data_K0Q # _chem_comp.id K0Q _chem_comp.name "~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-12 _chem_comp.pdbx_modified_date 2020-02-14 _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 311.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0Q _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 6RD0 _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 K0Q N N1 N 0 1 N N N -8.151 28.802 -5.364 -3.821 -0.570 0.391 N K0Q 1 K0Q CA C1 C 0 1 N N N -7.959 27.944 -4.229 -2.676 -0.933 1.229 CA K0Q 2 K0Q C C2 C 0 1 N N N -8.367 26.398 -4.424 -1.402 -0.753 0.444 C K0Q 3 K0Q O O1 O 0 1 N N N -9.489 25.937 -4.625 -1.446 -0.360 -0.702 O K0Q 4 K0Q OAY O2 O 0 1 N N N -6.749 27.672 -6.811 -3.713 1.544 1.074 OAY K0Q 5 K0Q CAT C3 C 0 1 N N N -7.557 28.600 -6.593 -4.263 0.702 0.382 CAT K0Q 6 K0Q CAU C4 C 0 1 N N N -7.856 29.551 -7.609 -5.362 1.060 -0.426 CAU K0Q 7 K0Q OAZ O3 O 0 1 N N N -7.275 29.339 -8.809 -5.815 2.343 -0.442 OAZ K0Q 8 K0Q CAO C5 C 0 1 N N N -8.668 30.694 -7.397 -5.965 0.105 -1.194 CAO K0Q 9 K0Q CAR C6 C 0 1 N N N -9.255 30.914 -6.137 -5.478 -1.210 -1.160 CAR K0Q 10 K0Q CAS C7 C 0 1 N N N -8.991 29.986 -5.116 -4.422 -1.520 -0.373 CAS K0Q 11 K0Q NAV N2 N 0 1 N N N -7.433 25.564 -3.935 -0.213 -1.028 1.016 NAV K0Q 12 K0Q CAN C8 C 0 1 N N N -7.542 24.102 -3.896 1.025 -0.853 0.254 CAN K0Q 13 K0Q CAM C9 C 0 1 N N N -6.950 23.545 -5.165 2.221 -1.232 1.129 CAM K0Q 14 K0Q C1 C10 C 0 1 Y N N -5.363 23.639 -5.205 3.495 -1.051 0.344 C1 K0Q 15 K0Q C2 C11 C 0 1 Y N N -4.476 22.981 -6.019 4.256 0.191 0.191 C2 K0Q 16 K0Q C9 C12 C 0 1 Y N N -4.586 22.155 -7.066 4.089 1.495 0.662 C9 K0Q 17 K0Q C10 C13 C 0 1 Y N N -3.427 21.676 -7.755 5.002 2.457 0.331 C10 K0Q 18 K0Q C11 C14 C 0 1 Y N N -2.117 22.039 -7.409 6.093 2.149 -0.469 C11 K0Q 19 K0Q C12 C15 C 0 1 Y N N -2.046 22.901 -6.306 6.277 0.869 -0.944 C12 K0Q 20 K0Q C3 C16 C 0 1 Y N N -3.194 23.331 -5.666 5.360 -0.126 -0.620 C3 K0Q 21 K0Q N6 N3 N 0 1 Y N N -3.325 24.128 -4.607 5.266 -1.465 -0.929 N6 K0Q 22 K0Q C5 C17 C 0 1 Y N N -4.632 24.329 -4.344 4.151 -2.000 -0.342 C5 K0Q 23 K0Q H1 H1 H 0 1 N N N -6.893 27.978 -3.960 -2.653 -0.293 2.111 H1 K0Q 24 K0Q H2 H2 H 0 1 N N N -8.559 28.347 -3.400 -2.767 -1.974 1.538 H2 K0Q 25 K0Q H3 H3 H 0 1 N N N -6.722 28.568 -8.762 -6.571 2.486 -1.028 H3 K0Q 26 K0Q H4 H4 H 0 1 N N N -8.836 31.395 -8.201 -6.808 0.359 -1.820 H4 K0Q 27 K0Q H5 H5 H 0 1 N N N -9.889 31.770 -5.960 -5.946 -1.975 -1.762 H5 K0Q 28 K0Q H6 H6 H 0 1 N N N -9.411 30.143 -4.133 -4.050 -2.534 -0.355 H6 K0Q 29 K0Q H7 H7 H 0 1 N N N -6.597 25.973 -3.569 -0.177 -1.343 1.934 H7 K0Q 30 K0Q