data_D6Z # _chem_comp.id D6Z _chem_comp.name "2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)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 "C23 H20 Br F3 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-03 _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 565.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6Z _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 6FEX _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 D6Z C4 C1 C 0 1 Y N N -15.446 -8.941 -11.376 2.360 4.125 -1.165 C4 D6Z 1 D6Z C5 C2 C 0 1 Y N N -15.050 -8.643 -12.667 2.791 3.038 -0.433 C5 D6Z 2 D6Z C6 C3 C 0 1 Y N N -15.237 -7.355 -13.141 1.867 2.160 0.129 C6 D6Z 3 D6Z C8 C4 C 0 1 N N N -14.315 -7.610 -15.478 3.365 0.484 1.278 C8 D6Z 4 D6Z C13 C5 C 0 1 N N N -9.967 -8.191 -17.323 6.872 -2.584 -0.260 C13 D6Z 5 D6Z C17 C6 C 0 1 N N N -15.241 -5.531 -14.498 0.885 0.440 1.249 C17 D6Z 6 D6Z C20 C7 C 0 1 N N N -15.178 -3.884 -12.546 -1.046 0.470 -0.325 C20 D6Z 7 D6Z C21 C8 C 0 1 N N N -15.528 -2.580 -13.239 -1.712 -0.693 0.418 C21 D6Z 8 D6Z C24 C9 C 0 1 N N N -17.384 -4.775 -13.478 -1.098 1.858 1.765 C24 D6Z 9 D6Z C26 C10 C 0 1 Y N N -17.027 -0.560 -11.716 -4.418 -1.448 0.845 C26 D6Z 10 D6Z C28 C11 C 0 1 Y N N -16.647 1.577 -10.753 -6.415 -2.514 0.066 C28 D6Z 11 D6Z C12 C12 C 0 1 N N N -10.685 -8.543 -16.067 5.501 -2.035 -0.658 C12 D6Z 12 D6Z C19 C13 C 0 1 N N N -15.895 -5.100 -13.179 -0.215 1.289 0.658 C19 D6Z 13 D6Z C2 C14 C 0 1 Y N N -16.164 -6.680 -11.060 0.083 3.481 -0.797 C2 D6Z 14 D6Z C23 C15 C 0 1 N N N -17.567 -3.440 -14.184 -1.765 0.706 2.525 C23 D6Z 15 D6Z C25 C16 C 0 1 N N N -17.715 -1.475 -12.692 -3.769 -0.445 1.721 C25 D6Z 16 D6Z C27 C17 C 0 1 Y N N -17.277 0.805 -11.708 -5.809 -1.592 0.878 C27 D6Z 17 D6Z C29 C18 C 0 1 Y N N -15.818 0.931 -9.839 -5.615 -3.286 -0.775 C29 D6Z 18 D6Z C3 C19 C 0 1 Y N N -16.002 -7.967 -10.567 1.008 4.352 -1.347 C3 D6Z 19 D6Z C30 C20 C 0 1 Y N N -15.615 -0.452 -9.862 -4.216 -3.093 -0.763 C30 D6Z 20 D6Z C32 C21 C 0 1 Y N N -14.744 -0.759 -8.792 -3.670 -4.035 -1.738 C32 D6Z 21 D6Z C36 C22 C 0 1 Y N N -15.795 -6.357 -12.350 0.510 2.398 -0.061 C36 D6Z 22 D6Z C9 C23 C 0 1 N N N -12.801 -7.540 -15.374 3.843 -0.483 0.226 C9 D6Z 23 D6Z F14 F1 F 0 1 N N N -10.064 -6.917 -17.605 7.783 -1.528 -0.149 F14 D6Z 24 D6Z F15 F2 F 0 1 N N N -8.660 -8.447 -17.243 6.772 -3.245 0.969 F15 D6Z 25 D6Z F16 F3 F 0 1 N N N -10.461 -8.839 -18.385 7.317 -3.482 -1.237 F16 D6Z 26 D6Z N11 N1 N 0 1 N N N -12.124 -8.370 -16.165 5.036 -1.095 0.365 N11 D6Z 27 D6Z N22 N2 N 0 1 N N N -16.985 -2.402 -13.336 -2.463 -0.154 1.561 N22 D6Z 28 D6Z N31 N3 N 0 1 Y N N -16.251 -1.172 -10.807 -3.672 -2.188 0.041 N31 D6Z 29 D6Z N33 N4 N 0 1 Y N N -14.403 0.356 -8.162 -4.665 -4.698 -2.253 N33 D6Z 30 D6Z N34 N5 N 0 1 Y N N -15.059 1.368 -8.793 -5.872 -4.269 -1.691 N34 D6Z 31 D6Z N7 N6 N 0 1 N N N -14.938 -6.855 -14.403 2.052 1.010 0.898 N7 D6Z 32 D6Z O10 O1 O 0 1 N N N -12.256 -6.771 -14.583 3.155 -0.710 -0.746 O10 D6Z 33 D6Z O18 O2 O 0 1 N N N -15.044 -4.823 -15.472 0.743 -0.564 1.914 O18 D6Z 34 D6Z O35 O3 O 0 1 N N N -18.920 -1.381 -12.826 -4.415 0.116 2.584 O35 D6Z 35 D6Z BR1 BR1 BR 0 0 N N N -16.954 -5.399 -9.891 -1.767 3.787 -1.042 BR1 D6Z 36 D6Z H38 H1 H 0 1 N N N -15.320 -9.944 -10.996 3.081 4.804 -1.594 H38 D6Z 37 D6Z H39 H2 H 0 1 N N N -14.603 -9.400 -13.294 3.849 2.867 -0.295 H39 D6Z 38 D6Z H40 H3 H 0 1 N N N -14.631 -7.190 -16.444 3.286 -0.031 2.236 H40 D6Z 39 D6Z H41 H4 H 0 1 N N N -14.633 -8.661 -15.413 4.075 1.307 1.365 H41 D6Z 40 D6Z H45 H5 H 0 1 N N N -14.091 -4.040 -12.615 -0.399 0.077 -1.110 H45 D6Z 41 D6Z H46 H6 H 0 1 N N N -15.472 -3.812 -11.488 -1.813 1.104 -0.770 H46 D6Z 42 D6Z H47 H7 H 0 1 N N N -15.099 -2.586 -14.252 -2.394 -1.214 -0.254 H47 D6Z 43 D6Z H48 H8 H 0 1 N N N -15.102 -1.744 -12.665 -0.948 -1.385 0.773 H48 D6Z 44 D6Z H51 H9 H 0 1 N N N -17.935 -4.748 -12.527 -0.487 2.442 2.453 H51 D6Z 45 D6Z H52 H10 H 0 1 N N N -17.795 -5.570 -14.118 -1.865 2.497 1.327 H52 D6Z 46 D6Z H54 H11 H 0 1 N N N -16.792 2.647 -10.716 -7.488 -2.640 0.077 H54 D6Z 47 D6Z H43 H12 H 0 1 N N N -10.475 -9.596 -15.827 5.579 -1.520 -1.615 H43 D6Z 48 D6Z H44 H13 H 0 1 N N N -10.310 -7.900 -15.257 4.791 -2.858 -0.745 H44 D6Z 49 D6Z H49 H14 H 0 1 N N N -17.055 -3.458 -15.157 -1.005 0.126 3.049 H49 D6Z 50 D6Z H50 H15 H 0 1 N N N -18.638 -3.241 -14.337 -2.481 1.107 3.242 H50 D6Z 51 D6Z H53 H16 H 0 1 N N N -17.946 1.251 -12.429 -6.402 -0.979 1.541 H53 D6Z 52 D6Z H37 H17 H 0 1 N N N -16.308 -8.206 -9.559 0.675 5.207 -1.917 H37 D6Z 53 D6Z H55 H18 H 0 1 N N N -14.408 -1.751 -8.528 -2.626 -4.159 -1.987 H55 D6Z 54 D6Z H42 H19 H 0 1 N N N -12.625 -8.894 -16.853 5.587 -0.913 1.143 H42 D6Z 55 D6Z H56 H20 H 0 1 N N N -14.992 2.328 -8.520 -6.751 -4.614 -1.914 H56 D6Z 56 # 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 