data_VKO
# 
_chem_comp.id                                    VKO 
_chem_comp.name                                  "1-{[(2-methylphenyl)methyl]carbamoyl}cyclopropane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 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                        233.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VKO 
_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        7FKY 
_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 
VKO C7  C1  C 0 1 N N N -0.926 15.320 -35.756 -0.890 -1.055 0.905  C7  VKO 1  
VKO C8  C2  C 0 1 N N N -1.641 15.937 -37.877 1.508  -0.830 0.536  C8  VKO 2  
VKO C9  C3  C 0 1 N N N -2.757 16.160 -38.758 2.692  -0.131 -0.082 C9  VKO 3  
VKO O1  O1  O 0 1 N N N -4.293 15.953 -37.071 1.369  1.914  -0.483 O1  VKO 4  
VKO C1  C4  C 0 1 Y N N -0.259 12.790 -35.911 -2.709 -0.595 -0.752 C1  VKO 5  
VKO C5  C5  C 0 1 Y N N -2.396 13.586 -35.016 -2.772 0.531  1.360  C5  VKO 6  
VKO C6  C6  C 0 1 Y N N -1.194 13.904 -35.576 -2.158 -0.354 0.493  C6  VKO 7  
VKO C4  C7  C 0 1 Y N N -2.656 12.243 -34.795 -3.935 1.175  0.982  C4  VKO 8  
VKO C3  C8  C 0 1 Y N N -1.771 11.250 -35.132 -4.486 0.933  -0.263 C3  VKO 9  
VKO C2  C9  C 0 1 Y N N -0.578 11.504 -35.694 -3.873 0.048  -1.130 C2  VKO 10 
VKO O2  O2  O 0 1 N N N -5.069 16.745 -38.835 3.538  2.068  -0.092 O2  VKO 11 
VKO C12 C10 C 0 1 N N N -4.142 16.279 -38.185 2.564  1.364  -0.219 C12 VKO 12 
VKO C11 C11 C 0 1 N N N -2.449 16.993 -39.938 4.082  -0.697 0.217  C11 VKO 13 
VKO C10 C12 C 0 1 N N N -2.580 15.523 -40.067 3.464  -0.877 -1.172 C10 VKO 14 
VKO O   O3  O 0 1 N N N -0.507 16.073 -38.241 1.678  -1.802 1.241  O   VKO 15 
VKO N   N1  N 0 1 N N N -1.965 15.599 -36.666 0.261  -0.375 0.305  N   VKO 16 
VKO C   C13 C 0 1 N N N 1.055  13.091 -36.433 -2.037 -1.555 -1.700 C   VKO 17 
VKO H1  H1  H 0 1 N N N 0.068  15.505 -36.189 -0.799 -1.033 1.991  H1  VKO 18 
VKO H2  H2  H 0 1 N N N -1.029 15.887 -34.819 -0.919 -2.090 0.563  H2  VKO 19 
VKO H3  H3  H 0 1 N N N -5.193 16.113 -36.813 1.337  2.878  -0.563 H3  VKO 20 
VKO H4  H4  H 0 1 N N N -3.115 14.349 -34.756 -2.342 0.719  2.333  H4  VKO 21 
VKO H5  H5  H 0 1 N N N -3.595 11.966 -34.338 -4.415 1.866  1.659  H5  VKO 22 
VKO H6  H6  H 0 1 N N N -2.045 10.223 -34.938 -5.394 1.437  -0.558 H6  VKO 23 
VKO H7  H7  H 0 1 N N N 0.098  10.705 -35.961 -4.302 -0.141 -2.102 H7  VKO 24 
VKO H8  H8  H 0 1 N N N -1.462 17.469 -40.034 4.904  0.012  0.314  H8  VKO 25 
VKO H9  H9  H 0 1 N N N -3.219 17.655 -40.362 4.140  -1.575 0.860  H9  VKO 26 
VKO H10 H10 H 0 1 N N N -3.446 15.092 -40.590 3.116  -1.875 -1.442 H10 VKO 27 
VKO H11 H11 H 0 1 N N N -1.690 14.907 -40.263 3.880  -0.287 -1.988 H11 VKO 28 
VKO H12 H12 H 0 1 N N N -2.923 15.538 -36.387 0.125  0.402  -0.259 H12 VKO 29 
VKO H13 H13 H 0 1 N N N 1.016  13.118 -37.532 -1.321 -1.014 -2.318 H13 VKO 30 
VKO H14 H14 H 0 1 N N N 1.385  14.070 -36.054 -1.516 -2.324 -1.129 H14 VKO 31 
VKO H15 H15 H 0 1 N N N 1.764  12.315 -36.110 -2.788 -2.022 -2.337 H15 VKO 32 
# 
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 
VKO C10 C11 SING N N 1  
VKO C10 C9  SING N N 2  
VKO C11 C9  SING N N 3  
VKO O2  C12 DOUB N N 4  
VKO C9  C12 SING N N 5  
VKO C9  C8  SING N N 6  
VKO O   C8  DOUB N N 7  
VKO C12 O1  SING N N 8  
VKO C8  N   SING N N 9  
VKO N   C7  SING N N 10 
VKO C   C1  SING N N 11 
VKO C1  C2  DOUB Y N 12 
VKO C1  C6  SING Y N 13 
VKO C7  C6  SING N N 14 
VKO C2  C3  SING Y N 15 
VKO C6  C5  DOUB Y N 16 
VKO C3  C4  DOUB Y N 17 
VKO C5  C4  SING Y N 18 
VKO C7  H1  SING N N 19 
VKO C7  H2  SING N N 20 
VKO O1  H3  SING N N 21 
VKO C5  H4  SING N N 22 
VKO C4  H5  SING N N 23 
VKO C3  H6  SING N N 24 
VKO C2  H7  SING N N 25 
VKO C11 H8  SING N N 26 
VKO C11 H9  SING N N 27 
VKO C10 H10 SING N N 28 
VKO C10 H11 SING N N 29 
VKO N   H12 SING N N 30 
VKO C   H13 SING N N 31 
VKO C   H14 SING N N 32 
VKO C   H15 SING N N 33 
# 
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 
VKO SMILES           ACDLabs              12.01 "O=C(O)C1(CC1)C(=O)NCc1ccccc1C"                                                                         
VKO InChI            InChI                1.06  "InChI=1S/C13H15NO3/c1-9-4-2-3-5-10(9)8-14-11(15)13(6-7-13)12(16)17/h2-5H,6-8H2,1H3,(H,14,15)(H,16,17)" 
VKO InChIKey         InChI                1.06  ZRJDEOZVQDFPRH-UHFFFAOYSA-N                                                                             
VKO SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1CNC(=O)C2(CC2)C(O)=O"                                                                         
VKO SMILES           CACTVS               3.385 "Cc1ccccc1CNC(=O)C2(CC2)C(O)=O"                                                                         
VKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CNC(=O)C2(CC2)C(=O)O"                                                                         
VKO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CNC(=O)C2(CC2)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 
VKO "SYSTEMATIC NAME" ACDLabs              12.01 "1-{[(2-methylphenyl)methyl]carbamoyl}cyclopropane-1-carboxylic acid" 
VKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(2-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic 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 
VKO "Create component" 2022-08-29 RCSB 
VKO "Initial release"  2022-11-02 RCSB 
# 
