data_48U # _chem_comp.id 48U _chem_comp.name "4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 Cl F N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GTC000101 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 471.953 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48U _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 4Y6D _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 48U C8 C1 C 0 1 N N N 10.330 1.112 18.311 6.877 2.598 -0.832 C8 48U 1 48U C5 C2 C 0 1 N N N 8.591 8.524 25.424 -3.585 0.253 -0.922 C5 48U 2 48U C6 C3 C 0 1 N N N 8.300 8.900 24.179 -3.260 -0.660 -0.012 C6 48U 3 48U N1 N1 N 0 1 N N N 6.094 8.401 22.671 -2.041 -3.097 -0.402 N1 48U 4 48U C2 C4 C 0 1 Y N N 11.438 7.106 27.380 -3.351 3.949 -1.004 C2 48U 5 48U N3 N2 N 0 1 N N N 9.447 1.258 17.142 5.639 1.837 -0.645 N3 48U 6 48U C4 C5 C 0 1 Y N N 9.903 8.089 25.917 -3.362 1.680 -0.644 C4 48U 7 48U C7 C6 C 0 1 N N N 9.735 0.436 15.956 4.402 2.279 -1.293 C7 48U 8 48U C28 C7 C 0 1 N N N 8.395 2.074 17.029 5.639 0.729 0.124 C28 48U 9 48U O4 O1 O 0 1 N N N 7.826 2.212 15.958 6.637 0.422 0.747 O4 48U 10 48U C27 C8 C 0 1 Y N N 7.875 2.845 18.197 4.427 -0.109 0.209 C27 48U 11 48U C26 C9 C 0 1 Y N N 7.543 2.257 19.418 3.604 -0.266 -0.909 C26 48U 12 48U C22 C10 C 0 1 Y N N 7.051 3.073 20.424 2.474 -1.051 -0.826 C22 48U 13 48U F1 F1 F 0 1 N N N 6.724 2.534 21.610 1.677 -1.204 -1.906 F1 48U 14 48U C15 C11 C 0 1 Y N N 6.880 4.439 20.254 2.153 -1.686 0.372 C15 48U 15 48U C21 C12 C 0 1 Y N N 7.210 4.988 19.023 2.971 -1.531 1.486 C21 48U 16 48U C24 C13 C 0 1 Y N N 7.704 4.207 17.998 4.104 -0.752 1.407 C24 48U 17 48U N2 N3 N 0 1 N N N 6.352 5.247 21.310 1.008 -2.480 0.455 N2 48U 18 48U C50 C14 C 0 1 N N N 7.013 6.302 21.849 -0.206 -2.025 0.810 C50 48U 19 48U O3 O2 O 0 1 N N N 8.149 6.664 21.581 -0.460 -0.874 1.096 O3 48U 20 48U C12 C15 C 0 1 N N S 6.089 6.969 22.861 -1.209 -3.158 0.803 C12 48U 21 48U C13 C16 C 0 1 N N N 4.723 6.322 22.610 -0.338 -4.435 0.795 C13 48U 22 48U C14 C17 C 0 1 N N N 5.035 5.017 21.886 0.973 -3.917 0.158 C14 48U 23 48U S1 S1 S 0 1 N N N 6.657 9.358 23.844 -3.528 -2.370 -0.345 S1 48U 24 48U O2 O3 O 0 1 N N N 6.621 10.657 23.233 -4.191 -2.901 0.794 O2 48U 25 48U O1 O4 O 0 1 N N N 5.840 9.046 24.976 -4.061 -2.444 -1.660 O1 48U 26 48U S2 S2 S 0 1 Y N N 11.412 8.326 25.102 -2.679 2.331 0.841 S2 48U 27 48U C1 C18 C 0 1 Y N N 12.245 7.528 26.377 -2.826 3.972 0.226 C1 48U 28 48U CL1 CL1 CL 0 0 N N N 13.964 7.343 26.280 -2.358 5.406 1.086 CL1 48U 29 48U C3 C19 C 0 1 Y N N 10.102 7.424 27.121 -3.651 2.694 -1.488 C3 48U 30 48U H1 H1 H 0 1 N N N 9.992 1.785 19.113 6.682 3.453 -1.479 H1 48U 31 48U H2 H2 H 0 1 N N N 10.297 0.072 18.667 7.237 2.949 0.135 H2 48U 32 48U H3 H3 H 0 1 N N N 11.361 1.370 18.026 7.631 1.959 -1.291 H3 48U 33 48U H4 H4 H 0 1 N N N 7.783 8.541 26.140 -4.013 -0.053 -1.865 H4 48U 34 48U H5 H5 H 0 1 N N N 9.056 8.919 23.408 -2.832 -0.355 0.931 H5 48U 35 48U H6 H6 H 0 1 N N N 6.645 8.584 21.857 -1.722 -3.483 -1.232 H6 48U 36 48U H7 H7 H 0 1 N N N 11.782 6.591 28.265 -3.531 4.849 -1.574 H7 48U 37 48U H8 H8 H 0 1 N N N 10.614 -0.196 16.152 4.363 1.885 -2.308 H8 48U 38 48U H9 H9 H 0 1 N N N 8.867 -0.202 15.733 3.545 1.912 -0.728 H9 48U 39 48U H10 H10 H 0 1 N N N 9.939 1.091 15.096 4.377 3.368 -1.324 H10 48U 40 48U H11 H11 H 0 1 N N N 7.666 