data_DJH # _chem_comp.id DJH _chem_comp.name "2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 F3 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-19 _chem_comp.pdbx_modified_date 2018-11-23 _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 499.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJH _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 6FIO _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 DJH C4 C1 C 0 1 Y N N -10.144 34.121 -14.600 6.140 2.211 0.885 C4 DJH 1 DJH C7 C2 C 0 1 Y N N -11.486 35.143 -16.104 4.625 3.933 0.764 C7 DJH 2 DJH C8 C3 C 0 1 Y N N -11.307 33.916 -15.397 4.885 2.559 0.344 C8 DJH 3 DJH C10 C4 C 0 1 N N N -12.184 30.419 -14.214 3.983 -0.620 -1.449 C10 DJH 4 DJH N12 N1 N 0 1 N N N -13.569 30.307 -14.011 2.653 -0.764 -1.289 N12 DJH 5 DJH C13 C5 C 0 1 N N N -14.248 29.015 -13.908 1.945 -0.036 -0.227 C13 DJH 6 DJH C15 C6 C 0 1 N N N -16.198 30.167 -15.164 0.263 -1.879 -0.290 C15 DJH 7 DJH C17 C7 C 0 1 N N N -14.494 31.450 -13.797 1.884 -1.646 -2.177 C17 DJH 8 DJH C21 C8 C 0 1 N N N -17.259 30.012 -14.052 -0.741 -0.996 -0.993 C21 DJH 9 DJH C24 C9 C 0 1 N N N -20.478 30.993 -13.748 -3.610 0.308 -0.146 C24 DJH 10 DJH C28 C10 C 0 1 N N N -22.968 32.306 -11.797 -6.428 2.727 0.043 C28 DJH 11 DJH C1 C11 C 0 1 Y N N -11.502 31.739 -14.423 4.722 0.371 -0.640 C1 DJH 12 DJH C2 C12 C 0 1 Y N N -10.340 31.966 -13.666 5.972 0.039 -0.097 C2 DJH 13 DJH C3 C13 C 0 1 Y N N -9.649 33.138 -13.736 6.667 0.941 0.651 C3 DJH 14 DJH N5 N2 N 0 1 Y N N -9.703 35.416 -14.864 6.590 3.306 1.571 N5 DJH 15 DJH N6 N3 N 0 1 Y N N -10.518 36.025 -15.774 5.641 4.329 1.476 N6 DJH 16 DJH C9 C14 C 0 1 Y N N -11.996 32.705 -15.325 4.178 1.631 -0.421 C9 DJH 17 DJH O11 O1 O 0 1 N N N -11.498 29.395 -14.117 4.576 -1.306 -2.260 O11 DJH 18 DJH C14 C15 C 0 1 N N N -15.234 28.955 -15.126 1.158 -1.043 0.620 C14 DJH 19 DJH C16 C16 C 0 1 N N N -15.474 31.508 -14.990 1.098 -2.644 -1.319 C16 DJH 20 DJH C18 C17 C 0 1 Y N N -17.038 30.161 -16.412 -0.577 -2.830 0.524 C18 DJH 21 DJH C19 C18 C 0 1 Y N N -18.398 29.951 -16.061 -1.901 -2.486 0.276 C19 DJH 22 DJH N20 N4 N 0 1 N N N -18.517 29.862 -14.665 -1.962 -1.411 -0.613 N20 DJH 23 DJH O22 O2 O 0 1 N N N -17.142 30.002 -12.837 -0.493 -0.085 -1.754 O22 DJH 24 DJH C23 C19 C 0 1 N N N -19.754 29.671 -13.959 -3.213 -0.807 -1.079 C23 DJH 25 DJH O25 O3 O 0 1 N N N -19.927 32.087 -13.779 -2.917 0.571 0.814 O25 DJH 26 DJH N26 N5 N 0 1 N N N -21.832 30.887 -13.486 -4.736 1.012 -0.378 N26 DJH 27 DJH C27 C20 C 0 1 N N N -22.568 