data_L5N # _chem_comp.id L5N _chem_comp.name "4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 Cl N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2020-06-05 _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 440.856 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5N _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 6SBU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 L5N CAT C1 C 0 1 Y N N 25.396 176.666 27.674 -3.306 -1.572 -1.039 CAT L5N 1 L5N CAX C2 C 0 1 Y N N 24.637 176.992 28.805 -4.033 -2.411 -0.221 CAX L5N 2 L5N CBA C3 C 0 1 Y N N 23.506 176.244 29.119 -5.217 -1.956 0.365 CBA L5N 3 L5N CBB C4 C 0 1 N N N 22.647 176.549 30.329 -6.000 -2.849 1.243 CBB L5N 4 L5N OBD O1 O 0 1 N N N 21.463 176.172 30.185 -5.616 -3.981 1.457 OBD L5N 5 L5N OBC O2 O 0 1 N N N 23.139 177.114 31.349 -7.141 -2.407 1.807 OBC L5N 6 L5N CAY C5 C 0 1 Y N N 23.128 175.190 28.303 -5.655 -0.654 0.117 CAY L5N 7 L5N CAU C6 C 0 1 Y N N 23.877 174.871 27.179 -4.918 0.174 -0.704 CAU L5N 8 L5N CAQ C7 C 0 1 Y N N 25.011 175.606 26.861 -3.744 -0.281 -1.276 CAQ L5N 9 L5N CAN C8 C 0 1 N N N 25.803 175.261 25.606 -2.944 0.630 -2.172 CAN L5N 10 L5N NAI N1 N 0 1 N N N 26.474 173.942 25.665 -1.975 1.378 -1.368 NAI L5N 11 L5N CAE C9 C 0 1 N N N 26.128 172.848 24.976 -2.221 2.570 -0.794 CAE L5N 12 L5N OAK O3 O 0 1 N N N 25.157 172.750 24.226 -3.266 3.186 -0.858 OAK L5N 13 L5N CAD C10 C 0 1 N N N 27.553 173.654 26.391 -0.724 0.961 -1.101 CAD L5N 14 L5N OAJ O4 O 0 1 N N N 28.176 174.369 27.165 -0.227 -0.079 -1.484 OAJ L5N 15 L5N CAA C11 C 0 1 Y N N 27.917 172.360 26.181 -0.057 1.977 -0.268 CAA L5N 16 L5N CAB C12 C 0 1 Y N N 27.015 171.822 25.295 -1.007 3.002 -0.070 CAB L5N 17 L5N CAF C13 C 0 1 Y N N 27.162 170.490 24.933 -0.676 4.112 0.686 CAF L5N 18 L5N CAL C14 C 0 1 Y N N 28.204 169.737 25.459 0.590 4.216 1.246 CAL L5N 19 L5N CAH C15 C 0 1 Y N N 29.085 170.318 26.362 1.526 3.222 1.056 CAH L5N 20 L5N CAC C16 C 0 1 Y N N 28.937 171.642 26.729 1.210 2.091 0.301 CAC L5N 21 L5N NAG N2 N 0 1 N N N 29.699 172.333 27.568 2.153 1.086 0.117 NAG L5N 22 L5N CAM C17 C 0 1 N N N 30.795 171.894 28.170 3.145 0.921 1.014 CAM L5N 23 L5N OAP O5 O 0 1 N N N 31.286 170.780 28.122 3.159 1.583 2.035 OAP L5N 24 L5N CAO C18 C 0 1 Y N N 31.456 172.887 29.039 4.206 -0.055 0.760 CAO L5N 25 L5N CAS C19 C 0 1 Y N N 30.907 174.050 29.413 5.262 -0.313 1.589 CAS L5N 26 L5N CAW C20 C 0 1 Y N N 31.712 174.759 30.209 6.111 -1.279 1.106 CAW L5N 27 L5N CAV C21 C 0 1 Y N N 32.867 174.127 30.440 5.764 -1.797 -0.081 CAV L5N 28 L5N CLA CL1 CL 0 0 N N N 34.079 174.800 31.437 6.658 -3.030 -0.915 CLA L5N 29 L5N SAR S1 S 0 1 Y N N 32.986 172.619 29.663 4.323 -1.089 -0.658 SAR L5N 30 L5N H1 H1 H 0 1 N N N 26.280 177.238 27.434 -2.391 -1.922 -1.493 H1 L5N 31 L5N H2 H2 H 0 1 N N N 24.929 