data_K4K # _chem_comp.id K4K _chem_comp.name "(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-23 _chem_comp.pdbx_modified_date 2019-04-26 _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 330.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4K _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 6QEG _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 K4K C1 C1 C 0 1 N N N 26.048 22.205 17.778 -1.950 0.299 0.378 C1 K4K 1 K4K C3 C2 C 0 1 N N S 24.639 22.657 17.470 -1.106 1.549 0.259 C3 K4K 2 K4K C8 C3 C 0 1 Y N N 25.358 18.329 15.163 4.862 -0.252 0.388 C8 K4K 3 K4K C10 C4 C 0 1 Y N N 27.301 21.339 19.672 -4.225 -0.410 -0.080 C10 K4K 4 K4K C11 C5 C 0 1 Y N N 26.906 16.636 16.138 6.932 -1.210 -0.655 C11 K4K 5 K4K C13 C6 C 0 1 Y N N 26.553 18.799 15.512 5.858 0.618 0.214 C13 K4K 6 K4K C14 C7 C 0 1 Y N N 27.407 17.864 16.051 7.001 0.089 -0.361 C14 K4K 7 K4K C16 C8 C 0 1 N N N 24.243 19.137 14.566 3.517 0.074 0.985 C16 K4K 8 K4K C19 C9 C 0 1 Y N N 28.423 22.156 19.672 -5.516 -0.032 -0.424 C19 K4K 9 K4K C20 C10 C 0 1 Y N N 29.573 21.733 20.302 -6.527 -0.974 -0.444 C20 K4K 10 K4K C21 C11 C 0 1 Y N N 28.475 19.704 20.950 -4.969 -2.669 0.221 C21 K4K 11 K4K C22 C12 C 0 1 Y N N 29.595 20.509 20.940 -6.254 -2.290 -0.123 C22 K4K 12 K4K N2 N1 N 0 1 N N N 26.137 21.787 19.050 -3.200 0.543 -0.052 N2 K4K 13 K4K C4 C13 C 0 1 N N N 23.926 21.738 16.498 0.238 1.223 -0.339 C4 K4K 14 K4K C5 C14 C 0 1 N N N 24.862 21.894 19.757 -3.352 1.935 -0.489 C5 K4K 15 K4K C6 C15 C 0 1 N N N 23.902 22.657 18.827 -1.914 2.463 -0.692 C6 K4K 16 K4K S7 S1 S 0 1 Y N N 25.266 16.621 15.523 5.355 -1.837 -0.194 S7 K4K 17 K4K O9 O1 O 0 1 N N N 26.963 22.225 16.986 -1.555 -0.768 0.797 O9 K4K 18 K4K O12 O2 O 0 1 N N N 23.265 22.204 15.595 0.410 1.323 -1.535 O12 K4K 19 K4K N15 N2 N 0 1 N N N 24.005 20.401 16.641 1.249 0.820 0.456 N15 K4K 20 K4K C17 C16 C 0 1 N N N 23.304 19.514 15.707 2.556 0.502 -0.125 C17 K4K 21 K4K C18 C17 C 0 1 Y N N 27.323 20.120 20.325 -3.954 -1.733 0.243 C18 K4K 22 K4K O23 O3 O 0 1 N N N 24.693 24.004 17.004 -0.950 2.171 1.536 O23 K4K 23 K4K H1 H1 H 0 1 N N N 27.431 15.777 16.529 7.725 -1.789 -1.106 H1 K4K 24 K4K H2 H2 H 0 1 N N N 26.831 19.834 15.382 5.779 1.656 0.500 H2 K4K 25 K4K H3 H3 H 0 1 N N N 28.407 18.109 16.378 7.880 0.684 -0.557 H3 K4K 26 K4K H4 H4 H 0 1 N N N 24.646 20.045 14.093 3.121 -0.807 1.490 H4 K4K 27 K4K H5 H5 H 0 1 N N N 23.704 18.540 13.815 3.627 0.886 1.704 H5 K4K 28 K4K H6 H6 H 0 1 N N N 28.395 23.118 19.181 -5.730 0.996 -0.675 H6 K4K 29 K4K H7 H7 H 0 1 N N N 30.454 22.357 20.297 -7.531 -0.681 -0.712 H7 K4K 30 K4K H8 H8 H 0 1 N N N 28.503 18.747 21.449 -4.759 -3.698 0.472 H8 K4K 31 K4K H9 H9 H 0 1 N N N 30.496 20.179 21.435 -7.046 -3.024 -0.139 H9 K4K 32 K4K H10 H10 H 0 1 N N N 24.996 22.446 20.699 -3.905 1.978 -1.428 H10 K4K 33 K4K H11 H11 H 0 1 N N N 24.463 20.892 19.973 -3.864 2.517 0.276 H11 K4K 34 K4K H12 H12 H 0 1 N N N 23.740 23.684 19.186 -1.835 3.507 -0.390 H12 K4K 35 K4K H13 H13 H 0 1 N N N 22.935 22.139 18.749 -1.592 2.332 -1.725 H13 K4K 36 K4K H14 H14 H 0 1 N N N 24.544 20.011 17.388 1.112 0.740 1.413 H14 K4K 37 K4K H15 H15 H 0 1 N N N 22.422 20.031 15.301 2.953 1.383 -0.630 H15 K4K 38 K4K H16 H16 H 0 1 N N N 22.984 18.604 16.235 2.447 -0.310 -0.844 H16 K4K 39 K4K H17 H17 H 0 1 N N N 26.440 19.498 20.344 -2.951 -2.030 0.510 H17 K4K 40 K4K H18 H18 H 0 1 N N N 24.183 24.084 16.207 -0.500 1.618 2.190 H18 K4K 41 # # 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 K4K C16 C8 SING N N 1 K4K C16 C17 SING N N 2 K4K C8 C13 DOUB Y N 3 K4K C8 S7 SING Y N 4 K4K C13 C14 SING Y N 5 K4K S7 C11 SING Y N 6 K4K O12 C4 DOUB N N 7 K4K C17 N15 SING N N 8 K4K C14 C11 DOUB Y N 9 K4K C4 N15 SING N N 10 K4K C4 C3 SING N N 11 K4K O9 C1 DOUB N N 12 K4K O23 C3 SING N N 13 K4K C3 C1 SING N N 14 K4K C3 C6 SING N N 15 K4K C1 N2 SING N N 16 K4K C6 C5 SING N N 17 K4K N2 C10 SING N N 18 K4K N2 C5 SING N N 19 K4K C19 C10 DOUB Y N 20 K4K C19 C20 SING Y N 21 K4K C10 C18 SING Y N 22 K4K C20 C22 DOUB Y N 23 K4K C18 C21 DOUB Y N 24 K4K C22 C21 SING Y N 25 K4K C11 H1 SING N N 26 K4K C13 H2 SING N N 27 K4K C14 H3 SING N N 28 K4K C16 H4 SING N N 29 K4K C16 H5 SING N N 30 K4K C19 H6 SING N N 31 K4K C20 H7 SING N N 32 K4K C21 H8 SING N N 33 K4K C22 H9 SING N N 34 K4K C5 H10 SING N N 35 K4K C5 H11 SING N N 36 K4K C6 H12 SING N N 37 K4K C6 H13 SING N N 38 K4K N15 H14 SING N N 39 K4K C17 H15 SING N N 40 K4K C17 H16 SING N N 41 K4K C18 H17 SING N N 42 K4K O23 H18 SING N N 43 # # 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 K4K InChI InChI 1.03 "InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1" K4K InChIKey InChI 1.03 FZATYXICMFSLHR-KRWDZBQOSA-N K4K SMILES_CANONICAL CACTVS 3.385 "O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3" K4K SMILES CACTVS 3.385 "O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3" K4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCCc3cccs3)O" K4K SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CCC(C2=O)(C(=O)NCCc3cccs3)O" # _pdbx_chem_comp_identifier.comp_id K4K _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 "(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-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 K4K "Create component" 2019-04-23 EBI K4K "Initial release" 2019-05-01 RCSB ##