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 #