data_TNJ # _chem_comp.id TNJ _chem_comp.name "7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-25 _chem_comp.pdbx_modified_date 2020-07-10 _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 360.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TNJ _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 6WAA _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 TNJ C1 C1 C 0 1 Y N N -37.421 -27.782 -155.049 -0.272 -0.820 -0.217 C1 TNJ 1 TNJ C2 C2 C 0 1 Y N N -37.199 -28.394 -156.283 -1.337 0.062 -0.122 C2 TNJ 2 TNJ C3 C3 C 0 1 Y N N -36.571 -29.663 -156.327 -1.112 1.425 0.089 C3 TNJ 3 TNJ C11 C4 C 0 1 N N N -35.672 -25.735 -151.732 2.792 -3.619 0.323 C11 TNJ 4 TNJ C12 C5 C 0 1 N N N -35.615 -25.657 -153.236 1.340 -3.454 0.775 C12 TNJ 5 TNJ C13 C6 C 0 1 Y N N -37.005 -28.445 -153.857 1.028 -0.346 -0.096 C13 TNJ 6 TNJ C14 C7 C 0 1 N N N -38.206 -28.441 -158.583 -3.340 0.223 -1.384 C14 TNJ 7 TNJ C15 C8 C 0 1 N N R -38.199 -27.453 -159.734 -4.842 0.040 -1.074 C15 TNJ 8 TNJ C16 C9 C 0 1 N N N -38.821 -26.099 -159.441 -5.296 -1.287 -0.464 C16 TNJ 9 TNJ C17 C10 C 0 1 N N S -37.312 -26.272 -159.337 -4.917 -0.127 0.458 C17 TNJ 10 TNJ C18 C11 C 0 1 N N N -36.768 -26.555 -157.934 -3.455 -0.031 0.944 C18 TNJ 11 TNJ N N1 N 0 1 N N N -33.966 -31.825 -152.679 2.924 3.677 -0.835 N TNJ 12 TNJ C C12 C 0 1 N N N -38.539 -26.794 -155.011 -0.524 -2.288 -0.444 C TNJ 13 TNJ O O1 O 0 1 N N N -37.167 -27.951 -150.360 4.292 -1.535 -0.145 O TNJ 14 TNJ C10 C13 C 0 1 N N N -36.817 -26.301 -152.556 1.873 -2.634 -0.402 C10 TNJ 15 TNJ C4 C14 C 0 1 Y N N -36.180 -30.307 -155.169 0.160 1.907 0.204 C4 TNJ 16 TNJ C5 C15 C 0 1 Y N N -36.392 -29.714 -153.922 1.248 1.029 0.117 C5 TNJ 17 TNJ C6 C16 C 0 1 N N N -35.999 -30.405 -152.706 2.622 1.517 0.236 C6 TNJ 18 TNJ C7 C17 C 0 1 N N N -35.397 -31.784 -152.865 2.902 2.981 0.458 C7 TNJ 19 TNJ C8 C18 C 0 1 N N N -36.210 -29.792 -151.523 3.639 0.621 0.143 C8 TNJ 20 TNJ C9 C19 C 0 1 N N N -36.799 -28.442 -151.417 3.364 -0.748 -0.064 C9 TNJ 21 TNJ F F1 F 0 1 N N N -36.342 -30.262 -157.491 -2.161 2.272 0.178 F TNJ 22 TNJ F1 F2 F 0 1 N N N -35.935 -30.315 -150.344 4.918 1.043 0.249 F1 TNJ 23 TNJ N1 N2 N 0 1 N N N -36.956 -27.751 -152.625 2.105 -1.204 -0.181 N1 TNJ 24 TNJ N2 N3 N 0 1 N N N -37.650 -27.653 -157.436 -2.641 -0.414 -0.238 N2 TNJ 25 TNJ N3 N4 N 0 1 N N N -36.493 -25.599 -160.288 -5.958 0.532 1.258 N3 TNJ 26 TNJ H1 H1 H 0 1 N N N -34.996 -26.415 -151.192 3.570 -3.204 0.964 H1 TNJ 27 TNJ H2 H2 H 0 1 N N N -35.822 -24.820 -151.140 3.055 -4.539 -0.199 H2 TNJ 28 TNJ H3 H3 H 0 1 N N N -34.899 -26.280 -153.792 0.648 -4.265 0.551 H3 TNJ 29 TNJ H4 H4 H 0 1 N N N -35.724 -24.686 -153.740 1.162 -2.930 1.714 H4 TNJ 30 TNJ H5 H5 H 0 1 N N N -39.229 -28.783 -158.365 -3.081 -0.281 -2.315 H5 TNJ 31 TNJ H6 H6 H 0 1 N N N -37.569 -29.310 -158.808 -3.088 1.281 -1.442 H6 TNJ 32 TNJ H7 H7 H 0 1 N N N -38.170 -27.825 -160.769 -5.558 0.654 -1.621 H7 TNJ 33 TNJ H8 H8 H 0 1 N N N -39.250 -25.503 -160.260 -6.353 -1.541 -0.544 H8 TNJ 34 TNJ H9 H9 H 0 1 N N N -39.421 -25.956 -158.530 -4.606 -2.129 -0.522 H9 TNJ 35 TNJ H10 H10 H 0 1 N N N -35.719 -26.882 -157.977 -3.223 0.988 1.252 H10 TNJ 36 TNJ H11 H11 H 0 1 N N N -36.848 -25.664 -157.294 -3.282 -0.726 1.766 H11 TNJ 37 TNJ H12 H12 H 0 1 N N N -33.641 -32.763 -152.799 2.061 3.532 -1.338 H12 TNJ 38 TNJ H13 H13 H 0 1 N N N -33.525 -31.231 -153.352 3.110 4.661 -0.714 H13 TNJ 39 TNJ H15 H15 H 0 1 N N N -39.498 -27.328 -154.943 -0.416 -2.825 0.498 H15 TNJ 40 TNJ H16 H16 H 0 1 N N N -38.421 -26.140 -154.135 -1.534 -2.428 -0.829 H16 TNJ 41 TNJ H17 H17 H 0 1 N N N -38.522 -26.186 -155.927 0.197 -2.673 -1.166 H17 TNJ 42 TNJ H18 H18 H 0 1 N N N -37.744 -25.709 -152.560 1.531 -2.906 -1.401 H18 TNJ 43 TNJ H19 H19 H 0 1 N N N -35.707 -31.276 -155.228 0.327 2.962 0.367 H19 TNJ 44 TNJ H20 H20 H 0 1 N N N -35.861 -32.452 -152.124 3.869 3.095 0.948 H20 TNJ 45 TNJ H21 H21 H 0 1 N N N -35.625 -32.146 -153.878 2.123 3.409 1.088 H21 TNJ 46 TNJ H22 H22 H 0 1 N N N -35.993 -24.861 -159.835 -5.855 0.312 2.237 H22 TNJ 47 TNJ H23 H23 H 0 1 N N N -35.843 -26.247 -160.685 -5.952 1.530 1.108 H23 TNJ 48 # # 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 TNJ N3 C17 SING N N 1 TNJ C15 C16 SING N N 2 TNJ C15 C17 SING N N 3 TNJ C15 C14 SING N N 4 TNJ C16 C17 SING N N 5 TNJ C17 C18 SING N N 6 TNJ C14 N2 SING N N 7 TNJ C18 N2 SING N N 8 TNJ F C3 SING N N 9 TNJ N2 C2 SING N N 10 TNJ C3 C2 DOUB Y N 11 TNJ C3 C4 SING Y N 12 TNJ C2 C1 SING Y N 13 TNJ C4 C5 DOUB Y N 14 TNJ C1 C SING N N 15 TNJ C1 C13 DOUB Y N 16 TNJ C5 C13 SING Y N 17 TNJ C5 C6 SING N N 18 TNJ C13 N1 SING N N 19 TNJ C12 C10 SING N N 20 TNJ C12 C11 SING N N 21 TNJ C7 C6 SING N N 22 TNJ C7 N SING N N 23 TNJ C6 C8 DOUB N N 24 TNJ N1 C10 SING N N 25 TNJ N1 C9 SING N N 26 TNJ C10 C11 SING N N 27 TNJ C8 C9 SING N N 28 TNJ C8 F1 SING N N 29 TNJ C9 O DOUB N N 30 TNJ C11 H1 SING N N 31 TNJ C11 H2 SING N N 32 TNJ C12 H3 SING N N 33 TNJ C12 H4 SING N N 34 TNJ C14 H5 SING N N 35 TNJ C14 H6 SING N N 36 TNJ C15 H7 SING N N 37 TNJ C16 H8 SING N N 38 TNJ C16 H9 SING N N 39 TNJ C18 H10 SING N N 40 TNJ C18 H11 SING N N 41 TNJ N H12 SING N N 42 TNJ N H13 SING N N 43 TNJ C H15 SING N N 44 TNJ C H16 SING N N 45 TNJ C H17 SING N N 46 TNJ C10 H18 SING N N 47 TNJ C4 H19 SING N N 48 TNJ C7 H20 SING N N 49 TNJ C7 H21 SING N N 50 TNJ N3 H22 SING N N 51 TNJ N3 H23 SING N N 52 # # 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 TNJ SMILES ACDLabs 12.01 "c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F" TNJ InChI InChI 1.03 "InChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3/t10-,19-/m1/s1" TNJ InChIKey InChI 1.03 LZLLPIGCIXMSRM-GIGQVBGESA-N TNJ SMILES_CANONICAL CACTVS 3.385 "Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN" TNJ SMILES CACTVS 3.385 "Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN" TNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN" TNJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2c(cc(c1N3CC4CC4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN" # # 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 TNJ "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one" TNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(aminomethyl)-7-[(1~{S},5~{R})-1-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-3,6-bis(fluoranyl)-8-methyl-quinolin-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 TNJ "Create component" 2020-03-25 RCSB TNJ "Initial release" 2020-07-15 RCSB ##