data_XJG # _chem_comp.id XJG _chem_comp.name "1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N O3" _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 311.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XJG _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 2XJG _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 XJG C1 C1 C 0 1 N N N 14.099 -1.206 8.918 -1.565 3.210 0.165 C1 XJG 1 XJG C2 C2 C 0 1 N N N 13.836 -1.788 10.310 -2.585 2.360 -0.595 C2 XJG 2 XJG C3 C3 C 0 1 N N N 14.711 -1.083 11.332 -2.424 2.591 -2.099 C3 XJG 3 XJG C4 C4 C 0 1 Y N N 14.046 -3.298 10.339 -2.357 0.903 -0.283 C4 XJG 4 XJG C5 C5 C 0 1 Y N N 15.108 -3.848 9.614 -1.147 0.319 -0.583 C5 XJG 5 XJG C6 C6 C 0 1 Y N N 15.336 -5.222 9.604 -0.933 -1.032 -0.295 C6 XJG 6 XJG C7 C7 C 0 1 N N N 16.498 -5.750 8.854 0.360 -1.660 -0.613 C7 XJG 7 XJG O8 O8 O 0 1 N N N 17.503 -6.033 9.477 0.391 -2.760 -1.132 O8 XJG 8 XJG N9 N9 N 0 1 N N N 16.433 -5.875 7.486 1.510 -1.016 -0.331 N9 XJG 9 XJG C10 C10 C 0 1 N N N 17.535 -6.416 6.674 2.865 -1.454 -0.681 C10 XJG 10 XJG C11 C11 C 0 1 Y N N 16.864 -6.650 5.346 3.830 -0.419 -0.160 C11 XJG 11 XJG C12 C12 C 0 1 Y N N 17.311 -7.345 4.231 5.211 -0.347 -0.221 C12 XJG 12 XJG C13 C13 C 0 1 Y N N 16.508 -7.438 3.103 5.875 0.725 0.343 C13 XJG 13 XJG C14 C14 C 0 1 Y N N 15.260 -6.835 3.089 5.159 1.729 0.969 C14 XJG 14 XJG C15 C15 C 0 1 Y N N 14.813 -6.123 4.194 3.780 1.658 1.030 C15 XJG 15 XJG C16 C16 C 0 1 Y N N 15.615 -6.010 5.323 3.115 0.584 0.465 C16 XJG 16 XJG C17 C17 C 0 1 N N N 15.349 -5.333 6.645 1.645 0.259 0.380 C17 XJG 17 XJG C18 C18 C 0 1 Y N N 14.495 -6.068 10.346 -1.956 -1.787 0.299 C18 XJG 18 XJG O19 O19 O 0 1 N N N 14.681 -7.416 10.360 -1.757 -3.099 0.583 O19 XJG 19 XJG C20 C20 C 0 1 Y N N 13.439 -5.545 11.066 -3.168 -1.189 0.596 C20 XJG 20 XJG C21 C21 C 0 1 Y N N 13.198 -4.189 11.070 -3.368 0.154 0.311 C21 XJG 21 XJG O22 O22 O 0 1 N N N 12.165 -3.646 11.756 -4.556 0.739 0.609 O22 XJG 22 XJG C19 C19 C 0 1 N N N 11.333 -4.547 12.515 -5.550 -0.086 1.218 C19 XJG 23 XJG H11C H11C H 0 0 N N N 14.162 -0.110 8.984 -1.730 4.263 -0.060 H11C XJG 24 XJG H12C H12C H 0 0 N N N 15.047 -1.605 8.527 -1.680 3.045 1.236 H12C XJG 25 XJG H13C H13C H 0 0 N N N 13.277 -1.486 8.243 -0.557 2.927 -0.140 H13C XJG 26 XJG H2 H2 H 0 1 N N N 12.781 -1.614 10.569 -3.593 2.643 -0.290 H2 XJG 27 XJG H31C H31C H 0 0 N N N 15.710 -0.913 10.905 -1.416 2.308 -2.403 H31C XJG 28 XJG H32C H32C H 0 0 N N N 14.257 -0.117 11.599 -3.151 1.986 -2.640 H32C XJG 29 XJG H33C H33C H 0 0 N N N 14.799 -1.709 12.232 -2.589 3.645 -2.324 H33C XJG 30 XJG H5 H5 H 0 1 N N N 15.762 -3.197 9.053 -0.364 0.905 -1.041 H5 XJG 31 XJG H101 H101 H 0 0 N N N 18.373 -5.708 6.593 3.073 -2.418 -0.218 H101 XJG 32 XJG H102 H102 H 0 0 N N N 17.992 -7.321 7.101 2.959 -1.535 -1.764 H102 XJG 33 XJG H171 H171 H 0 0 N N N 14.354 -5.579 7.043 1.122 1.044 -0.166 H171 XJG 34 XJG H172 H172 H 