 0 1 Y N N 1.014  14.033 -37.187 3.085  -0.254 0.145  C7  VOE 1  
VOE C8  C2  C 0 1 Y N N 0.014  14.857 -37.664 2.550  0.032  -1.097 C8  VOE 2  
VOE C9  C3  C 0 1 Y N N -1.169 14.993 -36.961 1.179  0.107  -1.258 C9  VOE 3  
VOE C1  C4  C 0 1 N N N -2.793 13.034 -34.287 -1.783 -1.365 0.019  C1  VOE 4  
VOE C5  C5  C 0 1 Y N N -0.341 13.509 -35.291 0.878  -0.385 1.065  C5  VOE 5  
VOE C6  C6  C 0 1 Y N N 0.839  13.367 -36.000 2.249  -0.466 1.225  C6  VOE 6  
VOE C4  C7  C 0 1 Y N N -1.366 14.314 -35.770 0.343  -0.105 -0.178 C4  VOE 7  
VOE C3  C8  C 0 1 N N N -2.763 15.472 -34.022 -1.712 1.075  0.553  C3  VOE 8  
VOE C2  C9  C 0 1 N N R -2.698 14.352 -35.055 -1.151 -0.023 -0.354 C2  VOE 9  
VOE N   N1  N 0 1 N N N -3.869 15.145 -33.126 -1.197 2.380  0.119  N   VOE 10 
VOE C   C10 C 0 1 N N N -2.840 11.797 -35.156 -3.284 -1.322 -0.277 C   VOE 11 
VOE H1  H1  H 0 1 N N N 1.930  13.913 -37.746 4.156  -0.317 0.270  H1  VOE 12 
VOE H2  H2  H 0 1 N N N 0.156  15.397 -38.589 3.203  0.198  -1.941 H2  VOE 13 
VOE H3  H3  H 0 1 N N N -1.948 15.636 -37.345 0.761  0.332  -2.229 H3  VOE 14 
VOE H4  H4  H 0 1 N N N -3.708 13.059 -33.676 -1.320 -2.160 -0.565 H4  VOE 15 
VOE H5  H5  H 0 1 N N N -1.915 12.957 -33.629 -1.628 -1.557 1.081  H5  VOE 16 
VOE H6  H6  H 0 1 N N N -0.466 12.987 -34.354 0.226  -0.551 1.910  H6  VOE 17 
VOE H7  H7  H 0 1 N N N 1.624  12.731 -35.618 2.667  -0.695 2.195  H7  VOE 18 
VOE H8  H8  H 0 1 N N N -1.820 15.524 -33.458 -2.800 1.075  0.493  H8  VOE 19 
VOE H9  H9  H 0 1 N N N -2.948 16.436 -34.518 -1.405 0.888  1.582  H9  VOE 20 
VOE H10 H10 H 0 1 N N N -3.525 14.440 -35.775 -1.383 0.212  -1.393 H10 VOE 21 
VOE H11 H11 H 0 1 N N N -3.953 15.855 -32.426 -1.413 2.549  -0.853 H11 VOE 22 
VOE H12 H12 H 0 1 N N N -4.719 15.093 -33.651 -1.553 3.122  0.702  H12 VOE 23 
VOE H14 H14 H 0 1 N N N -2.908 10.903 -34.519 -3.747 -0.527 0.308  H14 VOE 24 
VOE H15 H15 H 0 1 N N N -3.720 11.845 -35.815 -3.439 -1.130 -1.339 H15 VOE 25 
VOE H16 H16 H 0 1 N N N -1.927 11.743 -35.767 -3.734 -2.278 -0.011 H16 VOE 26 
# 
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 
VOE C8 C7  DOUB Y N 1  
VOE C8 C9  SING Y N 2  
VOE C7 C6  SING Y N 3  
VOE C9 C4  DOUB Y N 4  
VOE C6 C5  DOUB Y N 5  
VOE C4 C5  SING Y N 6  
VOE C4 C2  SING N N 7  
VOE C  C1  SING N N 8  
VOE C2 C1  SING N N 9  
VOE C2 C3  SING N N 10 
VOE C3 N   SING N N 11 
VOE C7 H1  SING N N 12 
VOE C8 H2  SING N N 13 
VOE C9 H3  SING N N 14 
VOE C1 H4  SING N N 15 
VOE C1 H5  SING N N 16 
VOE C5 H6  SING N N 17 
VOE C6 H7  SING N N 18 
VOE C3 H8  SING N N 19 
VOE C3 H9  SING N N 20 
VOE C2 H10 SING N N 21 
VOE N  H11 SING N N 22 
VOE N  H12 SING N N 23 
VOE C  H14 SING N N 24 
VOE C  H15 SING N N 25 
VOE C  H16 SING N N 26 
# 
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 
VOE SMILES           ACDLabs              12.01 "NCC(CC)c1ccccc1"                                                             
VOE InChI            InChI                1.06  "InChI=1S/C10H15N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2,8,11H2,1H3/t9-/m0/s1" 
VOE InChIKey         InChI                1.06  PLWALTDUYKDGRF-VIFPVBQESA-N                                                   
VOE SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](CN)c1ccccc1"                                                        
VOE SMILES           CACTVS               3.385 "CC[CH](CN)c1ccccc1"                                                          
VOE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](CN)c1ccccc1"                                                        
VOE SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CN)c1ccccc1"                                                             
# 
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 
VOE "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-phenylbutan-1-amine"    
VOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-phenylbutan-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VOE "Create component" 2022-09-02 RCSB 
VOE "Initial release"  2022-11-02 RCSB 
# 
