data_FZB # _chem_comp.id FZB _chem_comp.name "3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-19 _chem_comp.pdbx_modified_date 2018-09-21 _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 298.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FZB _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 6HDN _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 FZB N1 N1 N 0 1 N N N -28.939 43.524 13.348 -0.347 0.496 -0.181 N1 FZB 1 FZB N3 N2 N 0 1 N N N -26.315 43.669 12.073 2.401 1.121 -0.044 N3 FZB 2 FZB C4 C1 C 0 1 N N R -31.272 42.668 16.242 -4.041 0.997 -0.857 C4 FZB 3 FZB C5 C2 C 0 1 N N N -29.956 43.042 15.551 -2.536 1.300 -0.921 C5 FZB 4 FZB C6 C3 C 0 1 N N S -30.187 43.476 14.106 -1.770 0.155 -0.252 C6 FZB 5 FZB C7 C4 C 0 1 N N N -31.173 42.541 13.405 -2.311 -0.071 1.163 C7 FZB 6 FZB C8 C5 C 0 1 Y N N -28.617 44.449 12.421 0.608 -0.512 -0.120 C8 FZB 7 FZB C10 C6 C 0 1 Y N N -28.125 46.426 10.487 2.443 -2.553 -0.001 C10 FZB 8 FZB C13 C7 C 0 1 N N N -24.824 44.653 10.503 4.696 0.399 0.089 C13 FZB 9 FZB C15 C8 C 0 1 N N N -25.082 43.648 11.514 3.713 1.412 0.027 C15 FZB 10 FZB O O1 O 0 1 N N N -24.280 42.792 11.870 4.062 2.580 0.036 O FZB 11 FZB C14 C9 C 0 1 N N N -23.480 44.662 9.823 6.154 0.771 0.166 C14 FZB 12 FZB C12 C10 C 0 1 N N N -25.808 45.535 10.196 4.331 -0.907 0.080 C12 FZB 13 FZB C16 C11 C 0 1 Y N N -27.347 44.544 11.778 1.968 -0.186 -0.052 C16 FZB 14 FZB C11 C12 C 0 1 Y N N -27.105 45.527 10.810 2.907 -1.230 0.009 C11 FZB 15 FZB C9 C13 C 0 1 Y N N -29.326 46.278 11.150 1.097 -2.778 -0.070 C9 FZB 16 FZB N2 N3 N 0 1 Y N N -29.574 45.338 12.074 0.232 -1.780 -0.126 N2 FZB 17 FZB C1 C14 C 0 1 N N S -32.372 42.202 14.299 -3.832 -0.281 1.087 C1 FZB 18 FZB C3 C15 C 0 1 N N N -32.327 43.771 16.139 -4.251 -0.459 -1.334 C3 FZB 19 FZB C2 C16 C 0 1 N N N -33.080 43.447 14.835 -4.111 -1.308 -0.035 C2 FZB 20 FZB N N4 N 0 1 N N N -31.849 41.527 15.504 -4.427 0.984 0.580 N FZB 21 FZB C C17 C 0 1 N N N -32.862 40.792 16.265 -5.888 0.977 0.733 C FZB 22 FZB H1 H1 H 0 1 N N N -28.885 42.645 12.874 -0.071 1.426 -0.180 H1 FZB 23 FZB H2 H2 H 0 1 N N N -26.500 42.979 12.773 1.752 1.841 -0.085 H2 FZB 24 FZB H3 H3 H 0 1 N N N -31.091 42.409 17.295 -4.629 1.709 -1.435 H3 FZB 25 FZB H4 H4 H 0 1 N N N -29.287 42.169 15.559 -2.225 1.387 -1.963 H4 FZB 26 FZB H5 H5 H 0 1 N N N -29.486 43.870 16.102 -2.329 2.234 -0.400 H5 FZB 27 FZB H6 H6 H 0 1 N N N -30.630 44.483 14.122 -1.895 -0.756 -0.837 H6 FZB 28 FZB H7 H7 H 0 1 N N N -31.538 43.030 12.490 -1.842 -0.954 1.597 H7 FZB 29 FZB H8 H8 H 0 1 N N N -30.652 41.609 13.139 -2.094 0.801 1.780 H8 FZB 30 FZB H9 H9 H 0 1 N N N -27.980 47.203 9.751 3.137 -3.380 0.044 H9 FZB 31 FZB H10 H10 H 0 1 N N N -22.853 43.859 10.238 6.253 1.857 0.162 H10 FZB 32 FZB H11 H11 H 0 1 N N N -23.615 44.502 8.743 6.584 0.370 1.084 H11 FZB 33 FZB H12 H12 H 0 1 N N N -22.990 45.633 9.991 