0 0 N N N 15.342 -4.235 6.586 1.231 0.168 1.385 H172 XJG 35 XJG H12 H12 H 0 1 N N N 18.284 -7.814 4.241 5.771 -1.130 -0.711 H12 XJG 36 XJG H13 H13 H 0 1 N N N 16.855 -7.980 2.236 6.952 0.780 0.295 H13 XJG 37 XJG H14 H14 H 0 1 N N N 14.632 -6.919 2.214 5.677 2.568 1.410 H14 XJG 38 XJG H15 H15 H 0 1 N N N 13.839 -5.656 4.176 3.221 2.442 1.519 H15 XJG 39 XJG H19 H19 H 0 1 N N N 14.724 -7.739 9.468 -1.396 -3.260 1.465 H19 XJG 40 XJG H20 H20 H 0 1 N N N 12.797 -6.205 11.631 -3.958 -1.766 1.054 H20 XJG 41 XJG H191 H191 H 0 0 N N N 11.121 -5.444 11.915 -6.449 0.503 1.403 H191 XJG 42 XJG H192 H192 H 0 0 N N N 11.855 -4.838 13.438 -5.791 -0.916 0.553 H192 XJG 43 XJG H193 H193 H 0 0 N N N 10.388 -4.046 12.770 -5.171 -0.476 2.163 H193 XJG 44 # 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 XJG C1 C2 SING N N 1 XJG C2 C3 SING N N 2 XJG C2 C4 SING N N 3 XJG C4 C5 SING Y N 4 XJG C4 C21 DOUB Y N 5 XJG C5 C6 DOUB Y N 6 XJG C6 C7 SING N N 7 XJG C6 C18 SING Y N 8 XJG C7 O8 DOUB N N 9 XJG C7 N9 SING N N 10 XJG N9 C10 SING N N 11 XJG N9 C17 SING N N 12 XJG C10 C11 SING N N 13 XJG C11 C12 SING Y N 14 XJG C11 C16 DOUB Y N 15 XJG C12 C13 DOUB Y N 16 XJG C13 C14 SING Y N 17 XJG C14 C15 DOUB Y N 18 XJG C15 C16 SING Y N 19 XJG C16 C17 SING N N 20 XJG C18 O19 SING N N 21 XJG C18 C20 DOUB Y N 22 XJG C20 C21 SING Y N 23 XJG C21 O22 SING N N 24 XJG O22 C19 SING N N 25 XJG C1 H11C SING N N 26 XJG C1 H12C SING N N 27 XJG C1 H13C SING N N 28 XJG C2 H2 SING N N 29 XJG C3 H31C SING N N 30 XJG C3 H32C SING N N 31 XJG C3 H33C SING N N 32 XJG C5 H5 SING N N 33 XJG C10 H101 SING N N 34 XJG C10 H102 SING N N 35 XJG C17 H171 SING N N 36 XJG C17 H172 SING N N 37 XJG C12 H12 SING N N 38 XJG C13 H13 SING N N 39 XJG C14 H14 SING N N 40 XJG C15 H15 SING N N 41 XJG O19 H19 SING N N 42 XJG C20 H20 SING N N 43 XJG C19 H191 SING N N 44 XJG C19 H192 SING N N 45 XJG C19 H193 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 XJG SMILES ACDLabs 10.04 "O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3" XJG SMILES_CANONICAL CACTVS 3.352 "COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2" XJG SMILES CACTVS 3.352 "COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2" XJG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2" XJG SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2" XJG InChI InChI 1.03 "InChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3" XJG InChIKey InChI 1.03 RFBYLLKEEZKILL-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 XJG "SYSTEMATIC NAME" ACDLabs 10.04 "2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5-methoxy-4-(1-methylethyl)phenol" XJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1,3-dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)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 XJG "Create component" 2010-07-06 EBI XJG "Modify aromatic_flag" 2011-06-04 RCSB XJG "Modify descriptor" 2011-06-04 RCSB #