data_VYU
# 
_chem_comp.id                                    VYU 
_chem_comp.name                                  "4-(4-ethylpiperazin-1-yl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N3" 
_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                        205.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VYU 
_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        7FN9 
_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 
VYU N1  N1  N 0 1 N N N 30.888 13.285 -8.074  0.353  -0.536 0.607  N1  VYU 1  
VYU C7  C1  C 0 1 Y N N 28.813 12.223 -8.963  -1.872 -1.297 0.057  C7  VYU 2  
VYU C8  C2  C 0 1 Y N N 27.496 11.887 -8.779  -3.198 -1.024 -0.214 C8  VYU 3  
VYU N2  N2  N 0 1 N N N 25.531 11.881 -7.390  -4.996 0.566  -0.488 N2  VYU 4  
VYU C9  C3  C 0 1 Y N N 26.843 12.221 -7.582  -3.651 0.289  -0.213 C9  VYU 5  
VYU C1  C4  C 0 1 N N N 34.366 15.747 -8.199  3.269  0.403  -1.068 C1  VYU 6  
VYU C5  C5  C 0 1 N N N 32.501 14.713 -6.827  2.545  0.351  1.243  C5  VYU 7  
VYU C6  C6  C 0 1 Y N N 29.509 12.896 -7.970  -0.992 -0.259 0.332  C6  VYU 8  
VYU C4  C7  C 0 1 N N N 31.554 13.499 -6.749  1.102  0.701  0.869  C4  VYU 9  
VYU C3  C8  C 0 1 N N N 31.195 14.328 -9.078  0.968  -1.300 -0.487 C3  VYU 10 
VYU C2  C9  C 0 1 N N N 32.725 14.250 -9.297  2.410  -1.650 -0.113 C2  VYU 11 
VYU C10 C10 C 0 1 Y N N 27.553 12.905 -6.580  -2.771 1.327  0.062  C10 VYU 12 
VYU C11 C11 C 0 1 Y N N 28.870 13.234 -6.780  -1.445 1.054  0.334  C11 VYU 13 
VYU N   N3  N 0 1 N N N 33.480 14.504 -7.983  3.160  -0.413 0.149  N   VYU 14 
VYU C   C12 C 0 1 N N N 35.658 15.374 -8.905  4.256  1.547  -0.827 C   VYU 15 
VYU H1  H1  H 0 1 N N N 29.310 11.962 -9.886  -1.521 -2.318 0.060  H1  VYU 16 
VYU H2  H2  H 0 1 N N N 26.960 11.364 -9.557  -3.883 -1.831 -0.428 H2  VYU 17 
VYU H3  H3  H 0 1 N N N 25.233 12.196 -6.489  -5.611 -0.160 -0.680 H3  VYU 18 
VYU H4  H4  H 0 1 N N N 24.968 12.311 -8.096  -5.312 1.482  -0.487 H4  VYU 19 
VYU H5  H5  H 0 1 N N N 34.605 16.193 -7.222  3.624  -0.217 -1.891 H5  VYU 20 
VYU H6  H6  H 0 1 N N N 33.818 16.478 -8.812  2.290  0.814  -1.318 H6  VYU 21 
VYU H7  H7  H 0 1 N N N 33.059 14.808 -5.883  3.110  1.268  1.409  H7  VYU 22 
VYU H8  H8  H 0 1 N N N 31.915 15.628 -7.000  2.549  -0.249 2.153  H8  VYU 23 
VYU H9  H9  H 0 1 N N N 30.788 13.683 -5.981  1.099  1.324  -0.026 H9  VYU 24 
VYU H10 H10 H 0 1 N N N 32.132 12.602 -6.482  0.635  1.243  1.691  H10 VYU 25 
VYU H11 H11 H 0 1 N N N 30.910 15.321 -8.700  0.403  -2.217 -0.653 H11 VYU 26 
VYU H12 H12 H 0 1 N N N 30.661 14.126 -10.018 0.963  -0.700 -1.397 H12 VYU 27 
VYU H13 H13 H 0 1 N N N 32.984 13.250 -9.674  2.413  -2.273 0.782  H13 VYU 28 
VYU H14 H14 H 0 1 N N N 33.022 15.009 -10.036 2.878  -2.192 -0.935 H14 VYU 29 
VYU H15 H15 H 0 1 N N N 27.063 13.171 -5.655  -3.123 2.348  0.064  H15 VYU 30 
VYU H16 H16 H 0 1 N N N 29.415 13.759 -6.009  -0.760 1.861  0.547  H16 VYU 31 
VYU H18 H18 H 0 1 N N N 36.272 16.275 -9.048  4.336  2.153  -1.730 H18 VYU 32 
VYU H19 H19 H 0 1 N N N 36.212 14.646 -8.295  3.900  2.167  -0.004 H19 VYU 33 
VYU H20 H20 H 0 1 N N N 35.426 14.930 -9.884  5.234  1.137  -0.577 H20 VYU 34 
# 
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 
VYU C2  C3  SING N N 1  
VYU C2  N   SING N N 2  
VYU C3  N1  SING N N 3  
VYU C7  C8  DOUB Y N 4  
VYU C7  C6  SING Y N 5  
VYU C   C1  SING N N 6  
VYU C8  C9  SING Y N 7  
VYU C1  N   SING N N 8  
VYU N1  C6  SING N N 9  
VYU N1  C4  SING N N 10 
VYU N   C5  SING N N 11 
VYU C6  C11 DOUB Y N 12 
VYU C9  N2  SING N N 13 
VYU C9  C10 DOUB Y N 14 
VYU C5  C4  SING N N 15 
VYU C11 C10 SING Y N 16 
VYU C7  H1  SING N N 17 
VYU C8  H2  SING N N 18 
VYU N2  H3  SING N N 19 
VYU N2  H4  SING N N 20 
VYU C1  H5  SING N N 21 
VYU C1  H6  SING N N 22 
VYU C5  H7  SING N N 23 
VYU C5  H8  SING N N 24 
VYU C4  H9  SING N N 25 
VYU C4  H10 SING N N 26 
VYU C3  H11 SING N N 27 
VYU C3  H12 SING N N 28 
VYU C2  H13 SING N N 29 
VYU C2  H14 SING N N 30 
VYU C10 H15 SING N N 31 
VYU C11 H16 SING N N 32 
VYU C   H18 SING N N 33 
VYU C   H19 SING N N 34 
VYU C   H20 SING N N 35 
# 
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 
VYU SMILES           ACDLabs              12.01 "CCN1CCN(CC1)c1ccc(N)cc1"                                                            
VYU InChI            InChI                1.06  "InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3" 
VYU InChIKey         InChI                1.06  KEPUOYACJXZYTQ-UHFFFAOYSA-N                                                          
VYU SMILES_CANONICAL CACTVS               3.385 "CCN1CCN(CC1)c2ccc(N)cc2"                                                            
VYU SMILES           CACTVS               3.385 "CCN1CCN(CC1)c2ccc(N)cc2"                                                            
VYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)c2ccc(cc2)N"                                                            
VYU SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)c2ccc(cc2)N"                                                            
# 
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 
VYU "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-ethylpiperazin-1-yl)aniline" 
VYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(4-ethylpiperazin-1-yl)aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VYU "Create component" 2022-09-02 RCSB 
VYU "Initial release"  2022-11-02 RCSB 
# 
