data_UGG # _chem_comp.id UGG _chem_comp.name "2-(isoquinolin-4-yl)-N-phenylacetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-18 _chem_comp.pdbx_modified_date 2020-05-22 _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 262.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGG _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 5RGV _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 UGG N1 N1 N 0 1 N N N 9.606 -0.786 21.939 -2.045 -0.451 1.173 N1 UGG 1 UGG C4 C1 C 0 1 Y N N 5.389 1.420 17.716 3.784 -1.200 -1.140 C4 UGG 2 UGG C5 C2 C 0 1 Y N N 5.069 1.387 19.090 3.496 0.012 -0.490 C5 UGG 3 UGG C6 C3 C 0 1 Y N N 3.983 2.100 19.654 4.300 1.151 -0.648 C6 UGG 4 UGG C7 C4 C 0 1 Y N N 3.727 2.030 20.991 3.972 2.300 0.007 C7 UGG 5 UGG C8 C5 C 0 1 Y N N 4.533 1.270 21.826 2.851 2.362 0.832 C8 UGG 6 UGG C10 C6 C 0 1 Y N N 5.899 0.600 19.937 2.354 0.077 0.350 C10 UGG 7 UGG C13 C7 C 0 1 Y N N 12.496 0.820 23.567 -4.117 1.280 -1.323 C13 UGG 8 UGG C15 C8 C 0 1 Y N N 10.596 0.977 25.008 -5.503 -0.208 -0.055 C15 UGG 9 UGG O O1 O 0 1 N N N 9.161 1.086 20.728 -0.693 -0.213 -0.570 O UGG 10 UGG C C9 C 0 1 N N N 8.972 -0.107 20.963 -0.835 -0.548 0.587 C UGG 11 UGG C11 C10 C 0 1 Y N N 10.425 -0.215 22.931 -3.157 -0.057 0.421 C11 UGG 12 UGG C16 C11 C 0 1 Y N N 9.849 0.226 24.118 -4.407 -0.599 0.690 C16 UGG 13 UGG C14 C12 C 0 1 Y N N 11.914 1.278 24.730 -5.358 0.730 -1.060 C14 UGG 14 UGG C12 C13 C 0 1 Y N N 11.761 0.068 22.666 -3.016 0.889 -0.586 C12 UGG 15 UGG C1 C14 C 0 1 N N N 7.945 -0.924 20.206 0.341 -1.073 1.370 C1 UGG 16 UGG C2 C15 C 0 1 Y N N 7.007 -0.095 19.361 1.566 -1.080 0.492 C2 UGG 17 UGG C9 C16 C 0 1 Y N N 5.592 0.567 21.323 2.048 1.276 1.009 C9 UGG 18 UGG N N2 N 0 1 Y N N 6.411 0.771 17.179 3.000 -2.238 -0.965 N UGG 19 UGG C3 C17 C 0 1 Y N N 7.182 0.045 17.998 1.931 -2.206 -0.182 C3 UGG 20 UGG H1 H1 H 0 1 N N N 9.484 -1.778 21.960 -2.146 -0.659 2.115 H1 UGG 21 UGG H2 H2 H 0 1 N N N 4.763 2.010 17.063 4.647 -1.276 -1.785 H2 UGG 22 UGG H3 H3 H 0 1 N N N 3.352 2.704 19.019 5.172 1.118 -1.283 H3 UGG 23 UGG H4 H4 H 0 1 N N N 2.889 2.571 21.404 4.591 3.176 -0.114 H4 UGG 24 UGG H5 H5 H 0 1 N N N 4.322 1.233 22.884 2.615 3.286 1.340 H5 UGG 25 UGG H6 H6 H 0 1 N N N 13.530 1.049 23.358 -4.007 2.013 -2.109 H6 UGG 26 UGG H7 H7 H 0 1 N N N 10.146 1.329 25.924 -6.473 -0.636 0.148 H7 UGG 27 UGG H8 H8 H 0 1 N N N 8.821 -0.017 24.344 -4.522 -1.326 1.481 H8 UGG 28 UGG H9 H9 H 0 1 N N N 12.490 1.873 25.424 -6.216 1.035 -1.640 H9 UGG 29 UGG H10 H10 H 0 1 N N N 12.223 -0.297 21.761 -2.047 1.319 -0.792 H10 UGG 30 UGG H11 H11 H 0 1 N N N 7.346 -1.490 20.935 0.517 -0.432 2.234 H11 UGG 31 UGG H12 H12 H 0 1 N N N 8.478 -1.625 19.546 0.130 -2.088 1.707 H12 UGG 32 UGG H13 H13 H 0 1 N N N 6.204 -0.022 21.990 1.181 1.338 1.651 H13 UGG 33 UGG H14 H14 H 0 1 N N N 8.016 -0.478 17.553 1.328 -3.096 -0.081 H14 UGG 34 # # 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 UGG N C4 DOUB Y N 1 UGG N C3 SING Y N 2 UGG C4 C5 SING Y N 3 UGG C3 C2 DOUB Y N 4 UGG C5 C6 DOUB Y N 5 UGG C5 C10 SING Y N 6 UGG C2 C10 SING Y N 7 UGG C2 C1 SING N N 8 UGG C6 C7 SING Y N 9 UGG C10 C9 DOUB Y N 10 UGG C1 C SING N N 11 UGG O C DOUB N N 12 UGG C N1 SING N N 13 UGG C7 C8 DOUB Y N 14 UGG C9 C8 SING Y N 15 UGG N1 C11 SING N N 16 UGG C12 C11 DOUB Y N 17 UGG C12 C13 SING Y N 18 UGG C11 C16 SING Y N 19 UGG C13 C14 DOUB Y N 20 UGG C16 C15 DOUB Y N 21 UGG C14 C15 SING Y N 22 UGG N1 H1 SING N N 23 UGG C4 H2 SING N N 24 UGG C6 H3 SING N N 25 UGG C7 H4 SING N N 26 UGG C8 H5 SING N N 27 UGG C13 H6 SING N N 28 UGG C15 H7 SING N N 29 UGG C16 H8 SING N N 30 UGG C14 H9 SING N N 31 UGG C12 H10 SING N N 32 UGG C1 H11 SING N N 33 UGG C1 H12 SING N N 34 UGG C9 H13 SING N N 35 UGG C3 H14 SING N N 36 # # 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 UGG SMILES ACDLabs 12.01 "N(c1ccccc1)C(=O)Cc2c3c(cnc2)cccc3" UGG InChI InChI 1.03 "InChI=1S/C17H14N2O/c20-17(19-15-7-2-1-3-8-15)10-14-12-18-11-13-6-4-5-9-16(13)14/h1-9,11-12H,10H2,(H,19,20)" UGG InChIKey InChI 1.03 XBRJTBLYIAYTOZ-UHFFFAOYSA-N UGG SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1cncc2ccccc12)Nc3ccccc3" UGG SMILES CACTVS 3.385 "O=C(Cc1cncc2ccccc12)Nc3ccccc3" UGG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)Cc2cncc3c2cccc3" UGG SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)Cc2cncc3c2cccc3" # # 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 UGG "SYSTEMATIC NAME" ACDLabs 12.01 "2-(isoquinolin-4-yl)-N-phenylacetamide" UGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-isoquinolin-4-yl-~{N}-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 UGG "Create component" 2020-05-18 RCSB UGG "Initial release" 2020-05-27 RCSB ##