177.822 29.432 -3.689 -3.417 -0.033 H2 L5N 32 L5N H3 H3 H 0 1 N N N 22.465 177.216 32.011 -7.620 -3.027 2.374 H3 L5N 33 L5N H4 H4 H 0 1 N N N 22.246 174.614 28.543 -6.570 -0.296 0.567 H4 L5N 34 L5N H5 H5 H 0 1 N N N 23.576 174.047 26.549 -5.257 1.182 -0.896 H5 L5N 35 L5N H6 H6 H 0 1 N N N 26.571 176.034 25.457 -2.416 0.034 -2.917 H6 L5N 36 L5N H7 H7 H 0 1 N N N 25.113 175.261 24.750 -3.615 1.327 -2.674 H7 L5N 37 L5N H8 H8 H 0 1 N N N 26.466 170.039 24.242 -1.402 4.897 0.841 H8 L5N 38 L5N H9 H9 H 0 1 N N N 28.329 168.705 25.167 0.845 5.085 1.836 H9 L5N 39 L5N H10 H10 H 0 1 N N N 29.890 169.732 26.780 2.507 3.316 1.497 H10 L5N 40 L5N H11 H11 H 0 1 N N N 29.420 173.273 27.764 2.096 0.504 -0.657 H11 L5N 41 L5N H12 H12 H 0 1 N N N 29.925 174.377 29.106 5.414 0.193 2.532 H12 L5N 42 L5N H13 H13 H 0 1 N N N 31.460 175.727 30.617 6.993 -1.597 1.642 H13 L5N 43 # # 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 L5N OAK CAE DOUB N N 1 L5N CAF CAB DOUB Y N 2 L5N CAF CAL SING Y N 3 L5N CAE CAB SING N N 4 L5N CAE NAI SING N N 5 L5N CAB CAA SING Y N 6 L5N CAL CAH DOUB Y N 7 L5N CAN NAI SING N N 8 L5N CAN CAQ SING N N 9 L5N NAI CAD SING N N 10 L5N CAA CAD SING N N 11 L5N CAA CAC DOUB Y N 12 L5N CAH CAC SING Y N 13 L5N CAD OAJ DOUB N N 14 L5N CAC NAG SING N N 15 L5N CAQ CAU DOUB Y N 16 L5N CAQ CAT SING Y N 17 L5N CAU CAY SING Y N 18 L5N NAG CAM SING N N 19 L5N CAT CAX DOUB Y N 20 L5N OAP CAM DOUB N N 21 L5N CAM CAO SING N N 22 L5N CAY CBA DOUB Y N 23 L5N CAX CBA SING Y N 24 L5N CAO CAS DOUB Y N 25 L5N CAO SAR SING Y N 26 L5N CBA CBB SING N N 27 L5N CAS CAW SING Y N 28 L5N SAR CAV SING Y N 29 L5N OBD CBB DOUB N N 30 L5N CAW CAV DOUB Y N 31 L5N CBB OBC SING N N 32 L5N CAV CLA SING N N 33 L5N CAT H1 SING N N 34 L5N CAX H2 SING N N 35 L5N OBC H3 SING N N 36 L5N CAY H4 SING N N 37 L5N CAU H5 SING N N 38 L5N CAN H6 SING N N 39 L5N CAN H7 SING N N 40 L5N CAF H8 SING N N 41 L5N CAL H9 SING N N 42 L5N CAH H10 SING N N 43 L5N NAG H11 SING N N 44 L5N CAS H12 SING N N 45 L5N CAW H13 SING N N 46 # # 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 L5N InChI InChI 1.03 "InChI=1S/C21H13ClN2O5S/c22-16-9-8-15(30-16)18(25)23-14-3-1-2-13-17(14)20(27)24(19(13)26)10-11-4-6-12(7-5-11)21(28)29/h1-9H,10H2,(H,23,25)(H,28,29)" L5N InChIKey InChI 1.03 IOFCJSIYHLICRV-UHFFFAOYSA-N L5N SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1" L5N SMILES CACTVS 3.385 "OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1" L5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O" L5N SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O" # _pdbx_chem_comp_identifier.comp_id L5N _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 "4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L5N "Create component" 2019-07-22 PDBE L5N "Initial release" 2020-06-10 RCSB ##