data_UO1 # _chem_comp.id UO1 _chem_comp.name "N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-12 _chem_comp.pdbx_modified_date 2015-10-23 _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 322.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UO1 _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 5E73 _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 UO1 C01 C1 C 0 1 N N N -25.735 -11.246 0.478 3.313 2.967 -0.998 C01 UO1 1 UO1 C02 C2 C 0 1 N N N -26.246 -9.840 0.766 3.460 1.472 -0.874 C02 UO1 2 UO1 O03 O1 O 0 1 N N N -25.519 -9.041 1.326 4.493 0.935 -1.213 O03 UO1 3 UO1 N04 N1 N 0 1 Y N N -27.576 -9.477 0.354 2.444 0.733 -0.388 N04 UO1 4 UO1 C05 C3 C 0 1 Y N N -28.424 -10.303 -0.293 1.225 1.231 0.022 C05 UO1 5 UO1 C06 C4 C 0 1 Y N N -29.593 -9.586 -0.535 0.441 0.223 0.446 C06 UO1 6 UO1 N07 N2 N 0 1 N N N -30.761 -10.084 -1.207 -0.870 0.335 0.937 N07 UO1 7 UO1 C08 C5 C 0 1 N N N -31.211 -9.470 -2.441 -1.082 0.519 2.255 C08 UO1 8 UO1 C09 C6 C 0 1 N N N -32.434 -9.988 -3.171 0.087 0.606 3.202 C09 UO1 9 UO1 O10 O2 O 0 1 N N N -30.603 -8.523 -2.903 -2.215 0.616 2.679 O10 UO1 10 UO1 C11 C7 C 0 1 Y N N -31.438 -11.218 -0.642 -1.956 0.255 0.057 C11 UO1 11 UO1 C12 C8 C 0 1 Y N N -31.223 -12.484 -1.206 -2.450 1.406 -0.544 C12 UO1 12 UO1 C13 C9 C 0 1 N N N -30.305 -12.656 -2.402 -1.817 2.741 -0.250 C13 UO1 13 UO1 C14 C10 C 0 1 Y N N -31.877 -13.597 -0.661 -3.522 1.327 -1.412 C14 UO1 14 UO1 C15 C11 C 0 1 Y N N -32.724 -13.441 0.437 -4.105 0.103 -1.685 C15 UO1 15 UO1 C16 C12 C 0 1 Y N N -32.924 -12.177 0.996 -3.616 -1.049 -1.087 C16 UO1 16 UO1 C17 C13 C 0 1 Y N N -32.276 -11.059 0.458 -2.537 -0.975 -0.219 C17 UO1 17 UO1 O18 O3 O 0 1 N N N -33.783 -12.029 2.108 -4.190 -2.251 -1.355 O18 UO1 18 UO1 C19 C14 C 0 1 Y N N -29.430 -8.267 0.015 1.216 -1.018 0.297 C19 UO1 19 UO1 C20 C15 C 0 1 Y N N -28.154 -8.240 0.556 2.463 -0.642 -0.229 C20 UO1 20 UO1 C21 C16 C 0 1 Y N N -27.670 -7.056 1.188 3.419 -1.617 -0.485 C21 UO1 21 UO1 C22 C17 C 0 1 Y N N -28.485 -5.924 1.261 3.141 -2.940 -0.216 C22 UO1 22 UO1 C23 C18 C 0 1 Y N N -29.779 -5.952 0.713 1.912 -3.311 0.309 C23 UO1 23 UO1 C24 C19 C 0 1 Y N N -30.259 -7.111 0.090 0.948 -2.361 0.562 C24 UO1 24 UO1 H1 H1 H 0 1 N N N -24.703 -11.344 0.846 4.230 3.390 -1.407 H1 UO1 25 UO1 H2 H2 H 0 1 N N N -26.377 -11.981 0.986 2.479 3.196 -1.661 H2 UO1 26 UO1 H3 H3 H 0 1 N N N -25.756 -11.429 -0.606 3.123 3.395 -0.014 H3 UO1 27 UO1 H4 H4 H 0 1 N N N -28.232 -11.329 -0.571 0.942 2.273 0.005 H4 UO1 28 UO1 H5 H5 H 0 1 N N N -32.603 -9.387 -4.077 1.016 0.498 2.642 H5 UO1 29 UO1 H6 H6 H 0 1 N N N -32.275 -11.039 -3.453 0.076 1.572 3.705 H6 UO1 30 UO1 H7 H7 H 0 1 N N N -33.312 -9.914 -2.513 0.014 -0.191 3.942 H7 UO1 31 UO1 H8 H8 H 0 1 N N N -30.886 -12.544 -3.330 -2.312 3.196 0.608 H8 UO1 32 UO1 H9 H9 H 0 