1.196 19.575 3.853 0.226 -1.837 H11 48U 41 48U H12 H12 H 0 1 N N N 7.078 6.048 18.864 2.719 -2.024 2.413 H12 48U 42 48U H13 H13 H 0 1 N N N 7.956 4.653 17.047 4.741 -0.636 2.271 H13 48U 43 48U H14 H14 H 0 1 N N N 6.425 6.718 23.878 -1.831 -3.123 1.697 H14 48U 44 48U H15 H15 H 0 1 N N N 4.096 6.972 21.983 -0.167 -4.797 1.808 H15 48U 45 48U H16 H16 H 0 1 N N N 4.208 6.123 23.561 -0.789 -5.211 0.176 H16 48U 46 48U H17 H17 H 0 1 N N N 4.292 4.818 21.099 0.962 -4.079 -0.920 H17 48U 47 48U H18 H18 H 0 1 N N N 5.057 4.173 22.591 1.832 -4.415 0.607 H18 48U 48 48U H19 H19 H 0 1 N N N 9.296 7.175 27.796 -4.081 2.533 -2.466 H19 48U 49 # # 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 48U C7 N3 SING N N 1 48U O4 C28 DOUB N N 2 48U C28 N3 SING N N 3 48U C28 C27 SING N N 4 48U N3 C8 SING N N 5 48U C24 C27 DOUB Y N 6 48U C24 C21 SING Y N 7 48U C27 C26 SING Y N 8 48U C21 C15 DOUB Y N 9 48U C26 C22 DOUB Y N 10 48U C15 C22 SING Y N 11 48U C15 N2 SING N N 12 48U C22 F1 SING N N 13 48U N2 C50 SING N N 14 48U N2 C14 SING N N 15 48U O3 C50 DOUB N N 16 48U C50 C12 SING N N 17 48U C14 C13 SING N N 18 48U C13 C12 SING N N 19 48U N1 C12 SING N N 20 48U N1 S1 SING N N 21 48U O2 S1 DOUB N N 22 48U S1 C6 SING N N 23 48U S1 O1 DOUB N N 24 48U C6 C5 DOUB N E 25 48U S2 C4 SING Y N 26 48U S2 C1 SING Y N 27 48U C5 C4 SING N N 28 48U C4 C3 DOUB Y N 29 48U CL1 C1 SING N N 30 48U C1 C2 DOUB Y N 31 48U C3 C2 SING Y N 32 48U C8 H1 SING N N 33 48U C8 H2 SING N N 34 48U C8 H3 SING N N 35 48U C5 H4 SING N N 36 48U C6 H5 SING N N 37 48U N1 H6 SING N N 38 48U C2 H7 SING N N 39 48U C7 H8 SING N N 40 48U C7 H9 SING N N 41 48U C7 H10 SING N N 42 48U C26 H11 SING N N 43 48U C21 H12 SING N N 44 48U C24 H13 SING N N 45 48U C12 H14 SING N N 46 48U C13 H15 SING N N 47 48U C13 H16 SING N N 48 48U C14 H17 SING N N 49 48U C14 H18 SING N N 50 48U C3 H19 SING N N 51 # # 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 48U SMILES ACDLabs 12.01 "Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(C(=O)N(C)C)cc1F)CC2)cc3" 48U InChI InChI 1.03 "InChI=1S/C19H19ClFN3O4S2/c1-23(2)18(25)12-3-5-16(14(21)11-12)24-9-7-15(19(24)26)22-30(27,28)10-8-13-4-6-17(20)29-13/h3-6,8,10-11,15,22H,7,9H2,1-2H3/b10-8+/t15-/m0/s1" 48U InChIKey InChI 1.03 YVFKLOGRKAMHKF-HQPKTYMTSA-N 48U SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1ccc(N2CC[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1" 48U SMILES CACTVS 3.385 "CN(C)C(=O)c1ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1" 48U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)C(=O)c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s3)Cl" 48U SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)C(=O)c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl" # # 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 48U "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide" 48U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(3S)-3-[[(E)-2-(5-chloranylthiophen-2-yl)ethenyl]sulfonylamino]-2-oxidanylidene-pyrrolidin-1-yl]-3-fluoranyl-N,N-dimethyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 48U "Create component" 2015-02-13 EBI 48U "Initial release" 2015-09-30 RCSB 48U "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 48U _pdbx_chem_comp_synonyms.name GTC000101 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##