data_HKE # _chem_comp.id HKE _chem_comp.name "propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Cl2 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-12 _chem_comp.pdbx_modified_date 2019-11-22 _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 370.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HKE _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 6Q6O _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 HKE C2 C1 C 0 1 Y N N 5.086 -32.823 -9.756 -1.353 -1.837 -0.283 C2 HKE 1 HKE C3 C2 C 0 1 Y N N 4.621 -33.748 -8.799 -0.646 -0.643 -0.355 C3 HKE 2 HKE C13 C3 C 0 1 N N S 3.132 -35.653 -9.582 1.126 -0.503 1.375 C13 HKE 3 HKE C15 C4 C 0 1 N N N 2.100 -34.520 -9.831 1.043 -1.998 1.690 C15 HKE 4 HKE C19 C5 C 0 1 N N N 3.248 -36.524 -10.816 2.231 -0.261 0.378 C19 HKE 5 HKE C22 C6 C 0 1 N N N 2.611 -38.621 -11.796 4.468 0.310 -0.211 C22 HKE 6 HKE C24 C7 C 0 1 N N N 1.441 -38.517 -12.819 4.449 1.777 -0.646 C24 HKE 7 HKE C28 C8 C 0 1 N N N 2.570 -39.998 -11.087 5.845 -0.034 0.362 C28 HKE 8 HKE CL1 CL1 CL 0 0 N N N 5.420 -33.346 -11.393 -1.625 -2.594 1.255 CL1 HKE 9 HKE C4 C9 C 0 1 Y N N 4.353 -33.332 -7.484 -0.436 -0.037 -1.588 C4 HKE 10 HKE C5 C10 C 0 1 Y N N 4.531 -31.992 -7.127 -0.930 -0.624 -2.738 C5 HKE 11 HKE C7 C11 C 0 1 Y N N 4.992 -31.066 -8.082 -1.634 -1.813 -2.662 C7 HKE 12 HKE C9 C12 C 0 1 Y N N 5.274 -31.477 -9.400 -1.844 -2.418 -1.437 C9 HKE 13 HKE CL2 CL2 CL 0 0 N N N 3.784 -34.523 -6.332 0.445 1.455 -1.685 CL2 HKE 14 HKE N12 N1 N 0 1 N N N 4.445 -35.122 -9.130 -0.148 -0.051 0.811 N12 HKE 15 HKE O20 O1 O 0 1 N N N 3.974 -36.197 -11.747 2.016 -0.385 -0.804 O20 HKE 16 HKE O21 O2 O 0 1 N N N 2.499 -37.638 -10.739 3.453 0.093 0.805 O21 HKE 17 HKE C32 C13 C 0 1 N N N 5.507 -35.975 -8.996 -0.840 0.935 1.415 C32 HKE 18 HKE O33 O3 O 0 1 N N N 5.348 -37.151 -9.275 -0.407 1.450 2.429 O33 HKE 19 HKE C34 C14 C 0 1 Y N N 6.891 -35.685 -8.530 -2.115 1.388 0.850 C34 HKE 20 HKE O35 O4 O 0 1 Y N N 7.772 -36.697 -8.496 -2.706 0.905 -0.262 O35 HKE 21 HKE C36 C15 C 0 1 Y N N 8.877 -36.106 -8.021 -3.857 1.556 -0.473 C36 HKE 22 HKE C38 C16 C 0 1 Y N N 8.761 -34.806 -7.754 -4.024 2.472 0.506 C38 HKE 23 HKE C40 C17 C 0 1 Y N N 7.369 -34.515 -8.103 -2.916 2.368 1.362 C40 HKE 24 HKE H1 H1 H 0 1 N N N 2.729 -36.281 -8.774 1.335 0.050 2.290 H1 HKE 25 HKE H2 H2 H 0 1 N N N 2.021 -33.892 -8.932 0.244 -2.173 2.410 H2 HKE 26 HKE H3 H3 H 0 1 N N N 2.430 -33.904 -10.681 0.834 -2.551 0.774 H3 HKE 27 HKE H4 H4 H 0 1 N N N 1.118 -34.962 -10.057 1.991 -2.335 2.109 H4 HKE 28 HKE H5 H5 H 0 1 N N N 3.568 -38.514 -12.328 4.263 -0.326 -1.071 H5 HKE 29 HKE H6 H6 H 0 