32.106 -13.293 -5.122 2.095 0.530 C27 DJH 28 DJH F29 F1 F 0 1 N N N -23.711 33.406 -11.627 -7.435 1.756 0.020 F29 DJH 29 DJH F30 F2 F 0 1 N N N -23.646 31.282 -11.264 -6.797 3.761 0.910 F30 DJH 30 DJH F31 F3 F 0 1 N N N -21.924 32.447 -10.991 -6.246 3.240 -1.245 F31 DJH 31 DJH C32 C21 C 0 1 Y N N -19.414 29.876 -16.985 -2.915 -3.207 0.903 C32 DJH 32 DJH C33 C22 C 0 1 Y N N -19.059 30.015 -18.341 -2.601 -4.246 1.755 C33 DJH 33 DJH C34 C23 C 0 1 Y N N -17.739 30.229 -18.716 -1.280 -4.578 1.995 C34 DJH 34 DJH C35 C24 C 0 1 Y N N -16.702 30.313 -17.768 -0.267 -3.866 1.375 C35 DJH 35 DJH C36 C25 C 0 1 N N N -15.326 30.589 -18.280 1.173 -4.225 1.633 C36 DJH 36 DJH H1 H1 H 0 1 N N N -12.284 35.339 -16.805 3.747 4.516 0.528 H1 DJH 37 DJH H2 H2 H 0 1 N N N -14.804 28.948 -12.961 2.666 0.486 0.402 H2 DJH 38 DJH H3 H3 H 0 1 N N N -13.519 28.193 -13.964 1.260 0.685 -0.672 H3 DJH 39 DJH H4 H4 H 0 1 N N N -13.921 32.387 -13.740 1.192 -1.052 -2.773 H4 DJH 40 DJH H5 H5 H 0 1 N N N -15.054 31.305 -12.862 2.565 -2.185 -2.836 H5 DJH 41 DJH H6 H6 H 0 1 N N N -9.984 31.187 -13.008 6.389 -0.942 -0.275 H6 DJH 42 DJH H7 H7 H 0 1 N N N -8.757 33.301 -13.149 7.628 0.672 1.064 H7 DJH 43 DJH H8 H8 H 0 1 N N N -8.900 35.841 -14.445 7.432 3.363 2.048 H8 DJH 44 DJH H9 H9 H 0 1 N N N -12.869 32.515 -15.933 3.216 1.889 -0.838 H9 DJH 45 DJH H10 H10 H 0 1 N N N -15.829 28.032 -15.054 1.856 -1.696 1.143 H10 DJH 46 DJH H11 H11 H 0 1 N N N -14.647 28.941 -16.056 0.543 -0.511 1.346 H11 DJH 47 DJH H12 H12 H 0 1 N N N -14.912 31.737 -15.908 1.796 -3.303 -0.803 H12 DJH 48 DJH H13 H13 H 0 1 N N N -16.217 32.298 -14.808 0.440 -3.237 -1.954 H13 DJH 49 DJH H14 H14 H 0 1 N N N -20.399 28.998 -14.542 -3.997 -1.563 -1.097 H14 DJH 50 DJH H15 H15 H 0 1 N N N -19.542 29.218 -12.979 -3.070 -0.406 -2.083 H15 DJH 51 DJH H16 H16 H 0 1 N N N -22.282 29.995 -13.433 -5.290 0.802 -1.146 H16 DJH 52 DJH H17 H17 H 0 1 N N N -21.944 32.954 -13.612 -4.337 2.851 0.548 H17 DJH 53 DJH H18 H18 H 0 1 N N N -23.481 32.072 -13.905 -5.264 1.695 1.533 H18 DJH 54 DJH H19 H19 H 0 1 N N N -20.439 29.717 -16.684 -3.948 -2.953 0.721 H19 DJH 55 DJH H20 H20 H 0 1 N N N -19.825 29.954 -19.100 -3.391 -4.801 2.239 H20 DJH 56 DJH H21 H21 H 0 1 N N N -17.502 30.334 -19.764 -1.039 -5.391 2.664 H21 DJH 57 DJH H22 H22 H 0 1 N N N -15.161 31.676 -18.322 1.499 -4.968 0.905 H22 DJH 58 DJH H23 H23 H 0 1 N N N -14.586 30.131 -17.607 1.792 -3.332 1.543 H23 DJH 59 DJH H24 H24 H 0 1 N N N -15.218 30.163 -19.288 1.271 -4.634 2.639 H24 DJH 60 # 