data_L81 # _chem_comp.id L81 _chem_comp.name "1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-06 _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 308.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L81 _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 2XJJ _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 L81 C1 C1 C 0 1 N N N 1.692 -1.416 -3.003 2.290 2.991 -0.320 C1 L81 1 L81 C19 C19 C 0 1 N N N 1.832 0.631 -4.420 3.172 2.213 1.901 C19 L81 2 L81 C2 C2 C 0 1 N N N 0.901 -0.245 -3.603 3.092 1.907 0.404 C2 L81 3 L81 C3 C3 C 0 1 N N N 0.170 0.558 -2.506 4.502 1.792 -0.197 C3 L81 4 L81 C4 C4 C 0 1 Y N N -0.254 -0.790 -4.418 2.470 0.547 0.172 C4 L81 5 L81 C5 C5 C 0 1 Y N N -0.257 -1.428 -5.659 1.233 0.066 0.495 C5 L81 6 L81 C6 C6 C 0 1 Y N N -1.450 -1.941 -6.192 0.882 -1.248 0.172 C6 L81 7 L81 C7 C7 C 0 1 N N N -1.444 -2.599 -7.547 -0.452 -1.766 0.517 C7 L81 8 L81 O8 O8 O 0 1 N N N -1.763 -3.783 -7.651 -0.567 -2.878 0.998 O8 L81 9 L81 N9 N9 N 0 1 N N N -1.147 -1.842 -8.648 -1.546 -1.009 0.302 N9 L81 10 L81 C10 C10 C 0 1 N N N -1.102 -2.388 -10.023 -2.923 -1.334 0.688 C10 L81 11 L81 C11 C11 C 0 1 Y N N -1.373 -1.167 -10.857 -3.805 -0.195 0.243 C11 L81 12 L81 C12 C12 C 0 1 Y N N -1.626 -1.055 -12.217 -5.170 0.001 0.359 C12 L81 13 L81 C13 C13 C 0 1 Y N N -1.839 0.192 -12.783 -5.751 1.150 -0.141 C13 L81 14 L81 C14 C14 C 0 1 Y N N -1.810 1.330 -11.991 -4.967 2.107 -0.758 C14 L81 15 L81 C15 C15 C 0 1 Y N N -1.554 1.228 -10.634 -3.604 1.912 -0.875 C15 L81 16 L81 C16 C16 C 0 1 Y N N -1.329 -0.017 -10.061 -3.022 0.760 -0.374 C16 L81 17 L81 C17 C17 C 0 1 N N N -1.033 -0.376 -8.629 -1.587 0.299 -0.358 C17 L81 18 L81 C18 C18 C 0 1 Y N N -2.645 -1.803 -5.450 1.812 -2.069 -0.486 C18 L81 19 L81 O19 O19 O 0 1 N N N -3.815 -2.314 -5.939 1.486 -3.346 -0.806 O19 L81 20 L81 C20 C20 C 0 1 Y N N -2.628 -1.181 -4.195 3.060 -1.572 -0.806 C20 L81 21 L81 C21 C21 C 0 1 Y N N -1.432 -0.687 -3.690 3.400 -0.256 -0.479 C21 L81 22 L81 N5 N5 N 0 1 N N N -1.160 -0.044 -2.490 4.590 0.423 -0.712 N5 L81 23 L81 H11C H11C H 0 0 N N N 1.881 -2.169 -3.782 2.228 2.749 -1.381 H11C L81 24 L81 HA2 HA2 H 0 1 N N N 2.651 -1.047 -2.609 1.286 3.042 0.100 HA2 L81 25 L81 HB3 HB3 H 0 1 N N N 1.111 -1.871 -2.187 2.786 3.954 -0.195 HB3 L81 26 L81 HA1 HA1 H 0 1 N N N 0.671 0.464 -1.531 4.628 2.510 -1.007 HA1 L81 27 L81 HB2 HB2 H 0 1 N N N 0.151 1.640 -2.704 5.256 1.954 0.574 HB2 L81 28 L81 HB1 HB1 H 0 1 N N N 1.373 0.843 -5.397 2.166 2.237 2.321 HB1 L81 29 L81 HC2 HC2 H 0 1 N N N 2.009 1.576 -3.886 3.756 1.439 2.399 HC2 L81 30 L81 HD3 HD3 H 0 1 N N N 2.789 0.109 -4.570 3.650 3.181 2.049 HD3 L81 31 L81 HA HA H 0 1 N N N -1.205 -0.711 -1.747 5.367 0.046 -1.154 HA L81 32 L81 H5 H5 H 0 1 N N N 0.665 -1.528 -6.213 0.523 0.704 1.000 H5 L81 33 L81 HC1 HC1 H 0 1 N N N -0.125 -2.838 -10.256 -3.236 -2.257 0.200 HC1 L81 34 L81 HD2 HD2 H 0 1 N N