data_VU1
# 
_chem_comp.id                                    VU1 
_chem_comp.name                                  "4-[(piperidin-1-yl)methyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-09-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        219.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VU1 
_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        7JZQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
VU1 C10 C1  C 0 1 N N N N N N 1.942  -15.759 -1.687  -3.116 -1.694 0.690  C10 VU1 1  
VU1 C11 C2  C 0 1 N N N N N N 1.888  -14.230 -1.667  -4.554 -1.178 0.583  C11 VU1 2  
VU1 C12 C3  C 0 1 N N N N N N 1.396  -13.670 -2.993  -4.562 0.338  0.798  C12 VU1 3  
VU1 C13 C4  C 0 1 N N N N N N 0.306  -14.567 -3.590  -3.647 0.999  -0.236 C13 VU1 4  
VU1 CH  C5  C 0 1 N N N N N N -1.757 -14.706 -9.716  4.049  -0.302 0.348  CH  VU1 5  
VU1 OH  O1  O 0 1 N N N N N N -1.775 -15.432 -10.660 4.667  0.331  1.182  OH  VU1 6  
VU1 C01 C6  C 0 1 Y N N N N N -1.395 -15.193 -8.300  2.663  0.080  0.009  C01 VU1 7  
VU1 C02 C7  C 0 1 Y N N N N N -2.105 -14.716 -7.209  1.949  -0.648 -0.945 C02 VU1 8  
VU1 C03 C8  C 0 1 Y N N N N N -1.753 -15.185 -5.949  0.655  -0.286 -1.258 C03 VU1 9  
VU1 C04 C9  C 0 1 Y N N N N N -0.696 -16.079 -5.767  0.065  0.795  -0.628 C04 VU1 10 
VU1 C05 C10 C 0 1 Y N N N N N 0.001  -16.540 -6.891  0.767  1.521  0.317  C05 VU1 11 
VU1 C06 C11 C 0 1 Y N N N N N -0.346 -16.086 -8.166  2.060  1.167  0.644  C06 VU1 12 
VU1 C07 C12 C 0 1 N N N N N N -0.325 -16.559 -4.326  -1.349 1.185  -0.975 C07 VU1 13 
VU1 C09 C13 C 0 1 N N N N N N 0.828  -16.387 -2.532  -2.243 -0.974 -0.340 C09 VU1 14 
VU1 N01 N1  N 0 1 N N N N N N 0.637  -15.849 -3.723  -2.283 0.473  -0.092 N01 VU1 15 
VU1 H1  H1  H 0 1 N N N N N N 1.848  -16.127 -0.654  -2.733 -1.498 1.692  H1  VU1 16 
VU1 H2  H2  H 0 1 N N N N N N 2.913  -16.070 -2.100  -3.098 -2.766 0.497  H2  VU1 17 
VU1 H3  H3  H 0 1 N N N N N N 2.897  -13.840 -1.467  -4.950 -1.409 -0.405 H3  VU1 18 
VU1 H4  H4  H 0 1 N N N N N N 1.205  -13.907 -0.868  -5.170 -1.658 1.344  H4  VU1 19 
VU1 H5  H5  H 0 1 N N N N N N 2.240  -13.612 -3.696  -5.577 0.716  0.680  H5  VU1 20 
VU1 H6  H6  H 0 1 N N N N N N 0.985  -12.663 -2.829  -4.202 0.565  1.801  H6  VU1 21 
VU1 H7  H7  H 0 1 N N N N N N 0.052  -14.176 -4.586  -4.016 0.782  -1.239 H7  VU1 22 
VU1 H8  H8  H 0 1 N N N N N N -0.577 -14.510 -2.937  -3.639 2.077  -0.077 H8  VU1 23 
VU1 H10 H10 H 0 1 N N N N N N -2.906 -14.003 -7.334  2.409  -1.493 -1.437 H10 VU1 24 
VU1 H11 H11 H 0 1 N N N N N N -2.312 -14.849 -5.088  0.102  -0.849 -1.995 H11 VU1 25 
VU1 H12 H12 H 0 1 N N N N N N 0.808  -17.248 -6.772  0.300  2.365  0.805  H12 VU1 26 
VU1 H13 H13 H 0 1 N N N N N N 0.197  -16.427 -9.035  2.605  1.732  1.386  H13 VU1 27 
VU1 H14 H14 H 0 1 N N N N N N -1.231 -16.504 -3.704  -1.472 2.260  -0.844 H14 VU1 28 