1 N N N -29.514 -11.892 -2.370 -0.759 2.600 -0.026 H9 UO1 33 UO1 H10 H10 H 0 1 N N N -29.849 -13.657 -2.373 -1.921 3.392 -1.117 H10 UO1 34 UO1 H11 H11 H 0 1 N N N -31.725 -14.576 -1.091 -3.905 2.222 -1.879 H11 UO1 35 UO1 H12 H12 H 0 1 N N N -33.226 -14.300 0.856 -4.942 0.045 -2.364 H12 UO1 36 UO1 H13 H13 H 0 1 N N N -32.425 -10.082 0.893 -2.152 -1.871 0.243 H13 UO1 37 UO1 H14 H14 H 0 1 N N N -33.812 -11.115 2.367 -3.800 -2.714 -2.110 H14 UO1 38 UO1 H15 H15 H 0 1 N N N -26.676 -7.035 1.609 4.379 -1.338 -0.894 H15 UO1 39 UO1 H16 H16 H 0 1 N N N -28.121 -5.027 1.739 3.887 -3.695 -0.416 H16 UO1 40 UO1 H17 H17 H 0 1 N N N -30.407 -5.075 0.773 1.708 -4.352 0.514 H17 UO1 41 UO1 H18 H18 H 0 1 N N N -31.253 -7.128 -0.332 -0.010 -2.653 0.967 H18 UO1 42 # 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 UO1 C09 C08 SING N N 1 UO1 O10 C08 DOUB N N 2 UO1 C08 N07 SING N N 3 UO1 C13 C12 SING N N 4 UO1 N07 C11 SING N N 5 UO1 N07 C06 SING N N 6 UO1 C12 C14 DOUB Y N 7 UO1 C12 C11 SING Y N 8 UO1 C14 C15 SING Y N 9 UO1 C11 C17 DOUB Y N 10 UO1 C06 C05 DOUB Y N 11 UO1 C06 C19 SING Y N 12 UO1 C05 N04 SING Y N 13 UO1 C19 C24 DOUB Y N 14 UO1 C19 C20 SING Y N 15 UO1 C24 C23 SING Y N 16 UO1 N04 C20 SING Y N 17 UO1 N04 C02 SING N N 18 UO1 C15 C16 DOUB Y N 19 UO1 C17 C16 SING Y N 20 UO1 C01 C02 SING N N 21 UO1 C20 C21 DOUB Y N 22 UO1 C23 C22 DOUB Y N 23 UO1 C02 O03 DOUB N N 24 UO1 C16 O18 SING N N 25 UO1 C21 C22 SING Y N 26 UO1 C01 H1 SING N N 27 UO1 C01 H2 SING N N 28 UO1 C01 H3 SING N N 29 UO1 C05 H4 SING N N 30 UO1 C09 H5 SING N N 31 UO1 C09 H6 SING N N 32 UO1 C09 H7 SING N N 33 UO1 C13 H8 SING N N 34 UO1 C13 H9 SING N N 35 UO1 C13 H10 SING N N 36 UO1 C14 H11 SING N N 37 UO1 C15 H12 SING N N 38 UO1 C17 H13 SING N N 39 UO1 O18 H14 SING N N 40 UO1 C21 H15 SING N N 41 UO1 C22 H16 SING N N 42 UO1 C23 H17 SING N N 43 UO1 C24 H18 SING N N 44 # 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 UO1 SMILES ACDLabs 12.01 "CC(=O)n1c3c(c(c1)N(c2cc(ccc2C)O)C(C)=O)cccc3" UO1 InChI InChI 1.03 "InChI=1S/C19H18N2O3/c1-12-8-9-15(24)10-18(12)21(14(3)23)19-11-20(13(2)22)17-7-5-4-6-16(17)19/h4-11,24H,1-3H3" UO1 InChIKey InChI 1.03 NXETYAFZIDRMKK-UHFFFAOYSA-N UO1 SMILES_CANONICAL CACTVS 3.385 "CC(=O)n1cc(N(C(C)=O)c2cc(O)ccc2C)c3ccccc13" UO1 SMILES CACTVS 3.385 "CC(=O)n1cc(N(C(C)=O)c2cc(O)ccc2C)c3ccccc13" UO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)C)O" UO1 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)C)O" # 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 UO1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide" UO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1-ethanoylindol-3-yl)-N-(2-methyl-5-oxidanyl-phenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UO1 "Create component" 2015-10-12 EBI UO1 "Initial release" 2015-10-28 RCSB #