6.681 0.355 -0.693 H12 FZB 34 FZB H13 H13 H 0 1 N N N -25.604 46.286 9.447 5.075 -1.689 0.127 H13 FZB 35 FZB H14 H14 H 0 1 N N N -30.122 46.967 10.908 0.732 -3.794 -0.078 H14 FZB 36 FZB H15 H15 H 0 1 N N N -33.082 41.558 13.759 -4.252 -0.591 2.043 H15 FZB 37 FZB H16 H16 H 0 1 N N N -31.852 44.762 16.080 -5.242 -0.575 -1.773 H16 FZB 38 FZB H17 H17 H 0 1 N N N -33.009 43.742 17.002 -3.483 -0.736 -2.056 H17 FZB 39 FZB H18 H18 H 0 1 N N N -33.001 44.280 14.121 -3.278 -2.005 -0.127 H18 FZB 40 FZB H19 H19 H 0 1 N N N -34.141 43.237 15.038 -5.037 -1.847 0.167 H19 FZB 41 FZB H21 H21 H 0 1 N N N -32.393 40.321 17.142 -6.142 0.869 1.787 H21 FZB 42 FZB H22 H22 H 0 1 N N N -33.646 41.488 16.598 -6.297 1.913 0.354 H22 FZB 43 FZB H23 H23 H 0 1 N N N -33.308 40.015 15.627 -6.308 0.143 0.170 H23 FZB 44 # 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 FZB C14 C13 SING N N 1 FZB C12 C13 DOUB N N 2 FZB C12 C11 SING N N 3 FZB C10 C11 DOUB Y N 4 FZB C10 C9 SING Y N 5 FZB C13 C15 SING N N 6 FZB C11 C16 SING Y N 7 FZB C9 N2 DOUB Y N 8 FZB C15 O DOUB N N 9 FZB C15 N3 SING N N 10 FZB C16 N3 SING N N 11 FZB C16 C8 DOUB Y N 12 FZB N2 C8 SING Y N 13 FZB C8 N1 SING N N 14 FZB N1 C6 SING N N 15 FZB C7 C6 SING N N 16 FZB C7 C1 SING N N 17 FZB C6 C5 SING N N 18 FZB C1 C2 SING N N 19 FZB C1 N SING N N 20 FZB C2 C3 SING N N 21 FZB N C4 SING N N 22 FZB N C SING N N 23 FZB C5 C4 SING N N 24 FZB C3 C4 SING N N 25 FZB N1 H1 SING N N 26 FZB N3 H2 SING N N 27 FZB C4 H3 SING N N 28 FZB C5 H4 SING N N 29 FZB C5 H5 SING N N 30 FZB C6 H6 SING N N 31 FZB C7 H7 SING N N 32 FZB C7 H8 SING N N 33 FZB C10 H9 SING N N 34 FZB C14 H10 SING N N 35 FZB C14 H11 SING N N 36 FZB C14 H12 SING N N 37 FZB C12 H13 SING N N 38 FZB C9 H14 SING N N 39 FZB C1 H15 SING N N 40 FZB C3 H16 SING N N 41 FZB C3 H17 SING N N 42 FZB C2 H18 SING N N 43 FZB C2 H19 SING N N 44 FZB C H21 SING N N 45 FZB C H22 SING N N 46 FZB C H23 SING N N 47 # 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 FZB InChI InChI 1.03 "InChI=1S/C17H22N4O/c1-10-7-11-5-6-18-16(15(11)20-17(10)22)19-12-8-13-3-4-14(9-12)21(13)2/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,22)/t12-,13-,14+" FZB InChIKey InChI 1.03 HBGWEOSHQILMON-ZSOGYDGISA-N FZB SMILES_CANONICAL CACTVS 3.385 "CN1[C@@H]2CC[C@H]1C[C@@H](C2)Nc3nccc4C=C(C)C(=O)Nc34" FZB SMILES CACTVS 3.385 "CN1[CH]2CC[CH]1C[CH](C2)Nc3nccc4C=C(C)C(=O)Nc34" FZB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=Cc2ccnc(c2NC1=O)NC3C[C@H]4CC[C@@H](C3)N4C" FZB SMILES "OpenEye OEToolkits" 2.0.6 "CC1=Cc2ccnc(c2NC1=O)NC3CC4CCC(C3)N4C" # 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 FZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-8-[[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1~{H}-1,7-naphthyridin-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 FZB "Create component" 2018-08-19 EBI FZB "Initial release" 2018-09-26 RCSB #