data_8HV # _chem_comp.id 8HV _chem_comp.name "5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-06-23 _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 423.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HV _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 5UPF _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 8HV N1 N1 N 0 1 N N N 15.480 7.794 1.735 2.261 -0.398 -0.326 N1 8HV 1 8HV C4 C1 C 0 1 N N N 15.218 2.773 -4.538 -5.201 1.576 1.077 C4 8HV 2 8HV C5 C2 C 0 1 N N N 15.440 3.979 -3.620 -3.729 1.154 1.086 C5 8HV 3 8HV C6 C3 C 0 1 N N N 14.862 3.717 -2.225 -3.229 1.031 -0.356 C6 8HV 4 8HV C7 C4 C 0 1 N N N 13.402 3.246 -2.328 -4.036 -0.044 -1.087 C7 8HV 5 8HV C8 C5 C 0 1 N N N 13.260 2.080 -3.302 -5.512 0.364 -1.120 C8 8HV 6 8HV C10 C6 C 0 1 Y N N 16.067 4.832 -0.321 -1.369 -0.532 0.244 C10 8HV 7 8HV C13 C7 C 0 1 N N N 14.660 8.813 2.135 3.202 0.557 -0.197 C13 8HV 8 8HV C15 C8 C 0 1 Y N N 15.350 9.030 5.609 6.336 -1.033 0.014 C15 8HV 9 8HV C17 C9 C 0 1 Y N N 15.166 9.163 8.018 8.651 -1.606 0.196 C17 8HV 10 8HV C20 C10 C 0 1 Y N N 14.247 9.871 5.482 6.706 0.395 0.113 C20 8HV 11 8HV C21 C11 C 0 1 Y N N 14.016 10.232 4.047 5.530 1.100 0.039 C21 8HV 12 8HV C22 C12 C 0 1 Y N N 14.339 6.994 -0.344 0.500 1.140 -0.932 C22 8HV 13 8HV F F1 F 0 1 N N N 13.434 10.490 8.949 10.305 0.079 0.430 F 8HV 14 8HV C18 C13 C 0 1 Y N N 14.067 9.989 7.844 9.003 -0.253 0.293 C18 8HV 15 8HV C16 C14 C 0 1 Y N N 15.801 8.666 6.880 7.364 -2.003 0.061 C16 8HV 16 8HV C19 C15 C 0 1 Y N N 13.588 10.347 6.610 8.072 0.733 0.254 C19 8HV 17 8HV C14 C16 C 0 1 Y N N 15.911 8.709 4.251 4.969 -1.065 -0.116 C14 8HV 18 8HV N2 N2 N 0 1 Y N N 14.960 9.362 3.344 4.501 0.214 -0.095 N2 8HV 19 8HV O2 O1 O 0 1 N N N 13.638 9.134 1.540 2.879 1.728 -0.171 O2 8HV 20 8HV C12 C17 C 0 1 Y N N 15.327 6.910 0.639 0.906 -0.049 -0.340 C12 8HV 21 8HV C11 C18 C 0 1 Y N N 16.221 5.843 0.609 -0.034 -0.885 0.249 C11 8HV 22 8HV C23 C19 C 0 1 Y N N 14.214 5.991 -1.292 -0.839 1.482 -0.943 C23 8HV 23 8HV C9 C20 C 0 1 Y N N 15.055 4.878 -1.275 -1.771 0.650 -0.352 C9 8HV 24 8HV N N3 N 0 1 N N N 13.790 2.445 -4.625 -5.961 0.625 0.254 N 8HV 25 8HV C3 C21 C 0 1 N N N 13.103 2.529 -5.781 -7.049 0.003 0.751 C3 8HV 26 8HV O1 O2 O 0 1 N N N 13.650 2.887 -6.809 -7.451 0.279 1.861 O1 8HV 27 8HV C1 C22 C 0 1 N N N 11.620 2.201 -5.986 -7.766 -1.034 -0.074 C1 8HV 28 8HV O O3 O 0 1 N N N 11.214 1.089 -5.177 -7.964 -0.536 -1.399 O 8HV 29 8HV C2 C23 C 0 1 N N N 10.789 3.421 -5.604 -6.927 -2.312 -0.130 C2 8HV 30 8HV C C24 C 0 1 N N N 11.387 1.804 -7.444 -9.123 -1.342 0.562 C 8HV 31 8HV H1 H1 H 0 1 N N N 16.299 7.654 2.292 2.523 -1.328 -0.415 H1 8HV 32 8HV H2 H2 H 0 1 N N N 15.764 1.907 -4.135 -5.589 1.568 2.096 H2 8HV 33 8HV H3 H3 H 0 1 N N N 15.596 3.010 -5.543 -5.292 2.578 0.659 H3 8HV 34 8HV H4 H4 H 0 1 N N N 16.520 4.171 -3.532 -3.138 1.903 1.612 H4 8HV 35 8HV H5 H5 H 0 1 N N N 14.945 4.859 -4.056 -3.628 0.192 1.588 H5 8HV 36 8HV H6 H6 H 0 1 N N N 15.430 2.872 -1.808 -3.353 1.987 -0.865 H6 8HV 37 8HV H7 H7 H 0 1 N N N 12.780 4.083 -2.679 -3.664 -0.147 -2.107 H7 8HV 38 8HV H8 H8 H 0 1 N N N 13.059 2.925 -1.333 -3.932 -0.995 -0.564 H8 8HV 39 8HV H9 H9 H 0 1 N N N 12.196 1.817 -3.398 -5.628 1.266 -1.720 H9 8HV 40 8HV H10 H10 H 0 1 N N N 13.818 1.215 -2.915 -6.104 -0.442 -1.554 H10 8HV 41 8HV H11 H11 H 0 1 N N N 16.744 3.991 -0.307 -2.101 -1.182 0.701 H11 8HV 42 8HV H12 H12 H 0 1 N N N 15.521 8.911 9.007 9.430 -2.354 0.233 H12 8HV 43 8HV