data_1NF # _chem_comp.id 1NF _chem_comp.name "N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F4 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 381.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NF _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 2XX9 _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 1NF C1 C1 C 0 1 Y N N 62.923 27.866 42.001 -2.188 -1.071 -0.166 C1 1NF 1 1NF F1 F1 F 0 1 N N N 63.699 28.964 41.919 -2.965 -1.957 0.494 F1 1NF 2 1NF N1 N1 N 0 1 N N N 61.083 30.335 41.952 -4.963 0.428 -0.372 N1 1NF 3 1NF O1 O1 O 0 1 N N N 62.014 31.767 40.508 -5.294 -1.291 1.071 O1 1NF 4 1NF C2 C2 C 0 1 Y N N 63.489 26.696 42.473 -0.831 -1.009 0.100 C2 1NF 5 1NF F2 F2 F 0 1 N N N 65.903 21.478 45.490 4.026 3.057 0.285 F2 1NF 6 1NF N2 N2 N 0 1 Y N N 63.275 24.376 43.083 1.341 -0.033 -0.313 N2 1NF 7 1NF C3 C3 C 0 1 Y N N 62.720 25.537 42.547 -0.034 -0.098 -0.579 C3 1NF 8 1NF F3 F3 F 0 1 N N N 64.853 23.000 46.798 5.427 1.582 -0.755 F3 1NF 9 1NF N3 N3 N 0 1 Y N N 64.201 24.409 44.131 2.103 1.137 -0.181 N3 1NF 10 1NF C4 C4 C 0 1 Y N N 61.384 25.575 42.174 -0.600 0.748 -1.523 C4 1NF 11 1NF F4 F4 F 0 1 N N N 66.541 23.736 45.522 5.112 1.460 1.505 F4 1NF 12 1NF C5 C5 C 0 1 Y N N 60.835 26.746 41.692 -1.954 0.682 -1.785 C5 1NF 13 1NF C6 C6 C 0 1 Y N N 61.591 27.902 41.608 -2.747 -0.228 -1.112 C6 1NF 14 1NF C7 C7 C 0 1 N N N 60.969 29.169 41.050 -4.224 -0.301 -1.405 C7 1NF 15 1NF C8 C8 C 0 1 N N N 60.550 30.429 43.324 -5.301 1.854 -0.446 C8 1NF 16 1NF C9 C9 C 0 1 N N N 60.722 31.928 43.724 -5.667 2.267 0.997 C9 1NF 17 1NF C10 C10 C 0 1 N N N 61.902 32.371 42.832 -6.126 0.920 1.603 C10 1NF 18 1NF C11 C11 C 0 1 N N N 61.691 31.482 41.620 -5.424 -0.125 0.763 C11 1NF 19 1NF C12 C12 C 0 1 Y N N 64.507 23.166 44.450 3.344 0.794 0.067 C12 1NF 20 1NF C13 C13 C 0 1 Y N N 63.766 22.314 43.617 3.411 -0.597 0.101 C13 1NF 21 1NF C14 C14 C 0 1 N N N 63.741 20.797 43.593 4.621 -1.461 0.354 C14 1NF 22 1NF C15 C15 C 0 1 N N N 63.074 20.296 42.309 4.141 -2.875 0.703 C15 1NF 23 1NF C16 C16 C 0 1 N N N 61.780 21.042 42.021 3.127 -3.345 -0.343 C16 1NF 24 1NF C17 C17 C 0 1 N N N 62.055 22.532 41.747 1.824 -2.551 -0.186 C17 1NF 25 1NF C18 C18 C 0 1 Y N N 62.999 23.084 42.798 2.164 -1.083 -0.131 C18 1NF 26 1NF C19 C19 C 0 1 N N N 65.480 22.818 45.557 4.498 1.740 0.279 C19 1NF 27 1NF H2 H2 H 0 1 N N N 64.523 26.681 42.783 -0.394 -1.668 0.836 H2 1NF 28 1NF H4 H4 H 0 1 N N N 60.774 24.688 42.261 0.019 1.457 -2.053 H4 1NF 29 1NF H5 H5 H 0 1 N N N 59.802 26.760 41.376 -2.394 1.341 -2.520 H5 1NF 30 1NF H7 H7 H 0 1 N N N 59.900 28.976 40.875 -4.542 -1.344 -1.412 H7 1NF 31 1NF H7A H7A H 0 1 N N N 61.515 29.419 40.128 -4.424 0.146 -2.379 H7A 1NF 32 1NF H8 H8 H 0 1 N N N 59.491 30.132 43.356 -4.442 2.427 -0.796 H8 1NF 33 1NF H8A H8A H 0 1 N N N 61.077 29.756 44.016 -6.152 2.006 -1.109 H8A 1NF 34 1NF H9 H9 H 0 1 N N N 59.813 32.514 43.524 -4.796 2.655 1.525 H9 1NF 35 1NF H9A H9A H 0 1 N N N 60.905 32.077 44.798 -6.479 2.993 1.001 H9A 1NF 36 1NF