data_V5O
# 
_chem_comp.id                                    V5O 
_chem_comp.name                                  "(2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_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                        231.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V5O 
_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        7FMJ 
_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 
V5O C7  C1  C 0 1 N N N 20.779 12.873 -39.227 -3.629 0.412  0.016  C7  V5O 1  
V5O C8  C2  C 0 1 N N N 22.004 13.225 -38.384 -5.028 0.182  0.032  C8  V5O 2  
V5O C9  C3  C 0 1 N N N 14.616 11.193 -42.649 3.409  1.606  -0.190 C9  V5O 3  
V5O O1  O1  O 0 1 N N N 21.867 14.066 -37.526 -5.883 1.225  0.053  O1  V5O 4  
V5O C1  C4  C 0 1 Y N N 16.195 13.775 -40.602 0.923  -1.248 -0.069 C1  V5O 5  
V5O C5  C5  C 0 1 Y N N 18.503 13.263 -40.073 -1.323 -0.395 -0.026 C5  V5O 6  
V5O C6  C6  C 0 1 N N N 19.695 13.589 -39.274 -2.773 -0.633 -0.011 C6  V5O 7  
V5O C4  C7  C 0 1 Y N N 18.467 12.262 -41.020 -0.826 0.914  -0.013 C4  V5O 8  
V5O C3  C8  C 0 1 Y N N 17.313 12.007 -41.754 0.532  1.133  -0.039 C3  V5O 9  
V5O C2  C9  C 0 1 Y N N 16.174 12.762 -41.540 1.412  0.055  -0.061 C2  V5O 10 
V5O O2  O2  O 0 1 N N N 14.136 14.546 -42.436 3.478  -1.872 0.110  O2  V5O 11 
V5O C12 C10 C 0 1 N N N 14.090 13.434 -42.643 3.717  -0.687 0.014  C12 V5O 12 
V5O C11 C11 C 0 1 N N N 12.968 12.781 -43.384 5.103  -0.082 -0.023 C11 V5O 13 
V5O C10 C12 C 0 1 N N N 13.160 11.332 -43.055 4.871  1.418  0.271  C10 V5O 14 
V5O N   N1  N 0 1 N N N 15.002 12.523 -42.251 2.788  0.281  -0.075 N   V5O 15 
V5O C   C13 C 0 1 Y N N 17.363 14.006 -39.883 -0.434 -1.476 -0.054 C   V5O 16 
V5O O   O3  O 0 1 N N N 23.016 12.656 -38.627 -5.457 -0.956 0.025  O   V5O 17 
V5O H1  H1  H 0 1 N N N 20.816 11.972 -39.822 -3.248 1.422  0.022  H1  V5O 18 
V5O H2  H2  H 0 1 N N N 14.721 10.489 -41.810 2.898  2.319  0.458  H2  V5O 19 
V5O H3  H3  H 0 1 N N N 15.226 10.847 -43.497 3.378  1.949  -1.224 H3  V5O 20 
V5O H4  H4  H 0 1 N N N 22.694 14.200 -37.078 -6.815 0.970  0.062  H4  V5O 21 
V5O H5  H5  H 0 1 N N N 15.317 14.379 -40.429 1.610  -2.082 -0.090 H5  V5O 22 
V5O H6  H6  H 0 1 N N N 19.667 14.492 -38.682 -3.154 -1.644 -0.021 H6  V5O 23 
V5O H7  H7  H 0 1 N N N 19.350 11.665 -41.195 -1.508 1.751  0.009  H7  V5O 24 
V5O H8  H8  H 0 1 N N N 17.306 11.218 -42.492 0.916  2.142  -0.033 H8  V5O 25 
V5O H9  H9  H 0 1 N N N 13.051 12.957 -44.467 5.735  -0.528 0.745  H9  V5O 26 
V5O H10 H10 H 0 1 N N N 11.992 13.143 -43.028 5.550  -0.213 -1.009 H10 V5O 27 
V5O H11 H11 H 0 1 N N N 12.501 11.036 -42.226 5.548  2.039  -0.316 H11 V5O 28 
V5O H12 H12 H 0 1 N N N 12.946 10.707 -43.935 4.976  1.628  1.335  H12 V5O 29 
V5O H13 H13 H 0 1 N N N 17.374 14.798 -39.149 -0.812 -2.487 -0.065 H13 V5O 30 
# 
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 
V5O C11 C10 SING N N 1  
V5O C11 C12 SING N N 2  
V5O C10 C9  SING N N 3  
V5O C9  N   SING N N 4  
V5O C12 O2  DOUB N N 5  
V5O C12 N   SING N N 6  
V5O N   C2  SING N N 7  
V5O C3  C2  DOUB Y N 8  
V5O C3  C4  SING Y N 9  
V5O C2  C1  SING Y N 10 
V5O C4  C5  DOUB Y N 11 
V5O C1  C   DOUB Y N 12 
V5O C5  C   SING Y N 13 
V5O C5  C6  SING N N 14 
V5O C6  C7  DOUB N E 15 
V5O C7  C8  SING N N 16 
V5O O   C8  DOUB N N 17 
V5O C8  O1  SING N N 18 
V5O C7  H1  SING N N 19 
V5O C9  H2  SING N N 20 
V5O C9  H3  SING N N 21 
V5O O1  H4  SING N N 22 
V5O C1  H5  SING N N 23 
V5O C6  H6  SING N N 24 
V5O C4  H7  SING N N 25 
V5O C3  H8  SING N N 26 
V5O C11 H9  SING N N 27 
V5O C11 H10 SING N N 28 
V5O C10 H11 SING N N 29 
V5O C10 H12 SING N N 30 
V5O C   H13 SING N N 31 
# 
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 
V5O SMILES           ACDLabs              12.01 "O=C(O)/C=C/c1ccc(cc1)N1CCCC1=O"                                                                    
V5O InChI            InChI                1.06  "InChI=1S/C13H13NO3/c15-12-2-1-9-14(12)11-6-3-10(4-7-11)5-8-13(16)17/h3-8H,1-2,9H2,(H,16,17)/b8-5+" 
V5O InChIKey         InChI                1.06  SMWOSZUZMNXRKC-VMPITWQZSA-N                                                                         
V5O SMILES_CANONICAL CACTVS               3.385 "OC(=O)/C=C/c1ccc(cc1)N2CCCC2=O"                                                                    
V5O SMILES           CACTVS               3.385 "OC(=O)C=Cc1ccc(cc1)N2CCCC2=O"                                                                      
V5O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1/C=C/C(=O)O)N2CCCC2=O"                                                                    
V5O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=CC(=O)O)N2CCCC2=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 
V5O "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid"             
V5O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]prop-2-enoic 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 
V5O "Create component" 2022-08-29 RCSB 
V5O "Initial release"  2022-11-02 RCSB 
# 