1 N N N 1.476 -37.538 -13.319 4.654 2.414 0.215 H6 HKE 30 HKE H7 H7 H 0 1 N N N 1.539 -39.315 -13.570 5.211 1.940 -1.408 H7 HKE 31 HKE H8 H8 H 0 1 N N N 0.482 -38.625 -12.291 3.469 2.023 -1.054 H8 HKE 32 HKE H9 H9 H 0 1 N N N 3.398 -40.065 -10.366 5.858 -1.079 0.672 H9 HKE 33 HKE H10 H10 H 0 1 N N N 1.613 -40.109 -10.556 6.607 0.129 -0.400 H10 HKE 34 HKE H11 H11 H 0 1 N N N 2.669 -40.798 -11.835 6.050 0.603 1.223 H11 HKE 35 HKE H12 H12 H 0 1 N N N 4.315 -31.668 -6.120 -0.768 -0.154 -3.697 H12 HKE 36 HKE H13 H13 H 0 1 N N N 5.131 -30.032 -7.802 -2.019 -2.269 -3.562 H13 HKE 37 HKE H14 H14 H 0 1 N N N 5.631 -30.765 -10.129 -2.393 -3.347 -1.382 H14 HKE 38 HKE H15 H15 H 0 1 N N N 9.799 -36.647 -7.865 -4.539 1.378 -1.291 H15 HKE 39 HKE H16 H16 H 0 1 N N N 9.512 -34.130 -7.372 -4.855 3.153 0.612 H16 HKE 40 HKE H17 H17 H 0 1 N N N 6.849 -33.571 -8.031 -2.732 2.952 2.252 H17 HKE 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 HKE C24 C22 SING N N 1 HKE C22 C28 SING N N 2 HKE C22 O21 SING N N 3 HKE O20 C19 DOUB N N 4 HKE CL1 C2 SING N N 5 HKE C19 O21 SING N N 6 HKE C19 C13 SING N N 7 HKE C15 C13 SING N N 8 HKE C2 C9 DOUB Y N 9 HKE C2 C3 SING Y N 10 HKE C13 N12 SING N N 11 HKE C9 C7 SING Y N 12 HKE O33 C32 DOUB N N 13 HKE N12 C32 SING N N 14 HKE N12 C3 SING N N 15 HKE C32 C34 SING N N 16 HKE C3 C4 DOUB Y N 17 HKE C34 O35 SING Y N 18 HKE C34 C40 DOUB Y N 19 HKE O35 C36 SING Y N 20 HKE C40 C38 SING Y N 21 HKE C7 C5 DOUB Y N 22 HKE C36 C38 DOUB Y N 23 HKE C4 C5 SING Y N 24 HKE C4 CL2 SING N N 25 HKE C13 H1 SING N N 26 HKE C15 H2 SING N N 27 HKE C15 H3 SING N N 28 HKE C15 H4 SING N N 29 HKE C22 H5 SING N N 30 HKE C24 H6 SING N N 31 HKE C24 H7 SING N N 32 HKE C24 H8 SING N N 33 HKE C28 H9 SING N N 34 HKE C28 H10 SING N N 35 HKE C28 H11 SING N N 36 HKE C5 H12 SING N N 37 HKE C7 H13 SING N N 38 HKE C9 H14 SING N N 39 HKE C36 H15 SING N N 40 HKE C38 H16 SING N N 41 HKE C40 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 HKE InChI InChI 1.03 "InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1" HKE InChIKey InChI 1.03 QVXCXYZAVANRBK-NSHDSACASA-N HKE SMILES_CANONICAL CACTVS 3.385 "CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl" HKE SMILES CACTVS 3.385 "CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl" HKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2" HKE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)OC(=O)C(C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2" # _pdbx_chem_comp_identifier.comp_id HKE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HKE "Create component" 2018-12-12 RCSB HKE "Initial release" 2019-11-27 RCSB ##