N -1.818 -3.205 -10.195 -2.986 -1.448 1.771 HD2 L81 35 L81 HD1 HD1 H 0 1 N N N -1.749 0.084 -7.932 -0.974 1.011 0.195 HD1 L81 36 L81 HE2 HE2 H 0 1 N N N -0.054 -0.016 -8.279 -1.219 0.209 -1.380 HE2 L81 37 L81 HB HB H 0 1 N N N -1.657 -1.940 -12.835 -5.783 -0.747 0.842 HB L81 38 L81 HC HC H 0 1 N N N -2.028 0.278 -13.843 -6.816 1.301 -0.049 HC L81 39 L81 HD HD H 0 1 N N N -1.988 2.299 -12.434 -5.420 3.006 -1.150 HD L81 40 L81 HE HE H 0 1 N N N -1.529 2.117 -10.021 -2.992 2.660 -1.357 HE L81 41 L81 HF HF H 0 1 N N N -4.432 -2.433 -5.226 1.081 -3.442 -1.679 HF L81 42 L81 HG HG H 0 1 N N N -3.539 -1.086 -3.623 3.776 -2.203 -1.312 HG L81 43 # 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 L81 C1 C2 SING N N 1 L81 C2 C3 SING N N 2 L81 C2 C4 SING N N 3 L81 C2 C19 SING N N 4 L81 C3 N5 SING N N 5 L81 C4 C5 SING Y N 6 L81 C4 C21 DOUB Y N 7 L81 C5 C6 DOUB Y N 8 L81 C6 C7 SING N N 9 L81 C6 C18 SING Y N 10 L81 C7 O8 DOUB N N 11 L81 C7 N9 SING N N 12 L81 N9 C10 SING N N 13 L81 N9 C17 SING N N 14 L81 C10 C11 SING N N 15 L81 C11 C12 SING Y N 16 L81 C11 C16 DOUB Y N 17 L81 C12 C13 DOUB Y N 18 L81 C13 C14 SING Y N 19 L81 C14 C15 DOUB Y N 20 L81 C15 C16 SING Y N 21 L81 C16 C17 SING N N 22 L81 C18 O19 SING N N 23 L81 C18 C20 DOUB Y N 24 L81 C20 C21 SING Y N 25 L81 C21 N5 SING N N 26 L81 C1 H11C SING N N 27 L81 C1 HA2 SING N N 28 L81 C1 HB3 SING N N 29 L81 C3 HA1 SING N N 30 L81 C3 HB2 SING N N 31 L81 C19 HB1 SING N N 32 L81 C19 HC2 SING N N 33 L81 C19 HD3 SING N N 34 L81 N5 HA SING N N 35 L81 C5 H5 SING N N 36 L81 C10 HC1 SING N N 37 L81 C10 HD2 SING N N 38 L81 C17 HD1 SING N N 39 L81 C17 HE2 SING N N 40 L81 C12 HB SING N N 41 L81 C13 HC SING N N 42 L81 C14 HD SING N N 43 L81 C15 HE SING N N 44 L81 O19 HF SING N N 45 L81 C20 HG SING N N 46 # 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 L81 SMILES ACDLabs 10.04 "O=C(c1cc2c(cc1O)NCC2(C)C)N4Cc3ccccc3C4" L81 SMILES_CANONICAL CACTVS 3.352 "CC1(C)CNc2cc(O)c(cc12)C(=O)N3Cc4ccccc4C3" L81 SMILES CACTVS 3.352 "CC1(C)CNc2cc(O)c(cc12)C(=O)N3Cc4ccccc4C3" L81 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1(CNc2c1cc(c(c2)O)C(=O)N3Cc4ccccc4C3)C" L81 SMILES "OpenEye OEToolkits" 1.6.1 "CC1(CNc2c1cc(c(c2)O)C(=O)N3Cc4ccccc4C3)C" L81 InChI InChI 1.03 "InChI=1S/C19H20N2O2/c1-19(2)11-20-16-8-17(22)14(7-15(16)19)18(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,20,22H,9-11H2,1-2H3" L81 InChIKey InChI 1.03 ATFBTSVSJAEVMV-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 L81 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-3,3-dimethyl-2,3-dihydro-1H-indol-6-ol" L81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1,3-dihydroisoindol-2-yl-(6-hydroxy-3,3-dimethyl-1,2-dihydroindol-5-yl)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 L81 "Create component" 2010-07-06 EBI L81 "Modify aromatic_flag" 2011-06-04 RCSB L81 "Modify descriptor" 2011-06-04 RCSB #