data_VLI
# 
_chem_comp.id                                    VLI 
_chem_comp.name                                  "(3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 F3 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_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                        231.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VLI 
_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        7FLL 
_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 
VLI C7 C1  C 0 1 N N N 47.151 29.654 28.005 1.073  1.558  0.115  C7 VLI 1  
VLI C8 C2  C 0 1 N N S 47.332 30.744 26.971 0.944  0.107  0.527  C8 VLI 2  
VLI C9 C3  C 0 1 N N N 48.216 31.885 27.523 1.768  -0.789 -0.401 C9 VLI 3  
VLI O1 O1  O 0 1 N N N 47.968 30.152 25.928 1.355  -0.067 1.884  O1 VLI 4  
VLI C1 C4  C 0 1 Y N N 43.272 31.172 26.212 -3.250 -0.128 -0.085 C1 VLI 5  
VLI C5 C5  C 0 1 Y N N 45.113 30.137 27.188 -1.121 0.987  -0.071 C5 VLI 6  
VLI C6 C6  C 0 1 Y N N 43.785 30.118 26.940 -2.496 1.007  -0.300 C6 VLI 7  
VLI C4 C7  C 0 1 Y N N 45.941 31.138 26.691 -0.531 -0.188 0.375  C4 VLI 8  
VLI C3 C8  C 0 1 Y N N 45.444 32.193 25.998 -1.286 -1.319 0.590  C3 VLI 9  
VLI C2 C9  C 0 1 Y N N 44.079 32.211 25.757 -2.650 -1.292 0.360  C2 VLI 10 
VLI F2 F1  F 0 1 N N N 47.953 32.096 28.780 3.119  -0.437 -0.309 F2 VLI 11 
VLI F  F2  F 0 1 N N N 49.518 31.644 27.455 1.607  -2.126 -0.022 F  VLI 12 
VLI F1 F3  F 0 1 N N N 48.037 33.028 26.902 1.331  -0.622 -1.719 F1 VLI 13 
VLI O  O2  O 0 1 N N N 47.967 29.208 28.707 2.095  2.210  0.081  O  VLI 14 
VLI N  N1  N 0 1 N N N 45.831 29.297 28.007 -0.158 1.987  -0.213 N  VLI 15 
VLI C  C10 C 0 1 N N N 41.823 31.149 25.897 -4.736 -0.098 -0.334 C  VLI 16 
VLI H1 H1  H 0 1 N N N 48.421 29.374 26.233 2.287  0.140  2.042  H1 VLI 17 
VLI H2 H2  H 0 1 N N N 43.155 29.316 27.295 -2.971 1.912  -0.647 H2 VLI 18 
VLI H3 H3  H 0 1 N N N 46.086 32.987 25.648 -0.814 -2.227 0.937  H3 VLI 19 
VLI H4 H4  H 0 1 N N N 43.640 33.035 25.214 -3.245 -2.178 0.528  H4 VLI 20 
VLI H5 H5  H 0 1 N N N 45.444 28.536 28.528 -0.354 2.887  -0.516 H5 VLI 21 
VLI H6 H6  H 0 1 N N N 41.663 30.622 24.945 -4.936 -0.381 -1.368 H6 VLI 22 
VLI H7 H7  H 0 1 N N N 41.282 30.628 26.700 -5.231 -0.800 0.337  H7 VLI 23 
VLI H8 H8  H 0 1 N N N 41.450 32.180 25.813 -5.115 0.907  -0.153 H8 VLI 24 
# 
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 
VLI C2 C3 DOUB Y N 1  
VLI C2 C1 SING Y N 2  
VLI C  C1 SING N N 3  
VLI O1 C8 SING N N 4  
VLI C3 C4 SING Y N 5  
VLI C1 C6 DOUB Y N 6  
VLI C4 C8 SING N N 7  
VLI C4 C5 DOUB Y N 8  
VLI F1 C9 SING N N 9  
VLI C6 C5 SING Y N 10 
VLI C8 C9 SING N N 11 
VLI C8 C7 SING N N 12 
VLI C5 N  SING N N 13 
VLI F  C9 SING N N 14 
VLI C9 F2 SING N N 15 
VLI C7 N  SING N N 16 
VLI C7 O  DOUB N N 17 
VLI O1 H1 SING N N 18 
VLI C6 H2 SING N N 19 
VLI C3 H3 SING N N 20 
VLI C2 H4 SING N N 21 
VLI N  H5 SING N N 22 
VLI C  H6 SING N N 23 
VLI C  H7 SING N N 24 
VLI C  H8 SING N N 25 
# 
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 
VLI SMILES           ACDLabs              12.01 "FC(F)(F)C1(O)c2ccc(C)cc2NC1=O"                                                                    
VLI InChI            InChI                1.06  "InChI=1S/C10H8F3NO2/c1-5-2-3-6-7(4-5)14-8(15)9(6,16)10(11,12)13/h2-4,16H,1H3,(H,14,15)/t9-/m0/s1" 
VLI InChIKey         InChI                1.06  FIEVIPASBRMCMZ-VIFPVBQESA-N                                                                        
VLI SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2c(NC(=O)[C@]2(O)C(F)(F)F)c1"                                                               
VLI SMILES           CACTVS               3.385 "Cc1ccc2c(NC(=O)[C]2(O)C(F)(F)F)c1"                                                                
VLI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)NC(=O)[C@@]2(C(F)(F)F)O"                                                              
VLI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)NC(=O)C2(C(F)(F)F)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 
VLI "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one" 
VLI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-6-methyl-3-oxidanyl-3-(trifluoromethyl)-1~{H}-indol-2-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VLI "Create component" 2022-08-29 RCSB 
VLI "Initial release"  2022-11-02 RCSB 
# 