VU1 H15 H15 H 0 1 N N N N N N 0.012  -17.604 -4.391  -1.555 0.919  -2.012 H15 VU1 29 
VU1 H16 H16 H 0 1 N N N N N N -0.113 -16.301 -1.968  -1.215 -1.328 -0.257 H16 VU1 30 
VU1 H17 H17 H 0 1 N N N N N N 1.073  -17.450 -2.677  -2.619 -1.181 -1.342 H17 VU1 31 
VU1 O1  O2  O 0 1 N Y N N N N -2.054 -13.291 -9.822  4.629  -1.351 -0.266 O1  VU1 32 
VU1 H9  H9  H 0 1 N Y N N N N -2.251 -13.075 -10.726 5.537  -1.563 -0.011 H9  VU1 33 
# 
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 
VU1 OH  CH  DOUB N N 1  
VU1 CH  C01 SING N N 2  
VU1 C01 C06 DOUB Y N 3  
VU1 C01 C02 SING Y N 4  
VU1 C06 C05 SING Y N 5  
VU1 C02 C03 DOUB Y N 6  
VU1 C05 C04 DOUB Y N 7  
VU1 C03 C04 SING Y N 8  
VU1 C04 C07 SING N N 9  
VU1 C07 N01 SING N N 10 
VU1 N01 C13 SING N N 11 
VU1 N01 C09 SING N N 12 
VU1 C13 C12 SING N N 13 
VU1 C12 C11 SING N N 14 
VU1 C09 C10 SING N N 15 
VU1 C10 C11 SING N N 16 
VU1 C10 H1  SING N N 17 
VU1 C10 H2  SING N N 18 
VU1 C11 H3  SING N N 19 
VU1 C11 H4  SING N N 20 
VU1 C12 H5  SING N N 21 
VU1 C12 H6  SING N N 22 
VU1 C13 H7  SING N N 23 
VU1 C13 H8  SING N N 24 
VU1 CH  O1  SING N N 25 
VU1 C02 H10 SING N N 26 
VU1 C03 H11 SING N N 27 
VU1 C05 H12 SING N N 28 
VU1 C06 H13 SING N N 29 
VU1 C07 H14 SING N N 30 
VU1 C07 H15 SING N N 31 
VU1 C09 H16 SING N N 32 
VU1 C09 H17 SING N N 33 
VU1 O1  H9  SING N N 34 
# 
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 
VU1 SMILES           ACDLabs              12.01 "C2CCCN(Cc1ccc(C(O)=O)cc1)C2"                                                                 
VU1 InChI            InChI                1.03  "InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)" 
VU1 InChIKey         InChI                1.03  RNCCMTVMMFUIKR-UHFFFAOYSA-N                                                                   
VU1 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(CN2CCCCC2)cc1"                                                                   
VU1 SMILES           CACTVS               3.385 "OC(=O)c1ccc(CN2CCCCC2)cc1"                                                                   
VU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCCCC2)C(=O)O"                                                                   
VU1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCCCC2)C(=O)O"                                                                   
# 
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 
VU1 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(piperidin-1-yl)methyl]benzoic acid" 
VU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(piperidin-1-ylmethyl)benzoic 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 
VU1 "Create component" 2020-09-14 RCSB 
VU1 "Initial release"  2021-10-06 RCSB 
VU1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            VU1 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CH 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