H8 H8 H 0 1 N N N -8.600 23.811 -3.821 1.003 -1.493 -0.628 H8 K0Q 31 K0Q H9 H9 H 0 1 N N N -6.992 23.712 -3.027 1.117 0.188 -0.056 H9 K0Q 32 K0Q H10 H10 H 0 1 N N N -7.356 24.109 -6.018 2.244 -0.591 2.011 H10 K0Q 33 K0Q H11 H11 H 0 1 N N N -7.241 22.488 -5.253 2.130 -2.273 1.438 H11 K0Q 34 K0Q H12 H12 H 0 1 N N N -5.566 21.845 -7.397 3.242 1.742 1.285 H12 K0Q 35 K0Q H13 H13 H 0 1 N N N -3.568 21.000 -8.585 4.872 3.466 0.695 H13 K0Q 36 K0Q H14 H14 H 0 1 N N N -1.246 21.688 -7.942 6.805 2.920 -0.722 H14 K0Q 37 K0Q H15 H15 H 0 1 N N N -1.082 23.234 -5.951 7.129 0.639 -1.566 H15 K0Q 38 K0Q H16 H16 H 0 1 N N N -2.567 24.519 -4.085 5.896 -1.956 -1.479 H16 K0Q 39 K0Q H17 H17 H 0 1 N N N -5.021 24.955 -3.555 3.844 -3.032 -0.422 H17 K0Q 40 # # 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 K0Q OAZ CAU SING N N 1 K0Q C10 C11 DOUB Y N 2 K0Q C10 C9 SING Y N 3 K0Q CAU CAO DOUB N N 4 K0Q CAU CAT SING N N 5 K0Q C11 C12 SING Y N 6 K0Q CAO CAR SING N N 7 K0Q C9 C2 DOUB Y N 8 K0Q OAY CAT DOUB N N 9 K0Q CAT N SING N N 10 K0Q C12 C3 DOUB Y N 11 K0Q CAR CAS DOUB N N 12 K0Q C2 C3 SING Y N 13 K0Q C2 C1 SING Y N 14 K0Q C3 N6 SING Y N 15 K0Q N CAS SING N N 16 K0Q N CA SING N N 17 K0Q C1 CAM SING N N 18 K0Q C1 C5 DOUB Y N 19 K0Q CAM CAN SING N N 20 K0Q O C DOUB N N 21 K0Q N6 C5 SING Y N 22 K0Q C CA SING N N 23 K0Q C NAV SING N N 24 K0Q NAV CAN SING N N 25 K0Q CA H1 SING N N 26 K0Q CA H2 SING N N 27 K0Q OAZ H3 SING N N 28 K0Q CAO H4 SING N N 29 K0Q CAR H5 SING N N 30 K0Q CAS H6 SING N N 31 K0Q NAV H7 SING N N 32 K0Q CAN H8 SING N N 33 K0Q CAN H9 SING N N 34 K0Q CAM H10 SING N N 35 K0Q CAM H11 SING N N 36 K0Q C9 H12 SING N N 37 K0Q C10 H13 SING N N 38 K0Q C11 H14 SING N N 39 K0Q C12 H15 SING N N 40 K0Q N6 H16 SING N N 41 K0Q C5 H17 SING N N 42 # # 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 K0Q InChI InChI 1.03 "InChI=1S/C17H17N3O3/c21-15-6-3-9-20(17(15)23)11-16(22)18-8-7-12-10-19-14-5-2-1-4-13(12)14/h1-6,9-10,19,21H,7-8,11H2,(H,18,22)" K0Q InChIKey InChI 1.03 NRCSONGNAATKNC-UHFFFAOYSA-N K0Q SMILES_CANONICAL CACTVS 3.385 "OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O" K0Q SMILES CACTVS 3.385 "OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O" K0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CCNC(=O)CN3C=CC=C(C3=O)O" K0Q SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CCNC(=O)CN3C=CC=C(C3=O)O" # _pdbx_chem_comp_identifier.comp_id K0Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)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 K0Q "Create component" 2019-04-12 RCSB K0Q "Initial release" 2020-02-19 RCSB ##