D6Z F16 C13 SING N N 1 D6Z F14 C13 SING N N 2 D6Z C13 F15 SING N N 3 D6Z C13 C12 SING N N 4 D6Z N11 C12 SING N N 5 D6Z N11 C9 SING N N 6 D6Z C8 C9 SING N N 7 D6Z C8 N7 SING N N 8 D6Z O18 C17 DOUB N N 9 D6Z C9 O10 DOUB N N 10 D6Z C17 N7 SING N N 11 D6Z C17 C19 SING N N 12 D6Z N7 C6 SING N N 13 D6Z C23 C24 SING N N 14 D6Z C23 N22 SING N N 15 D6Z C24 C19 SING N N 16 D6Z N22 C21 SING N N 17 D6Z N22 C25 SING N N 18 D6Z C21 C20 SING N N 19 D6Z C19 C20 SING N N 20 D6Z C19 C36 SING N N 21 D6Z C6 C5 DOUB Y N 22 D6Z C6 C36 SING Y N 23 D6Z O35 C25 DOUB N N 24 D6Z C25 C26 SING N N 25 D6Z C5 C4 SING Y N 26 D6Z C36 C2 DOUB Y N 27 D6Z C26 C27 DOUB Y N 28 D6Z C26 N31 SING Y N 29 D6Z C27 C28 SING Y N 30 D6Z C4 C3 DOUB Y N 31 D6Z C2 C3 SING Y N 32 D6Z C2 BR1 SING N N 33 D6Z N31 C30 DOUB Y N 34 D6Z C28 C29 DOUB Y N 35 D6Z C30 C29 SING Y N 36 D6Z C30 C32 SING Y N 37 D6Z C29 N34 SING Y N 38 D6Z N34 N33 SING Y N 39 D6Z C32 N33 DOUB Y N 40 D6Z C4 H38 SING N N 41 D6Z C5 H39 SING N N 42 D6Z C8 H40 SING N N 43 D6Z C8 H41 SING N N 44 D6Z C20 H45 SING N N 45 D6Z C20 H46 SING N N 46 D6Z C21 H47 SING N N 47 D6Z C21 H48 SING N N 48 D6Z C24 H51 SING N N 49 D6Z C24 H52 SING N N 50 D6Z C28 H54 SING N N 51 D6Z C12 H43 SING N N 52 D6Z C12 H44 SING N N 53 D6Z C23 H49 SING N N 54 D6Z C23 H50 SING N N 55 D6Z C27 H53 SING N N 56 D6Z C3 H37 SING N N 57 D6Z C32 H55 SING N N 58 D6Z N11 H42 SING N N 59 D6Z N34 H56 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 D6Z InChI InChI 1.03 "InChI=1S/C23H20BrF3N6O3/c24-13-2-1-3-17-19(13)22(21(36)33(17)11-18(34)28-12-23(25,26)27)6-8-32(9-7-22)20(35)15-5-4-14-16(30-15)10-29-31-14/h1-5,10H,6-9,11-12H2,(H,28,34)(H,29,31)" D6Z InChIKey InChI 1.03 UXEXYURPAPXPSR-UHFFFAOYSA-N D6Z SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CNC(=O)CN1C(=O)C2(CCN(CC2)C(=O)c3ccc4[nH]ncc4n3)c5c(Br)cccc15" D6Z SMILES CACTVS 3.385 "FC(F)(F)CNC(=O)CN1C(=O)C2(CCN(CC2)C(=O)c3ccc4[nH]ncc4n3)c5c(Br)cccc15" D6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Br)C3(CCN(CC3)C(=O)c4ccc5c(n4)cn[nH]5)C(=O)N2CC(=O)NCC(F)(F)F" D6Z SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Br)C3(CCN(CC3)C(=O)c4ccc5c(n4)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 D6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)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 D6Z "Create component" 2018-01-03 RCSB D6Z "Initial release" 2018-11-28 RCSB #