data_VPW
# 
_chem_comp.id                                    VPW 
_chem_comp.name                                  "4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 Cl 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                        193.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VPW 
_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        7FLC 
_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 
VPW C7  C1  C  0 1 N N N 25.901 17.668 -8.953  -2.230 0.987  -0.617 C7  VPW 1  
VPW C8  C2  C  0 1 N N N 26.839 18.209 -7.892  -3.727 1.093  -0.671 C8  VPW 2  
VPW C9  C3  C  0 1 N N N 28.310 16.441 -8.553  -3.785 -0.704 0.937  C9  VPW 3  
VPW C1  C4  C  0 1 Y N N 24.757 14.183 -11.776 1.953  -1.010 -0.652 C1  VPW 4  
VPW C5  C5  C  0 1 Y N N 25.313 16.176 -10.818 -0.124 0.005  -0.002 C5  VPW 5  
VPW C6  C6  C  0 1 N N N 26.225 16.795 -9.856  -1.602 0.009  -0.002 C6  VPW 6  
VPW C4  C7  C  0 1 Y N N 24.342 16.775 -11.521 0.579  1.018  0.651  C4  VPW 7  
VPW C3  C8  C  0 1 Y N N 23.585 16.065 -12.338 1.958  1.015  0.638  C3  VPW 8  
VPW C2  C9  C  0 1 Y N N 23.808 14.740 -12.427 2.645  0.000  -0.007 C2  VPW 9  
VPW CL  CL1 CL 0 0 N N N 22.879 13.728 -13.303 4.381  -0.005 -0.007 CL  VPW 10 
VPW C   C10 C  0 1 Y N N 25.508 14.885 -10.985 0.573  -1.011 -0.656 C   VPW 11 
VPW C10 C11 C  0 1 N N N 27.607 16.287 -9.894  -2.326 -1.105 0.702  C10 VPW 12 
VPW N   N1  N  0 1 N N N 28.291 17.938 -8.195  -4.341 -0.194 -0.321 N   VPW 13 
VPW H1  H1  H  0 1 N N N 24.886 18.037 -8.957  -1.643 1.747  -1.109 H1  VPW 14 
VPW H2  H2  H  0 1 N N N 26.694 19.297 -7.817  -4.061 1.855  0.033  H2  VPW 15 
VPW H3  H3  H  0 1 N N N 26.588 17.739 -6.930  -4.033 1.374  -1.679 H3  VPW 16 
VPW H4  H4  H  0 1 N N N 27.780 15.863 -7.782  -4.357 -1.572 1.266  H4  VPW 17 
VPW H5  H5  H  0 1 N N N 29.348 16.085 -8.629  -3.830 0.074  1.699  H5  VPW 18 
VPW H6  H6  H  0 1 N N N 24.934 13.123 -11.885 2.493  -1.797 -1.157 H6  VPW 19 
VPW H7  H7  H  0 1 N N N 24.179 17.838 -11.420 0.044  1.808  1.158  H7  VPW 20 
VPW H8  H8  H  0 1 N N N 22.806 16.535 -12.920 2.504  1.798  1.144  H8  VPW 21 
VPW H9  H9  H  0 1 N N N 26.312 14.399 -10.451 0.034  -1.798 -1.163 H9  VPW 22 
VPW H10 H10 H  0 1 N N N 27.586 15.221 -10.163 -1.845 -1.302 1.660  H10 VPW 23 
VPW H11 H11 H  0 1 N N N 28.170 16.846 -10.656 -2.292 -2.004 0.087  H11 VPW 24 
VPW H12 H12 H  0 1 N N N 28.863 18.122 -7.396  -4.218 -0.862 -1.068 H12 VPW 25 
# 
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 
VPW CL  C2  SING N N 1  
VPW C2  C3  DOUB Y N 2  
VPW C2  C1  SING Y N 3  
VPW C3  C4  SING Y N 4  
VPW C1  C   DOUB Y N 5  
VPW C4  C5  DOUB Y N 6  
VPW C   C5  SING Y N 7  
VPW C5  C6  SING N N 8  
VPW C10 C6  SING N N 9  
VPW C10 C9  SING N N 10 
VPW C6  C7  DOUB N N 11 
VPW C7  C8  SING N N 12 
VPW C9  N   SING N N 13 
VPW N   C8  SING N N 14 
VPW C7  H1  SING N N 15 
VPW C8  H2  SING N N 16 
VPW C8  H3  SING N N 17 
VPW C9  H4  SING N N 18 
VPW C9  H5  SING N N 19 
VPW C1  H6  SING N N 20 
VPW C4  H7  SING N N 21 
VPW C3  H8  SING N N 22 
VPW C   H9  SING N N 23 
VPW C10 H10 SING N N 24 
VPW C10 H11 SING N N 25 
VPW N   H12 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 
VPW SMILES           ACDLabs              12.01 "Clc1ccc(cc1)C1=CCNCC1"                                                  
VPW InChI            InChI                1.06  "InChI=1S/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2" 
VPW InChIKey         InChI                1.06  SXOMHACGFSJBIO-UHFFFAOYSA-N                                              
VPW SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cc1)C2=CCNCC2"                                                  
VPW SMILES           CACTVS               3.385 "Clc1ccc(cc1)C2=CCNCC2"                                                  
VPW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CCNCC2)Cl"                                                  
VPW SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CCNCC2)Cl"                                                  
# 
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 
VPW "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine" 
VPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VPW "Create component" 2022-09-02 RCSB 
VPW "Initial release"  2022-11-02 RCSB 
# 