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 DJH C34 C33 DOUB Y N 1 DJH C34 C35 SING Y N 2 DJH C33 C32 SING Y N 3 DJH C36 C35 SING N N 4 DJH C35 C18 DOUB Y N 5 DJH C32 C19 DOUB Y N 6 DJH C18 C19 SING Y N 7 DJH C18 C15 SING N N 8 DJH C7 N6 DOUB Y N 9 DJH C7 C8 SING Y N 10 DJH C19 N20 SING N N 11 DJH N6 N5 SING Y N 12 DJH C8 C9 DOUB Y N 13 DJH C8 C4 SING Y N 14 DJH C9 C1 SING Y N 15 DJH C15 C14 SING N N 16 DJH C15 C16 SING N N 17 DJH C15 C21 SING N N 18 DJH C14 C13 SING N N 19 DJH C16 C17 SING N N 20 DJH N5 C4 SING Y N 21 DJH N20 C21 SING N N 22 DJH N20 C23 SING N N 23 DJH C4 C3 DOUB Y N 24 DJH C1 C10 SING N N 25 DJH C1 C2 DOUB Y N 26 DJH C10 O11 DOUB N N 27 DJH C10 N12 SING N N 28 DJH C21 O22 DOUB N N 29 DJH N12 C13 SING N N 30 DJH N12 C17 SING N N 31 DJH C23 C24 SING N N 32 DJH O25 C24 DOUB N N 33 DJH C24 N26 SING N N 34 DJH C3 C2 SING Y N 35 DJH N26 C27 SING N N 36 DJH C27 C28 SING N N 37 DJH C28 F29 SING N N 38 DJH C28 F30 SING N N 39 DJH C28 F31 SING N N 40 DJH C7 H1 SING N N 41 DJH C13 H2 SING N N 42 DJH C13 H3 SING N N 43 DJH C17 H4 SING N N 44 DJH C17 H5 SING N N 45 DJH C2 H6 SING N N 46 DJH C3 H7 SING N N 47 DJH N5 H8 SING N N 48 DJH C9 H9 SING N N 49 DJH C14 H10 SING N N 50 DJH C14 H11 SING N N 51 DJH C16 H12 SING N N 52 DJH C16 H13 SING N N 53 DJH C23 H14 SING N N 54 DJH C23 H15 SING N N 55 DJH N26 H16 SING N N 56 DJH C27 H17 SING N N 57 DJH C27 H18 SING N N 58 DJH C32 H19 SING N N 59 DJH C33 H20 SING N N 60 DJH C34 H21 SING N N 61 DJH C36 H22 SING N N 62 DJH C36 H23 SING N N 63 DJH C36 H24 SING N N 64 # 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 DJH InChI InChI 1.03 "InChI=1S/C25H24F3N5O3/c1-15-3-2-4-19-21(15)24(23(36)33(19)13-20(34)29-14-25(26,27)28)7-9-32(10-8-24)22(35)16-5-6-18-17(11-16)12-30-31-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,29,34)(H,30,31)" DJH InChIKey InChI 1.03 OQTWZMQWXKMALD-UHFFFAOYSA-N DJH SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12" DJH SMILES CACTVS 3.385 "Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12" DJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc2c1C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)NCC(F)(F)F" DJH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc2c1C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)NCC(F)(F)F" # 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 DJH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]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 DJH "Create component" 2018-01-19 EBI DJH "Initial release" 2018-11-28 RCSB #