data_PFT
# 
_chem_comp.id                                    PFT 
_chem_comp.name                                  "4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 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                     2009-10-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        255.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PFT 
_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        3K99 
_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 
PFT N1   N1   N 0 1 N N N 47.361 72.417 63.975 0.746  0.757  0.266  N1   PFT 1  
PFT C2   C2   C 0 1 N N N 46.884 72.346 65.331 -0.486 1.276  0.441  C2   PFT 2  
PFT C3   C3   C 0 1 N N N 47.946 73.704 63.390 2.014  1.492  0.284  C3   PFT 3  
PFT C4   C4   C 0 1 N N N 47.400 71.290 62.903 1.074  -0.652 0.026  C4   PFT 4  
PFT C5   C5   C 0 1 Y N N 46.346 70.976 65.746 -1.674 0.419  0.288  C5   PFT 5  
PFT O6   O6   O 0 1 N N N 47.003 73.377 65.940 -0.615 2.451  0.726  O6   PFT 6  
PFT C7   C7   C 0 1 Y N N 48.341 73.278 61.927 3.123  0.499  0.045  C7   PFT 7  
PFT C8   C8   C 0 1 Y N N 48.003 71.875 61.701 2.572  -0.758 -0.107 C8   PFT 8  
PFT C9   C9   C 0 1 Y N N 47.329 70.241 66.533 -2.770 0.863  -0.468 C9   PFT 9  
PFT C10  C10  C 0 1 Y N N 45.055 70.472 65.411 -1.714 -0.842 0.891  C10  PFT 10 
PFT C11  C11  C 0 1 Y N N 48.948 73.955 60.815 4.495  0.665  -0.034 C11  PFT 11 
PFT C12  C12  C 0 1 Y N N 48.219 71.128 60.485 3.392  -1.849 -0.337 C12  PFT 12 
PFT C13  C13  C 0 1 Y N N 47.157 68.944 67.073 -3.883 0.052  -0.607 C13  PFT 13 
PFT O14  O14  O 0 1 N N N 48.581 70.731 66.853 -2.738 2.084  -1.060 O14  PFT 14 
PFT C15  C15  C 0 1 Y N N 44.800 69.184 65.907 -2.825 -1.639 0.745  C15  PFT 15 
PFT C16  C16  C 0 1 Y N N 49.189 73.221 59.552 5.313  -0.424 -0.266 C16  PFT 16 
PFT C17  C17  C 0 1 Y N N 48.813 71.805 59.417 4.761  -1.682 -0.417 C17  PFT 17 
PFT C18  C18  C 0 1 Y N N 45.835 68.489 66.697 -3.913 -1.195 -0.001 C18  PFT 18 
PFT O19  O19  O 0 1 N N N 45.521 67.282 67.121 -5.006 -1.987 -0.139 O19  PFT 19 
PFT H3   H3   H 0 1 N N N 47.211 74.522 63.391 2.016  2.245  -0.504 H3   PFT 20 
PFT H2   H2   H 0 1 N N N 48.819 74.051 63.962 2.150  1.970  1.254  H2   PFT 21 
PFT H4   H4   H 0 1 N N N 48.001 70.441 63.260 0.734  -1.259 0.865  H4   PFT 22 
PFT H41  H41  H 0 1 N N N 46.383 70.931 62.686 0.597  -0.992 -0.893 H41  PFT 23 
PFT H10  H10  H 0 1 N N N 44.338 71.031 64.828 -0.871 -1.191 1.470  H10  PFT 24 
PFT H11  H11  H 0 1 N N N 49.227 74.995 60.900 4.927  1.648  0.087  H11  PFT 25 
PFT H12  H12  H 0 1 N N N 47.933 70.090 60.404 2.962  -2.833 -0.452 H12  PFT 26 
PFT H13  H13  H 0 1 N N N 47.879 68.395 67.658 -4.728 0.391  -1.188 H13  PFT 27 
PFT HO14 HO14 H 0 0 N N N 49.051 70.087 67.369 -2.375 2.077  -1.956 HO14 PFT 28 
PFT H15  H15  H 0 1 N N N 43.852 68.704 65.712 -2.854 -2.613 1.211  H15  PFT 29 
PFT H16  H16  H 0 1 N N N 49.647 73.732 58.718 6.384  -0.292 -0.327 H16  PFT 30 
PFT H17  H17  H 0 1 N N N 48.997 71.286 58.488 5.400  -2.534 -0.596 H17  PFT 31 
PFT HO19 HO19 H 0 0 N N N 44.643 67.063 66.832 -4.969 -2.578 -0.904 HO19 PFT 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 
PFT N1  C2   SING N N 1  
PFT N1  C3   SING N N 2  
PFT N1  C4   SING N N 3  
PFT C2  C5   SING N N 4  
PFT C2  O6   DOUB N N 5  
PFT C3  C7   SING N N 6  
PFT C4  C8   SING N N 7  
PFT C5  C9   DOUB Y N 8  
PFT C5  C10  SING Y N 9  
PFT C7  C8   DOUB Y N 10 
PFT C7  C11  SING Y N 11 
PFT C8  C12  SING Y N 12 
PFT C9  C13  SING Y N 13 
PFT C9  O14  SING N N 14 
PFT C10 C15  DOUB Y N 15 
PFT C11 C16  DOUB Y N 16 
PFT C12 C17  DOUB Y N 17 
PFT C13 C18  DOUB Y N 18 
PFT C15 C18  SING Y N 19 
PFT C16 C17  SING Y N 20 
PFT C18 O19  SING N N 21 
PFT C3  H3   SING N N 22 
PFT C3  H2   SING N N 23 
PFT C4  H4   SING N N 24 
PFT C4  H41  SING N N 25 
PFT C10 H10  SING N N 26 
PFT C11 H11  SING N N 27 
PFT C12 H12  SING N N 28 
PFT C13 H13  SING N N 29 
PFT O14 HO14 SING N N 30 
PFT C15 H15  SING N N 31 
PFT C16 H16  SING N N 32 
PFT C17 H17  SING N N 33 
PFT O19 HO19 SING N N 34 
# 
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 
PFT SMILES           ACDLabs              11.02 "O=C(c1ccc(O)cc1O)N3Cc2ccccc2C3"                                                                 
PFT SMILES_CANONICAL CACTVS               3.352 "Oc1ccc(c(O)c1)C(=O)N2Cc3ccccc3C2"                                                               
PFT SMILES           CACTVS               3.352 "Oc1ccc(c(O)c1)C(=O)N2Cc3ccccc3C2"                                                               
PFT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CN(C2)C(=O)c3ccc(cc3O)O"                                                             
PFT SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CN(C2)C(=O)c3ccc(cc3O)O"                                                             
PFT InChI            InChI                1.03  "InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2" 
PFT InChIKey         InChI                1.03  FYANAIGOGAIFAF-UHFFFAOYSA-N                                                                      
# 
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 
PFT "SYSTEMATIC NAME" ACDLabs              11.02 "1,3-dihydro-2H-isoindol-2-yl(2,4-dihydroxyphenyl)methanone" 
PFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1,3-dihydroisoindol-2-yl-(2,4-dihydroxyphenyl)methanone"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PFT "Create component"     2009-10-22 RCSB 
PFT "Modify aromatic_flag" 2011-06-04 RCSB 
PFT "Modify descriptor"    2011-06-04 RCSB 
# 
