data_9LL # _chem_comp.id 9LL _chem_comp.name "(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2018-07-20 _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 383.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LL _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 5ZWJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9LL C10 C1 C 0 1 N N N 5.685 22.128 12.420 -1.039 -0.552 -0.610 C10 9LL 1 9LL C15 C2 C 0 1 Y N N 2.964 23.668 15.751 -4.935 -2.620 0.538 C15 9LL 2 9LL C20 C3 C 0 1 Y N N 7.241 18.106 11.437 3.128 -0.998 0.628 C20 9LL 3 9LL C21 C4 C 0 1 Y N N 7.075 16.722 11.354 3.978 -1.343 1.680 C21 9LL 4 9LL C22 C5 C 0 1 Y N N 8.102 15.886 11.751 5.197 -1.930 1.413 C22 9LL 5 9LL C24 C6 C 0 1 Y N N 9.454 17.794 12.312 4.744 -1.840 -0.942 C24 9LL 6 9LL C26 C7 C 0 1 N N N 8.303 20.168 11.887 2.404 -0.774 -1.573 C26 9LL 7 9LL C02 C8 C 0 1 Y N N 8.286 22.993 9.940 0.649 2.767 -1.049 C02 9LL 8 9LL C03 C9 C 0 1 Y N N 9.289 23.934 9.886 0.511 4.037 -0.509 C03 9LL 9 9LL C04 C10 C 0 1 Y N N 9.583 24.697 10.997 -0.334 4.242 0.564 C04 9LL 10 9LL C05 C11 C 0 1 Y N N 8.871 24.519 12.158 -1.043 3.181 1.101 C05 9LL 11 9LL C07 C12 C 0 1 Y N N 7.871 23.581 12.212 -0.906 1.912 0.562 C07 9LL 12 9LL C08 C13 C 0 1 Y N N 7.583 22.815 11.105 -0.062 1.704 -0.511 C08 9LL 13 9LL C09 C14 C 0 1 N N R 6.466 21.794 11.178 0.087 0.324 -1.097 C09 9LL 14 9LL C12 C15 C 0 1 Y N N 3.648 23.093 13.488 -3.330 -1.161 -0.627 C12 9LL 15 9LL C14 C16 C 0 1 Y N N 1.864 23.704 14.866 -5.433 -1.883 -0.456 C14 9LL 16 9LL C19 C17 C 0 1 N N N 6.306 19.265 11.082 1.790 -0.377 0.593 C19 9LL 17 9LL C23 C18 C 0 1 Y N N 9.292 16.422 12.230 5.582 -2.179 0.108 C23 9LL 18 9LL C25 C19 C 0 1 Y N N 8.419 18.638 11.912 3.526 -1.254 -0.687 C25 9LL 19 9LL F06 F1 F 0 1 N N N 9.154 25.266 13.253 -1.869 3.383 2.151 F06 9LL 20 9LL N11 N1 N 0 1 N N N 4.390 22.744 12.308 -2.271 -0.422 -1.141 N11 9LL 21 9LL N13 N2 N 0 1 Y N N 2.296 23.362 13.513 -4.550 -1.111 -1.062 N13 9LL 22 9LL N18 N3 N 0 1 N N N 7.002 20.484 11.371 1.368 -0.250 -0.677 N18 9LL 23 9LL O01 O1 O 0 1 N N N 7.990 22.222 8.817 1.476 2.565 -2.109 O01 9LL 24 9LL O17 O2 O 0 1 N N N 6.169 21.889 13.460 -0.835 -1.377 0.254 O17 9LL 25 9LL O27 O3 O 0 1 N N N 5.215 19.175 10.648 1.159 -0.031 1.573 O27 9LL 26 9LL S16 S1 S 0 1 Y N N 4.278 23.270 14.959 -3.216 -2.262 0.675 S16 9LL 27 9LL H1 H1 H 0 1 N N N 2.917 23.880 16.809 -5.490 -3.312 1.154 H1 9LL 28 9LL H2 H2 H 0 1 N N N 6.150 16.307 10.982 3.681 -1.150 2.701 H2 9LL 29 9LL H3 H3 H 0 1 N N N 7.980 14.815 11.689 5.855 -2.196 2.227 H3 9LL 30 9LL H4 H4 H 0 1 N N N 10.379 18.209 12.684 5.047 -2.035 -1.960 H4 9LL 31 9LL H5 H5 H 0 1 N N N 9.081 20.595 11.237 2.763 0.011 -2.239 H5 9LL 32 9LL H6 H6 H 0 1 N N N 8.414 20.571 12.904 