data_GKW # _chem_comp.id GKW _chem_comp.name "1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-25 _chem_comp.pdbx_modified_date 2018-10-26 _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 296.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GKW _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 6HQY _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 GKW C01 C1 C 0 1 N N N 41.847 37.578 91.967 5.935 1.636 1.322 C01 GKW 1 GKW O02 O1 O 0 1 N N N 42.987 38.265 91.603 4.699 2.178 0.853 O02 GKW 2 GKW C03 C2 C 0 1 Y N N 43.515 38.129 90.330 3.844 1.320 0.235 C03 GKW 3 GKW C04 C3 C 0 1 Y N N 44.846 38.485 90.076 2.626 1.778 -0.245 C04 GKW 4 GKW C05 C4 C 0 1 Y N N 45.369 38.342 88.773 1.759 0.905 -0.872 C05 GKW 5 GKW C06 C5 C 0 1 Y N N 44.557 37.845 87.715 2.105 -0.426 -1.021 C06 GKW 6 GKW C07 C6 C 0 1 N N N 45.175 37.713 86.342 1.154 -1.378 -1.700 C07 GKW 7 GKW N08 N1 N 0 1 Y N N 44.418 36.943 85.341 0.260 -1.970 -0.702 N08 GKW 8 GKW C09 C7 C 0 1 Y N N 43.405 37.408 84.573 0.460 -3.170 -0.083 C09 GKW 9 GKW C10 C8 C 0 1 Y N N 42.967 36.377 83.729 -0.545 -3.418 0.775 C10 GKW 10 GKW C11 C9 C 0 1 Y N N 43.791 35.219 84.018 -1.464 -2.282 0.697 C11 GKW 11 GKW C12 C10 C 0 1 Y N N 43.837 33.899 83.507 -2.668 -1.965 1.336 C12 GKW 12 GKW C13 C11 C 0 1 Y N N 44.760 32.980 83.989 -3.306 -0.798 1.042 C13 GKW 13 GKW C14 C12 C 0 1 Y N N 45.672 33.354 85.000 -2.763 0.090 0.102 C14 GKW 14 GKW C15 C13 C 0 1 N N N 46.718 32.322 85.554 -3.465 1.352 -0.207 C15 GKW 15 GKW O16 O2 O 0 1 N N N 47.294 32.534 86.636 -2.997 2.124 -1.021 O16 GKW 16 GKW N17 N2 N 0 1 N N N 47.020 31.106 84.828 -4.624 1.647 0.414 N17 GKW 17 GKW O18 O3 O 0 1 N N N 47.877 30.245 85.273 -5.297 2.857 0.118 O18 GKW 18 GKW C19 C14 C 0 1 Y N N 45.619 34.659 85.498 -1.566 -0.212 -0.541 C19 GKW 19 GKW C20 C15 C 0 1 Y N N 44.670 35.596 84.998 -0.906 -1.395 -0.244 C20 GKW 20 GKW C21 C16 C 0 1 Y N N 43.233 37.489 87.965 3.318 -0.885 -0.544 C21 GKW 21 GKW C22 C17 C 0 1 Y N N 42.705 37.631 89.276 4.191 -0.014 0.079 C22 GKW 22 GKW H1 H1 H 0 1 N N N 41.590 37.818 93.009 5.734 0.849 2.048 H1 GKW 23 GKW H2 H2 H 0 1 N N N 41.016 37.871 91.308 6.492 1.221 0.481 H2 GKW 24 GKW H3 H3 H 0 1 N N N 42.025 36.497 91.873 6.522 2.424 1.793 H3 GKW 25 GKW H4 H4 H 0 1 N N N 45.468 38.866 90.872 2.355 2.818 -0.128 H4 GKW 26 GKW H5 H5 H 0 1 N N N 46.396 38.612 88.577 0.810 1.261 -1.245 H5 GKW 27 GKW H6 H6 H 0 1 N N N 46.154 37.227 86.464 0.565 -0.837 -2.441 H6 GKW 28 GKW H7 H7 H 0 1 N N N 45.317 38.728 85.943 1.721 -2.168 -2.193 H7 GKW 29 GKW H8 H8 H 0 1 N N N 43.000 38.409 84.605 1.302 -3.824 -0.256 H8 GKW 30 GKW H9 H9 H 0 1 N N N 42.169 36.434 83.003 -0.656 -4.292 1.400 H9 GKW 31 GKW H10 H10 H 0 1 N N N 43.145 33.603 82.732 -3.091 -2.644 2.060 H10 GKW 32 GKW H11 H11 H 0 1 N N N 44.780 31.977 83.590 -4.235 -0.555 1.536 H11 GKW 33 GKW H12 H12 H 0 1 N N N 46.555 30.927 83.961 -4.997 1.031 1.064 H12 GKW 34 GKW H13 H13 H 0 1 N N N 48.231 30.548 86.101 -6.119 2.982 0.612 H13 GKW 35 GKW H14 H14 H 0 1 N N N 46.308 34.961 86.273 -1.150 0.474 -1.265 H14 GKW 36 GKW H15 H15 H 0 1 N N N 42.613 37.108 87.167 3.585 -1.925 -0.661 H15 GKW 37 GKW H16 H16 H 0 1 N N N 41.679 37.358 89.473 5.139 -0.373 0.452 H16 GKW 38 # 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 GKW C12 C13 DOUB Y N 1 GKW C12 C11 SING Y N 2 GKW C10 C11 SING Y N 3 GKW C10 C09 DOUB Y N 4 GKW C13 C14 SING Y N 5 GKW C11 C20 DOUB Y N 6 GKW C09 N08 SING Y N 7 GKW N17 O18 SING N N 8 GKW N17 C15 SING N N 9 GKW C20 N08 SING Y N 10 GKW C20 C19 SING Y N 11 GKW C14 C19 DOUB Y N 12 GKW C14 C15 SING N N 13 GKW N08 C07 SING N N 14 GKW C15 O16 DOUB N N 15 GKW C07 C06 SING N N 16 GKW C06 C21 DOUB Y N 17 GKW C06 C05 SING Y N 18 GKW C21 C22 SING Y N 19 GKW C05 C04 DOUB Y N 20 GKW C22 C03 DOUB Y N 21 GKW C04 C03 SING Y N 22 GKW C03 O02 SING N N 23 GKW O02 C01 SING N N 24 GKW C01 H1 SING N N 25 GKW C01 H2 SING N N 26 GKW C01 H3 SING N N 27 GKW C04 H4 SING N N 28 GKW C05 H5 SING N N 29 GKW C07 H6 SING N N 30 GKW C07 H7 SING N N 31 GKW C09 H8 SING N N 32 GKW C10 H9 SING N N 33 GKW C12 H10 SING N N 34 GKW C13 H11 SING N N 35 GKW N17 H12 SING N N 36 GKW O18 H13 SING N N 37 GKW C19 H14 SING N N 38 GKW C21 H15 SING N N 39 GKW C22 H16 SING N N 40 # 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 GKW InChI InChI 1.03 "InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)" GKW InChIKey InChI 1.03 AJRGHIGYPXNABY-UHFFFAOYSA-N GKW SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1" GKW SMILES CACTVS 3.385 "COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1" GKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2ccc3c2cc(cc3)C(=O)NO" GKW SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)Cn2ccc3c2cc(cc3)C(=O)NO" # 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 GKW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GKW "Create component" 2018-09-25 EBI GKW "Initial release" 2018-10-31 RCSB #