data_FTI # _chem_comp.id FTI _chem_comp.name "1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-13 _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 457.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1N9A _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 FTI C1 C1 C 0 1 N N N 48.524 51.515 -2.638 0.863 -2.252 -1.416 C1 FTI 1 FTI C2 C2 C 0 1 N N N 48.148 50.216 -1.938 1.026 -1.119 -0.401 C2 FTI 2 FTI N1 N1 N 0 1 N N N 48.839 49.940 -0.597 -0.127 -0.214 -0.536 N1 FTI 3 FTI C3 C3 C 0 1 N N N 49.684 50.951 0.050 -0.299 0.477 -1.822 C3 FTI 4 FTI C4 C4 C 0 1 N N N 50.294 51.945 -0.914 -0.054 -0.488 -2.943 C4 FTI 5 FTI C5 C5 C 0 1 Y N N 51.549 52.559 -0.483 -0.416 -0.084 -4.306 C5 FTI 6 FTI C6 C6 C 0 1 Y N N 52.771 51.879 -0.545 0.549 0.604 -5.162 C6 FTI 7 FTI C7 C7 C 0 1 Y N N 54.028 52.521 -0.107 0.160 0.972 -6.474 C7 FTI 8 FTI C8 C8 C 0 1 Y N N 53.992 53.813 0.369 -1.140 0.678 -6.916 C8 FTI 9 FTI C9 C9 C 0 1 Y N N 52.731 54.504 0.457 -2.025 0.041 -6.100 C9 FTI 10 FTI C10 C10 C 0 1 Y N N 51.490 53.925 0.042 -1.687 -0.342 -4.811 C10 FTI 11 FTI C11 C11 C 0 1 Y N N 55.274 51.846 -0.190 1.084 1.628 -7.305 C11 FTI 12 FTI C12 C12 C 0 1 N N N 48.600 48.826 0.163 -0.995 -0.032 0.477 C12 FTI 13 FTI C13 C13 C 0 1 Y N N 52.809 50.513 -1.030 1.846 0.889 -4.720 C13 FTI 14 FTI C14 C14 C 0 1 Y N N 55.279 50.517 -0.658 2.336 1.895 -6.841 C14 FTI 15 FTI C15 C15 C 0 1 Y N N 54.053 49.862 -1.083 2.717 1.527 -5.553 C15 FTI 16 FTI C16 C16 C 0 1 N N N 51.241 46.156 0.501 -0.797 1.592 3.847 C16 FTI 17 FTI N2 N2 N 0 1 Y N N 50.704 46.035 -3.126 -3.781 -0.379 3.831 N2 FTI 18 FTI C17 C17 C 0 1 Y N N 51.421 45.886 -2.005 -3.069 0.613 4.289 C17 FTI 19 FTI N3 N3 N 0 1 Y N N 50.783 46.316 -0.888 -1.887 0.637 3.636 N3 FTI 20 FTI C18 C18 C 0 1 Y N N 49.455 46.832 -1.349 -1.901 -0.394 2.736 C18 FTI 21 FTI C19 C19 C 0 1 Y N N 49.432 46.651 -2.694 -3.087 -1.016 2.875 C19 FTI 22 FTI C20 C20 C 0 1 N N N 48.312 47.409 -0.519 -0.799 -0.765 1.779 C20 FTI 23 FTI C21 C21 C 0 1 Y N N 51.535 48.128 1.996 1.210 0.270 4.541 C21 FTI 24 FTI C22 C22 C 0 1 Y N N 52.097 47.196 1.107 0.137 1.063 4.905 C22 FTI 25 FTI C23 C23 C 0 1 Y N N 53.455 47.210 0.843 -0.079 1.378 6.234 C23 FTI 26 FTI C24 C24 C 0 1 Y N N 54.312 48.158 1.481 0.768 0.893 7.208 C24 FTI 27 FTI C25 C25 C 0 1 Y N N 53.764 49.120 2.370 1.853 0.091 6.848 C25 FTI 28 FTI C26 C26 C 0 1 Y N N 52.354 49.110 2.647 2.069 -0.217 5.504 C26 FTI 29 FTI C27 C27 C 0 1 N N N 54.613 50.110 2.970 2.741 -0.411 7.853 C27 FTI 30 FTI N4 N4 N 0 1 N N N 55.266 50.951 3.418 3.445 -0.810 8.651 N4 FTI 31 FTI C28 C28 C 0 1 N N N 49.742 52.208 -2.170 0.475 -1.702 -2.757 C28 FTI 32 FTI O1 O1 O 0 1 N N N 48.563 48.869 1.403 -1.938 0.718 0.341 O1 FTI 33 FTI C29 C29 C 0 1 N N N 50.329 53.124 -3.116 0.684 -2.528 -3.908 C29 FTI 34 FTI N5 N5 N 0 1 N N N 50.778 53.970 -3.757 0.850 -3.182 -4.822 N5 FTI 35 FTI HC1A 1HC1 H 0 0 N N N 47.660 52.219 -2.601 1.805 -2.793 -1.507 HC1A FTI 36 FTI HC12 2HC1 H 0 0 N N N 48.599 51.336 -3.736 0.089 -2.937 -1.070 HC12 FTI 37 FTI HC2A 1HC2 H 0 0 N N N 48.311 49.356 -2.629 1.948 -0.573 -0.604 HC2A FTI 38 FTI HC22 2HC2 H 0 0 N N N 47.042 50.165 -1.808 1.056 -1.529 0.607 HC22 FTI 39 FTI HC31 1HC3 H 0 0 N N N 50.476 50.465 0.666 -1.313 0.869 -1.894 HC31 FTI 40 FTI HC32 2HC3 H 0 0 N N N 49.119 51.479 0.853 0.415 1.297 -1.885 HC32 FTI 41 FTI HC8 HC8 H 0 1 N N N 54.945 54.280 0.671 -1.441 0.961 -7.914 HC8 FTI 42 FTI HC9 HC9 H 0 1 N N N 52.715 55.529 0.863 -3.018 -0.171 -6.468 HC9 FTI 43 FTI HC10 HC10 H 0 0 N N N 50.549 54.495 0.122 -2.416 -0.846 -4.194 HC10 FTI 44 FTI HC11 HC11 H 0 0 N N N 56.215 52.342 0.102 0.803 1.918 -8.307 HC11 FTI 45 FTI HC13 HC13 H 0 0 N N N 51.902 49.975 -1.355 2.154 0.608 -3.724 HC13 FTI 46 FTI HC14 HC14 H 0 0 N N N 56.246 49.988 -0.692 3.044 2.399 -7.482 HC14 FTI 47 FTI HC15 HC15 H 0 0 N N N 54.067 48.826 -1.462 3.716 1.750 -5.209 HC15 FTI 48 FTI H161 1H16 H 0 0 N N N 51.756 45.171 0.595 -0.249 1.729 2.914 H161 FTI 49 FTI H162 2H16 H 0 0 N N N 50.351 46.002 1.154 -1.208 2.548 4.171 H162 FTI 50 FTI HC17 HC17 H 0 0 N N N 52.435 45.453 -2.002 -3.374 1.301 5.064 HC17 FTI 51 FTI HC19 HC19 H 0 0 N N N 48.563 46.943 -3.307 -3.422 -1.877 2.316 HC19 FTI 52 FTI H201 1H20 H 0 0 N N N 47.384 47.464 -1.135 -0.822 -1.840 1.597 H201 FTI 53 FTI H202 2H20 H 0 0 N N N 47.993 46.672 0.254 0.164 -0.490 2.209 H202 FTI 54 FTI HC21 HC21 H 0 0 N N N 50.449 48.089 2.183 1.376 0.031 3.500 HC21 FTI 55 FTI HC23 HC23 H 0 0 N N N 53.852 46.470 0.128 -0.919 1.998 6.511 HC23 FTI 56 FTI HC24 HC24 H 0 0 N N N 55.398 48.147 1.287 0.596 1.136 8.246 HC24 FTI 57 FTI HC26 HC26 H 0 0 N N N 51.910 49.840 3.344 2.906 -0.837 5.218 HC26 FTI 58 # 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 FTI C1 C2 SING N N 1 FTI C1 C28 SING N N 2 FTI C1 HC1A SING N N 3 FTI C1 HC12 SING N N 4 FTI C2 N1 SING N N 5 FTI C2 HC2A SING N N 6 FTI C2 HC22 SING N N 7 FTI N1 C3 SING N N 8 FTI N1 C12 SING N N 9 FTI C3 C4 SING N N 10 FTI C3 HC31 SING N N 11 FTI C3 HC32 SING N N 12 FTI C4 C5 SING N N 13 FTI C4 C28 DOUB N N 14 FTI C5 C6 DOUB Y N 15 FTI C5 C10 SING Y N 16 FTI C6 C7 SING Y N 17 FTI C6 C13 SING Y N 18 FTI C7 C8 DOUB Y N 19 FTI C7 C11 SING Y N 20 FTI C8 C9 SING Y N 21 FTI C8 HC8 SING N N 22 FTI C9 C10 DOUB Y N 23 FTI C9 HC9 SING N N 24 FTI C10 HC10 SING N N 25 FTI C11 C14 DOUB Y N 26 FTI C11 HC11 SING N N 27 FTI C12 C20 SING N N 28 FTI C12 O1 DOUB N N 29 FTI C13 C15 DOUB Y N 30 FTI C13 HC13 SING N N 31 FTI C14 C15 SING Y N 32 FTI C14 HC14 SING N N 33 FTI C15 HC15 SING N N 34 FTI C16 N3 SING N N 35 FTI C16 C22 SING N N 36 FTI C16 H161 SING N N 37 FTI C16 H162 SING N N 38 FTI N2 C17 DOUB Y N 39 FTI N2 C19 SING Y N 40 FTI C17 N3 SING Y N 41 FTI C17 HC17 SING N N 42 FTI N3 C18 SING Y N 43 FTI C18 C19 DOUB Y N 44 FTI C18 C20 SING N N 45 FTI C19 HC19 SING N N 46 FTI C20 H201 SING N N 47 FTI C20 H202 SING N N 48 FTI C21 C22 DOUB Y N 49 FTI C21 C26 SING Y N 50 FTI C21 HC21 SING N N 51 FTI C22 C23 SING Y N 52 FTI C23 C24 DOUB Y N 53 FTI C23 HC23 SING N N 54 FTI C24 C25 SING Y N 55 FTI C24 HC24 SING N N 56 FTI C25 C26 DOUB Y N 57 FTI C25 C27 SING N N 58 FTI C26 HC26 SING N N 59 FTI C27 N4 TRIP N N 60 FTI C28 C29 SING N N 61 FTI C29 N5 TRIP N N 62 # 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 FTI SMILES ACDLabs 10.04 "N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5" FTI SMILES_CANONICAL CACTVS 3.341 "O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N" FTI SMILES CACTVS 3.341 "O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N" FTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N" FTI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N" FTI InChI InChI 1.03 "InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2" FTI InChIKey InChI 1.03 KXPIURLUHSBSHE-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 FTI "SYSTEMATIC NAME" ACDLabs 10.04 "1-{[1-(4-cyanobenzyl)-1H-imidazol-5-yl]acetyl}-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile" FTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTI "Create component" 2002-12-13 RCSB FTI "Modify descriptor" 2011-06-04 RCSB #