2.005 -1.605 -2.155 H6 9LL 33 9LL H7 H7 H 0 1 N N N 9.847 24.075 8.972 1.064 4.865 -0.927 H7 9LL 34 9LL H8 H8 H 0 1 N N N 10.372 25.433 10.954 -0.442 5.231 0.985 H8 9LL 35 9LL H9 H9 H 0 1 N N N 7.309 23.443 13.124 -1.459 1.085 0.982 H9 9LL 36 9LL H10 H10 H 0 1 N N N 5.826 21.852 10.285 0.056 0.386 -2.184 H10 9LL 37 9LL H11 H11 H 0 1 N N N 0.851 23.949 15.148 -6.474 -1.916 -0.743 H11 9LL 38 9LL H12 H12 H 0 1 N N N 10.092 15.766 12.539 6.538 -2.639 -0.093 H12 9LL 39 9LL H13 H13 H 0 1 N N N 4.004 22.930 11.404 -2.419 0.187 -1.881 H13 9LL 40 9LL H14 H14 H 0 1 N N N 7.279 21.626 9.020 1.069 2.747 -2.967 H14 9LL 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 9LL O01 C02 SING N N 1 9LL C03 C02 DOUB Y N 2 9LL C03 C04 SING Y N 3 9LL C02 C08 SING Y N 4 9LL O27 C19 DOUB N N 5 9LL C04 C05 DOUB Y N 6 9LL C19 N18 SING N N 7 9LL C19 C20 SING N N 8 9LL C08 C09 SING N N 9 9LL C08 C07 DOUB Y N 10 9LL C09 N18 SING N N 11 9LL C09 C10 SING N N 12 9LL C21 C20 DOUB Y N 13 9LL C21 C22 SING Y N 14 9LL N18 C26 SING N N 15 9LL C20 C25 SING Y N 16 9LL C22 C23 DOUB Y N 17 9LL C26 C25 SING N N 18 9LL C25 C24 DOUB Y N 19 9LL C05 C07 SING Y N 20 9LL C05 F06 SING N N 21 9LL C23 C24 SING Y N 22 9LL N11 C10 SING N N 23 9LL N11 C12 SING N N 24 9LL C10 O17 DOUB N N 25 9LL C12 N13 DOUB Y N 26 9LL C12 S16 SING Y N 27 9LL N13 C14 SING Y N 28 9LL C14 C15 DOUB Y N 29 9LL S16 C15 SING Y N 30 9LL C15 H1 SING N N 31 9LL C21 H2 SING N N 32 9LL C22 H3 SING N N 33 9LL C24 H4 SING N N 34 9LL C26 H5 SING N N 35 9LL C26 H6 SING N N 36 9LL C03 H7 SING N N 37 9LL C04 H8 SING N N 38 9LL C07 H9 SING N N 39 9LL C09 H10 SING N N 40 9LL C14 H11 SING N N 41 9LL C23 H12 SING N N 42 9LL N11 H13 SING N N 43 9LL O01 H14 SING N N 44 # 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 9LL SMILES ACDLabs 12.01 "C(=O)(C(c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs4" 9LL InChI InChI 1.03 "InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)/t16-/m1/s1" 9LL InChIKey InChI 1.03 YTUFHOKUFOQRDF-MRXNPFEDSA-N 9LL SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4" 9LL SMILES CACTVS 3.385 "Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4" 9LL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2=O)[C@H](c3cc(ccc3O)F)C(=O)Nc4nccs4" 9LL SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3O)F)C(=O)Nc4nccs4" # 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 9LL "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide" 9LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(5-fluoranyl-2-oxidanyl-phenyl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-~{N}-(1,3-thiazol-2-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 9LL "Create component" 2018-05-24 PDBJ 9LL "Initial release" 2018-07-25 RCSB #