data_VZA
# 
_chem_comp.id                                    VZA 
_chem_comp.name                                  "methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,2,5,6-Tetrahydropyridin-4-yl)methylphosphinic acid; TPMPA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-18 
_chem_comp.pdbx_modified_date                    2023-08-25 
_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                        161.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VZA 
_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        8OQ7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
VZA C4  C1  C 0 1 N N N 166.690 135.416 87.126 0.312  -0.003 -0.012 C4  VZA 1  
VZA C5  C2  C 0 1 N N N 167.845 136.100 87.123 0.911  1.148  -0.036 C5  VZA 2  
VZA C6  C3  C 0 1 N N N 168.006 137.409 87.827 2.405  1.299  -0.025 C6  VZA 3  
VZA C8  C4  C 0 1 N N N 165.679 137.148 88.654 2.517  -1.087 -0.354 C8  VZA 4  
VZA C1  C5  C 0 1 N N N 165.913 134.354 84.771 -2.141 1.670  -0.095 C1  VZA 5  
VZA C9  C6  C 0 1 N N N 165.440 135.939 87.762 1.054  -1.309 0.038  C9  VZA 6  
VZA N7  N1  N 0 1 N N N 166.687 138.063 88.054 3.040  0.052  0.419  N7  VZA 7  
VZA O10 O1  O 0 1 N N N 167.837 133.186 86.142 -1.968 -0.781 -1.224 O10 VZA 8  
VZA O3  O2  O 0 1 N N N 165.491 132.995 86.992 -2.040 -0.763 1.299  O3  VZA 9  
VZA P2  P1  P 0 1 N N N 166.527 133.815 86.346 -1.502 -0.036 -0.033 P2  VZA 10 
VZA H1  H1  H 0 1 N N N 168.691 135.689 86.592 0.306  2.042  -0.067 H1  VZA 11 
VZA H2  H2  H 0 1 N N N 168.493 137.237 88.798 2.751  1.543  -1.030 H2  VZA 12 
VZA H3  H3  H 0 1 N N N 168.634 138.072 87.214 2.681  2.106  0.655  H3  VZA 13 
VZA H4  H4  H 0 1 N N N 164.732 137.692 88.784 3.097  -1.982 -0.127 H4  VZA 14 
VZA H5  H5  H 0 1 N N N 166.043 136.806 89.634 2.581  -0.871 -1.421 H5  VZA 15 
VZA H6  H6  H 0 1 N N N 164.930 134.829 84.903 -3.230 1.650  -0.107 H6  VZA 16 
VZA H7  H7  H 0 1 N N N 166.615 135.079 84.333 -1.797 2.218  0.783  H7  VZA 17 
VZA H8  H8  H 0 1 N N N 165.814 133.488 84.100 -1.776 2.162  -0.996 H8  VZA 18 
VZA H9  H9  H 0 1 N N N 164.737 136.226 86.966 1.007  -1.714 1.049  H9  VZA 19 
VZA H10 H10 H 0 1 N N N 164.997 135.138 88.371 0.595  -2.014 -0.656 H10 VZA 20 
VZA H11 H11 H 0 1 N N N 166.818 138.840 88.670 4.044  0.110  0.342  H11 VZA 21 
VZA H13 H13 H 0 1 N N N 165.845 132.136 87.191 -3.004 -0.817 1.355  H13 VZA 22 
# 
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 
VZA C1  P2  SING N N 1  
VZA O10 P2  DOUB N N 2  
VZA P2  O3  SING N N 3  
VZA P2  C4  SING N N 4  
VZA C5  C4  DOUB N N 5  
VZA C5  C6  SING N N 6  
VZA C4  C9  SING N N 7  
VZA C9  C8  SING N N 8  
VZA C6  N7  SING N N 9  
VZA N7  C8  SING N N 10 
VZA C5  H1  SING N N 11 
VZA C6  H2  SING N N 12 
VZA C6  H3  SING N N 13 
VZA C8  H4  SING N N 14 
VZA C8  H5  SING N N 15 
VZA C1  H6  SING N N 16 
VZA C1  H7  SING N N 17 
VZA C1  H8  SING N N 18 
VZA C9  H9  SING N N 19 
VZA C9  H10 SING N N 20 
VZA N7  H11 SING N N 21 
VZA O3  H13 SING N N 22 
# 
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 
VZA InChI            InChI                1.06  "InChI=1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)" 
VZA InChIKey         InChI                1.06  MFUKVPOVVKKLRQ-UHFFFAOYSA-N                                          
VZA SMILES_CANONICAL CACTVS               3.385 "C[P](O)(=O)C1=CCNCC1"                                               
VZA SMILES           CACTVS               3.385 "C[P](O)(=O)C1=CCNCC1"                                               
VZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CP(=O)(C1=CCNCC1)O"                                                 
VZA SMILES           "OpenEye OEToolkits" 2.0.7 "CP(=O)(C1=CCNCC1)O"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           VZA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VZA "Create component" 2023-04-18 PDBE 
VZA "Initial release"  2023-08-30 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 VZA "1,2,5,6-Tetrahydropyridin-4-yl)methylphosphinic acid" PUBCHEM ? 
2 VZA TPMPA                                                  AUTHOR  ? 
# 