H13 H13 H 0 1 N N N 13.326 10.953 3.634 5.435 2.175 0.081 H13 8HV 44 8HV H14 H14 H 0 1 N N N 13.671 7.842 -0.366 1.229 1.796 -1.383 H14 8HV 45 8HV H15 H15 H 0 1 N N N 16.644 7.998 6.982 7.123 -3.054 -0.009 H15 8HV 46 8HV H16 H16 H 0 1 N N N 12.720 10.983 6.517 8.372 1.768 0.328 H16 8HV 47 8HV H17 H17 H 0 1 N N N 16.795 8.139 4.004 4.366 -1.956 -0.218 H17 8HV 48 8HV H18 H18 H 0 1 N N N 17.038 5.805 1.315 0.279 -1.810 0.711 H18 8HV 49 8HV H19 H19 H 0 1 N N N 13.454 6.072 -2.055 -1.156 2.404 -1.407 H19 8HV 50 8HV H20 H20 H 0 1 N N N 11.345 1.300 -4.260 -8.489 0.275 -1.440 H20 8HV 51 8HV H21 H21 H 0 1 N N N 10.979 3.680 -4.552 -6.776 -2.692 0.881 H21 8HV 52 8HV H22 H22 H 0 1 N N N 11.067 4.270 -6.246 -7.446 -3.062 -0.726 H22 8HV 53 8HV H23 H23 H 0 1 N N N 9.721 3.194 -5.738 -5.960 -2.092 -0.583 H23 8HV 54 8HV H24 H24 H 0 1 N N N 10.323 1.568 -7.595 -9.722 -0.432 0.601 H24 8HV 55 8HV H25 H25 H 0 1 N N N 11.674 2.638 -8.101 -9.642 -2.092 -0.035 H25 8HV 56 8HV H26 H26 H 0 1 N N N 11.996 0.921 -7.685 -8.973 -1.722 1.572 H26 8HV 57 # 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 8HV C C1 SING N N 1 8HV O1 C3 DOUB N N 2 8HV C1 C3 SING N N 3 8HV C1 C2 SING N N 4 8HV C1 O SING N N 5 8HV C3 N SING N N 6 8HV N C4 SING N N 7 8HV N C8 SING N N 8 8HV C4 C5 SING N N 9 8HV C5 C6 SING N N 10 8HV C8 C7 SING N N 11 8HV C7 C6 SING N N 12 8HV C6 C9 SING N N 13 8HV C23 C9 DOUB Y N 14 8HV C23 C22 SING Y N 15 8HV C9 C10 SING Y N 16 8HV C22 C12 DOUB Y N 17 8HV C10 C11 DOUB Y N 18 8HV C11 C12 SING Y N 19 8HV C12 N1 SING N N 20 8HV O2 C13 DOUB N N 21 8HV N1 C13 SING N N 22 8HV C13 N2 SING N N 23 8HV N2 C21 SING Y N 24 8HV N2 C14 SING Y N 25 8HV C21 C20 DOUB Y N 26 8HV C14 C15 DOUB Y N 27 8HV C20 C15 SING Y N 28 8HV C20 C19 SING Y N 29 8HV C15 C16 SING Y N 30 8HV C19 C18 DOUB Y N 31 8HV C16 C17 DOUB Y N 32 8HV C18 C17 SING Y N 33 8HV C18 F SING N N 34 8HV N1 H1 SING N N 35 8HV C4 H2 SING N N 36 8HV C4 H3 SING N N 37 8HV C5 H4 SING N N 38 8HV C5 H5 SING N N 39 8HV C6 H6 SING N N 40 8HV C7 H7 SING N N 41 8HV C7 H8 SING N N 42 8HV C8 H9 SING N N 43 8HV C8 H10 SING N N 44 8HV C10 H11 SING N N 45 8HV C17 H12 SING N N 46 8HV C21 H13 SING N N 47 8HV C22 H14 SING N N 48 8HV C16 H15 SING N N 49 8HV C19 H16 SING N N 50 8HV C14 H17 SING N N 51 8HV C11 H18 SING N N 52 8HV C23 H19 SING N N 53 8HV O H20 SING N N 54 8HV C2 H21 SING N N 55 8HV C2 H22 SING N N 56 8HV C2 H23 SING N N 57 8HV C H24 SING N N 58 8HV C H25 SING N N 59 8HV C H26 SING N N 60 # 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 8HV SMILES ACDLabs 12.01 "N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4" 8HV InChI InChI 1.03 "InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)" 8HV InChIKey InChI 1.03 XZCZXZPDNUPSAB-UHFFFAOYSA-N 8HV SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2" 8HV SMILES CACTVS 3.385 "CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2" 8HV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccc(cc4c3)F)O" 8HV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccc(cc4c3)F)O" # 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 8HV "SYSTEMATIC NAME" ACDLabs 12.01 "5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide" 8HV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-fluoranyl-~{N}-[4-[1-(2-methyl-2-oxidanyl-propanoyl)piperidin-4-yl]phenyl]isoindole-2-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 8HV "Create component" 2017-02-09 RCSB 8HV "Initial release" 2017-06-28 RCSB #