H10 H10 H 0 1 N N N 61.861 33.441 42.581 -5.818 0.846 2.646 H10 1NF 37 1NF H10A H10A H 0 0 N N N 62.890 32.266 43.304 -7.207 0.811 1.515 H10A 1NF 38 1NF H14 H14 H 0 1 N N N 64.773 20.418 43.636 5.241 -1.495 -0.542 H14 1NF 39 1NF H14A H14A H 0 0 N N N 63.168 20.435 44.459 5.197 -1.053 1.184 H14A 1NF 40 1NF H15 H15 H 0 1 N N N 63.766 20.450 41.468 4.993 -3.556 0.715 H15 1NF 41 1NF H15A H15A H 0 0 N N N 62.836 19.230 42.438 3.671 -2.866 1.687 H15A 1NF 42 1NF H16 H16 H 0 1 N N N 61.300 20.598 41.137 3.533 -3.182 -1.341 H16 1NF 43 1NF H16A H16A H 0 0 N N N 61.123 20.961 42.900 2.925 -4.407 -0.202 H16A 1NF 44 1NF H17 H17 H 0 1 N N N 62.513 22.641 40.753 1.170 -2.748 -1.035 H17 1NF 45 1NF H17A H17A H 0 0 N N N 61.107 23.088 41.783 1.326 -2.843 0.738 H17A 1NF 46 # 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 1NF C1 F1 SING N N 1 1NF C1 C2 DOUB Y N 2 1NF C1 C6 SING Y N 3 1NF N1 C7 SING N N 4 1NF N1 C8 SING N N 5 1NF N1 C11 SING N N 6 1NF O1 C11 DOUB N N 7 1NF C2 C3 SING Y N 8 1NF F2 C19 SING N N 9 1NF N2 C3 SING Y N 10 1NF N2 N3 SING Y N 11 1NF N2 C18 SING Y N 12 1NF C3 C4 DOUB Y N 13 1NF F3 C19 SING N N 14 1NF N3 C12 DOUB Y N 15 1NF C4 C5 SING Y N 16 1NF F4 C19 SING N N 17 1NF C5 C6 DOUB Y N 18 1NF C6 C7 SING N N 19 1NF C8 C9 SING N N 20 1NF C9 C10 SING N N 21 1NF C10 C11 SING N N 22 1NF C12 C13 SING Y N 23 1NF C12 C19 SING N N 24 1NF C13 C14 SING N N 25 1NF C13 C18 DOUB Y N 26 1NF C14 C15 SING N N 27 1NF C15 C16 SING N N 28 1NF C16 C17 SING N N 29 1NF C17 C18 SING N N 30 1NF C2 H2 SING N N 31 1NF C4 H4 SING N N 32 1NF C5 H5 SING N N 33 1NF C7 H7 SING N N 34 1NF C7 H7A SING N N 35 1NF C8 H8 SING N N 36 1NF C8 H8A SING N N 37 1NF C9 H9 SING N N 38 1NF C9 H9A SING N N 39 1NF C10 H10 SING N N 40 1NF C10 H10A SING N N 41 1NF C14 H14 SING N N 42 1NF C14 H14A SING N N 43 1NF C15 H15 SING N N 44 1NF C15 H15A SING N N 45 1NF C16 H16 SING N N 46 1NF C16 H16A SING N N 47 1NF C17 H17 SING N N 48 1NF C17 H17A SING N N 49 # 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 1NF SMILES ACDLabs 12.01 "O=C1N(CCC1)Cc2ccc(cc2F)n3nc(c4c3CCCC4)C(F)(F)F" 1NF SMILES_CANONICAL CACTVS 3.352 "Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F" 1NF SMILES CACTVS 3.352 "Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F" 1NF SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O" 1NF SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O" 1NF InChI InChI 1.03 "InChI=1S/C19H19F4N3O/c20-15-10-13(8-7-12(15)11-25-9-3-6-17(25)27)26-16-5-2-1-4-14(16)18(24-26)19(21,22)23/h7-8,10H,1-6,9,11H2" 1NF InChIKey InChI 1.03 FMFRNCRYWTXTOL-UHFFFAOYSA-N # 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 1NF "SYSTEMATIC NAME" ACDLabs 12.01 "1-{2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzyl}pyrrolidin-2-one" 1NF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]pyrrolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1NF "Create component" 2010-11-09 EBI 1NF "Modify aromatic_flag" 2011-06-04 RCSB 1NF "Modify descriptor" 2011-06-04 RCSB #