data_VQ6
# 
_chem_comp.id                                    VQ6 
_chem_comp.name                                  "(2R)-(cyclopropylamino)(2,6-difluorophenyl)acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 F2 N O2" 
_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                        227.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VQ6 
_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        7FKR 
_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 
VQ6 C7  C1  C 0 1 N N N 53.373 20.313 19.206 -0.742 -1.412 -0.919 C7  VQ6 1  
VQ6 C8  C2  C 0 1 N N N 54.794 18.978 21.852 -2.703 0.206  0.908  C8  VQ6 2  
VQ6 C9  C3  C 0 1 N N N 55.180 18.254 23.106 -4.013 0.609  0.230  C9  VQ6 3  
VQ6 O1  O1  O 0 1 N N N 53.907 19.328 18.746 0.025  -2.496 -1.115 O1  VQ6 4  
VQ6 C1  C4  C 0 1 Y N N 49.285 20.442 20.694 2.484  1.573  -0.816 C1  VQ6 5  
VQ6 C5  C5  C 0 1 Y N N 50.009 22.058 22.217 3.197  0.068  0.906  C5  VQ6 6  
VQ6 C6  C6  C 0 1 N N R 53.047 20.406 20.854 -0.482 -0.507 0.258  C6  VQ6 7  
VQ6 C4  C7  C 0 1 Y N N 51.287 21.707 22.010 1.912  -0.442 0.992  C4  VQ6 8  
VQ6 C3  C8  C 0 1 Y N N 51.645 20.724 21.124 0.916  0.048  0.166  C3  VQ6 9  
VQ6 C2  C9  C 0 1 Y N N 50.576 20.083 20.488 1.201  1.060  -0.735 C2  VQ6 10 
VQ6 F1  F1  F 0 1 N N N 50.758 19.059 19.709 0.227  1.547  -1.534 F1  VQ6 11 
VQ6 F   F2  F 0 1 N N N 52.156 22.292 22.721 1.635  -1.427 1.875  F   VQ6 12 
VQ6 C   C10 C 0 1 Y N N 49.019 21.429 21.550 3.481  1.075  0.002  C   VQ6 13 
VQ6 O   O2  O 0 1 N N N 52.990 21.368 18.646 -1.638 -1.159 -1.689 O   VQ6 14 
VQ6 N   N1  N 0 1 N N N 53.392 19.049 21.447 -1.449 0.598  0.250  N   VQ6 15 
VQ6 C10 C11 C 0 1 N N N 55.198 19.734 23.066 -3.564 1.319  1.508  C10 VQ6 16 
VQ6 H1  H1  H 0 1 N N N 55.534 18.947 21.039 -2.680 -0.750 1.432  H1  VQ6 17 
VQ6 H2  H2  H 0 1 N N N 54.415 17.729 23.696 -3.946 1.164  -0.705 H2  VQ6 18 
VQ6 H3  H3  H 0 1 N N N 56.125 17.693 23.149 -4.853 -0.083 0.307  H3  VQ6 19 
VQ6 H4  H4  H 0 1 N N N 54.024 19.439 17.810 -0.180 -3.046 -1.883 H4  VQ6 20 
VQ6 H5  H5  H 0 1 N N N 48.485 19.937 20.173 2.708  2.360  -1.521 H5  VQ6 21 
VQ6 H6  H6  H 0 1 N N N 49.772 22.845 22.918 3.976  -0.320 1.545  H6  VQ6 22 
VQ6 H7  H7  H 0 1 N N N 53.706 21.176 21.283 -0.587 -1.075 1.183  H7  VQ6 23 
VQ6 H8  H8  H 0 1 N N N 47.995 21.730 21.712 4.483  1.473  -0.064 H8  VQ6 24 
VQ6 H9  H9  H 0 1 N N N 52.815 18.889 22.248 -1.059 1.424  0.678  H9  VQ6 25 
VQ6 H11 H11 H 0 1 N N N 56.158 20.271 23.083 -4.107 1.096  2.426  H11 VQ6 26 
VQ6 H12 H12 H 0 1 N N N 54.447 20.307 23.630 -3.201 2.343  1.413  H12 VQ6 27 
# 
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 
VQ6 O   C7  DOUB N N 1  
VQ6 O1  C7  SING N N 2  
VQ6 C7  C6  SING N N 3  
VQ6 F1  C2  SING N N 4  
VQ6 C2  C1  DOUB Y N 5  
VQ6 C2  C3  SING Y N 6  
VQ6 C1  C   SING Y N 7  
VQ6 C6  C3  SING N N 8  
VQ6 C6  N   SING N N 9  
VQ6 C3  C4  DOUB Y N 10 
VQ6 N   C8  SING N N 11 
VQ6 C   C5  DOUB Y N 12 
VQ6 C8  C10 SING N N 13 
VQ6 C8  C9  SING N N 14 
VQ6 C4  C5  SING Y N 15 
VQ6 C4  F   SING N N 16 
VQ6 C10 C9  SING N N 17 
VQ6 C8  H1  SING N N 18 
VQ6 C9  H2  SING N N 19 
VQ6 C9  H3  SING N N 20 
VQ6 O1  H4  SING N N 21 
VQ6 C1  H5  SING N N 22 
VQ6 C5  H6  SING N N 23 
VQ6 C6  H7  SING N N 24 
VQ6 C   H8  SING N N 25 
VQ6 N   H9  SING N N 26 
VQ6 C10 H11 SING N N 27 
VQ6 C10 H12 SING N N 28 
# 
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 
VQ6 SMILES           ACDLabs              12.01 "OC(=O)C(NC1CC1)c1c(F)cccc1F"                                                                               
VQ6 InChI            InChI                1.06  "InChI=1S/C11H11F2NO2/c12-7-2-1-3-8(13)9(7)10(11(15)16)14-6-4-5-6/h1-3,6,10,14H,4-5H2,(H,15,16)/t10-/m1/s1" 
VQ6 InChIKey         InChI                1.06  LLCVJLSDVSYPMV-SNVBAGLBSA-N                                                                                 
VQ6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](NC1CC1)c2c(F)cccc2F"                                                                           
VQ6 SMILES           CACTVS               3.385 "OC(=O)[CH](NC1CC1)c2c(F)cccc2F"                                                                            
VQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)F)[C@H](C(=O)O)NC2CC2)F"                                                                       
VQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)F)C(C(=O)O)NC2CC2)F"                                                                           
# 
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 
VQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-(cyclopropylamino)(2,6-difluorophenyl)acetic acid"                 
VQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[2,6-bis(fluoranyl)phenyl]-2-(cyclopropylamino)ethanoic 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 
VQ6 "Create component" 2022-09-02 RCSB 
VQ6 "Initial release"  2022-11-02 RCSB 
# 
