data_39Z # _chem_comp.id 39Z _chem_comp.name "5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 240.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39Z _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 39Z C3 C3 C 0 1 N N N -8.157 41.329 44.330 -0.877 -3.983 0.481 C3 39Z 1 39Z C5 C5 C 0 1 N N N -7.000 42.115 44.404 -1.512 -4.073 -0.862 C5 39Z 2 39Z C6 C6 C 0 1 Y N N -8.752 43.287 43.588 -0.746 -2.048 -0.402 C6 39Z 3 39Z C7 C7 C 0 1 Y N N -7.378 43.383 43.922 -1.429 -2.861 -1.413 C7 39Z 4 39Z C8 C8 C 0 1 Y N N -6.704 44.613 43.732 -1.842 -2.300 -2.662 C8 39Z 5 39Z C9 C9 C 0 1 Y N N -7.391 45.724 43.221 -1.592 -1.001 -2.898 C9 39Z 6 39Z C10 C10 C 0 1 Y N N -8.754 45.624 42.896 -0.916 -0.163 -1.916 C10 39Z 7 39Z C11 C11 C 0 1 Y N N -9.433 44.408 43.079 -0.502 -0.627 -0.725 C11 39Z 8 39Z C19 C19 C 0 1 N N N -5.687 41.728 44.896 -2.093 -5.333 -1.381 C19 39Z 9 39Z C20 C20 C 0 1 N N N -4.561 42.782 45.001 -1.005 -6.401 -1.544 C20 39Z 10 39Z C21 C21 C 0 1 N N N -5.362 40.409 45.317 -3.238 -5.820 -0.508 C21 39Z 11 39Z O4 O4 O 0 1 N N N -8.266 40.156 44.667 -0.781 -4.921 1.257 O4 39Z 12 39Z N1 N1 N 0 1 N N N -9.172 42.043 43.845 -0.434 -2.690 0.674 N1 39Z 13 39Z O12 O12 O 0 1 N N N -6.731 46.891 43.020 -1.968 -0.405 -4.083 O12 39Z 14 39Z C26 C26 C 0 1 N N N -4.184 40.024 45.823 -3.215 -6.678 0.532 C26 39Z 15 39Z C25 C25 C 0 1 N N N -4.248 38.725 46.113 -4.554 -6.777 0.984 C25 39Z 16 39Z C24 C24 C 0 1 N N N -5.463 38.296 45.790 -5.321 -5.963 0.180 C24 39Z 17 39Z N22 N22 N 0 1 N N N -6.146 39.329 45.301 -4.489 -5.377 -0.739 N22 39Z 18 39Z H8 H8 H 0 1 N N N -5.657 44.696 43.981 -2.345 -2.922 -3.393 H8 39Z 19 39Z H10 H10 H 0 1 N N N -9.280 46.482 42.505 -0.742 0.879 -2.167 H10 39Z 20 39Z H11 H11 H 0 1 N N N -10.481 44.333 42.828 0.000 -0.000 0.000 H11 39Z 21 39Z H19 H19 H 0 1 N N N -6.628 41.374 44.450 -2.488 -5.114 -2.386 H19 39Z 22 39Z H201 1H20 H 0 0 N N N -4.197 43.032 43.994 -0.223 -6.044 -2.224 H201 39Z 23 39Z H202 2H20 H 0 0 N N N -4.952 43.689 45.485 -0.520 -6.637 -0.591 H202 39Z 24 39Z H203 3H20 H 0 0 N N N -3.732 42.375 45.599 -1.412 -7.332 -1.954 H203 39Z 25 39Z HO12 HO12 H 0 0 N N N -6.577 47.316 43.855 -2.862 -0.675 -4.317 HO12 39Z 26 39Z H26 H26 H 0 1 N N N -3.324 40.661 45.972 -2.354 -7.188 0.942 H26 39Z 27 39Z H25 H25 H 0 1 N N N -3.454 38.127 46.535 -4.921 -7.376 1.805 H25 39Z 28 39Z H24 H24 H 0 1 N N N -5.832 37.287 45.904 -6.380 -5.749 0.179 H24 39Z 29 39Z HN22 HN22 H 0 0 N N N -7.091 39.300 44.975 -4.782 -4.728 -1.456 HN22 39Z 30 # 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 39Z C3 N1 SING N N 1 39Z C3 C5 SING N N 2 39Z C3 O4 DOUB N N 3 39Z C5 C7 DOUB N N 4 39Z C5 C19 SING N N 5 39Z C6 C11 SING Y N 6 39Z C6 N1 DOUB N N 7 39Z C6 C7 SING Y N 8 39Z C7 C8 SING Y N 9 39Z C8 C9 DOUB Y N 10 39Z C8 H8 SING N N 11 39Z C9 C10 SING Y N 12 39Z C9 O12 SING N N 13 39Z C10 C11 DOUB Y N 14 39Z C10 H10 SING N N 15 39Z C11 H11 SING N N 16 39Z C19 C20 SING N N 17 39Z C19 C21 SING N N 18 39Z C19 H19 SING N N 19 39Z C20 H201 SING N N 20 39Z C20 H202 SING N N 21 39Z C20 H203 SING N N 22 39Z C21 N22 SING N N 23 39Z C21 C26 DOUB N N 24 39Z O12 HO12 SING N N 25 39Z C26 C25 SING N N 26 39Z C26 H26 SING N N 27 39Z C25 C24 DOUB N N 28 39Z C25 H25 SING N N 29 39Z C24 N22 SING N N 30 39Z C24 H24 SING N N 31 39Z N22 HN22 SING N N 32 # 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 39Z SMILES ACDLabs 10.04 "O=C2N=C1C=CC(O)=CC1=C2C(c3cccn3)C" 39Z SMILES_CANONICAL CACTVS 3.341 "C[C@@H](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O" 39Z SMILES CACTVS 3.341 "C[CH](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O" 39Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)O" 39Z SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)O" 39Z InChI InChI 1.03 "InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1" 39Z InChIKey InChI 1.03 VWQVBIPGKIAUGA-QMMMGPOBSA-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 39Z "SYSTEMATIC NAME" ACDLabs 10.04 "5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one" 39Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-hydroxy-3-[1-(1H-pyrrol-2-yl)ethyl]indol-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 39Z "Create component" 2007-04-04 EBI 39Z "Modify descriptor" 2011-06-04 RCSB #