data_0TI
# 
_chem_comp.id                                    0TI 
_chem_comp.name                                  "(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 F N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-16 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        167.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0TI 
_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        5FZH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
0TI C   C   C 0 1 Y N N 87.019 62.590 12.211 2.254  -1.154 -0.187 C   0TI 1  
0TI F   F   F 0 1 N N N 88.016 60.465 12.059 3.594  0.780  0.101  F   0TI 2  
0TI N   N   N 0 1 N N N 88.239 65.444 14.308 -1.488 -1.341 -0.059 N   0TI 3  
0TI O   O   O 0 1 N N N 89.626 66.250 15.952 -3.508 -0.312 0.212  O   0TI 4  
0TI C1  C1  C 0 1 Y N N 87.017 63.867 12.756 1.010  -1.746 -0.239 C1  0TI 5  
0TI O1  O1  O 0 1 N N N 91.290 63.948 15.040 -1.687 1.898  -0.667 O1  0TI 6  
0TI C2  C2  C 0 1 Y N N 88.026 64.234 13.650 -0.139 -0.980 -0.052 C2  0TI 7  
0TI C3  C3  C 0 1 Y N N 89.046 63.344 13.981 -0.008 0.382  0.185  C3  0TI 8  
0TI C4  C4  C 0 1 Y N N 89.074 62.077 13.403 1.234  0.973  0.236  C4  0TI 9  
0TI C5  C5  C 0 1 Y N N 88.044 61.734 12.553 2.373  0.205  0.051  C5  0TI 10 
0TI C6  C6  C 0 1 N N R 89.877 63.939 15.112 -1.411 0.924  0.342  C6  0TI 11 
0TI C7  C7  C 0 1 N N N 89.283 65.376 15.165 -2.296 -0.291 0.163  C7  0TI 12 
0TI H   H   H 0 1 N N N 86.237 62.275 11.536 3.141  -1.754 -0.327 H   0TI 13 
0TI HN  HN  H 0 1 N N N 87.686 66.265 14.164 -1.805 -2.246 -0.207 HN  0TI 14 
0TI H1  H1  H 0 1 N N N 86.242 64.571 12.491 0.925  -2.807 -0.425 H1  0TI 15 
0TI HO1 HO1 H 0 1 N N N 91.617 64.793 15.325 -2.574 2.278  -0.613 HO1 0TI 16 
0TI H4  H4  H 0 1 N N N 89.877 61.386 13.614 1.322  2.034  0.422  H4  0TI 17 
0TI H6  H6  H 0 1 N N N 89.575 63.433 16.041 -1.545 1.354  1.334  H6  0TI 18 
# 
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 
0TI C  C1  DOUB Y N 1  
0TI C  C5  SING Y N 2  
0TI F  C5  SING N N 3  
0TI N  C2  SING N N 4  
0TI N  C7  SING N N 5  
0TI O  C7  DOUB N N 6  
0TI C1 C2  SING Y N 7  
0TI O1 C6  SING N N 8  
0TI C2 C3  DOUB Y N 9  
0TI C3 C4  SING Y N 10 
0TI C3 C6  SING N N 11 
0TI C4 C5  DOUB Y N 12 
0TI C6 C7  SING N N 13 
0TI C  H   SING N N 14 
0TI N  HN  SING N N 15 
0TI C1 H1  SING N N 16 
0TI O1 HO1 SING N N 17 
0TI C4 H4  SING N N 18 
0TI C6 H6  SING N N 19 
# 
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 
0TI SMILES           ACDLabs              12.01 "c2cc1NC(=O)C(O)c1cc2F"                                                            
0TI InChI            InChI                1.03  "InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m1/s1" 
0TI InChIKey         InChI                1.03  XYDTZHMQTYEJQN-SSDOTTSWSA-N                                                        
0TI SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C(=O)Nc2ccc(F)cc12"                                                        
0TI SMILES           CACTVS               3.385 "O[CH]1C(=O)Nc2ccc(F)cc12"                                                         
0TI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)[C@H](C(=O)N2)O"                                                      
0TI SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)C(C(=O)N2)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 
0TI "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one" 
0TI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-5-fluoranyl-3-oxidanyl-1,3-dihydroindol-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 
0TI "Create component" 2016-03-16 EBI  
0TI "Initial release"  2016-05-25 RCSB 
# 
