data_73T # _chem_comp.id 73T _chem_comp.name "6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H30 F2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 572.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73T _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 5T18 _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 73T C13 C1 C 0 1 N N N 6.447 -14.366 -4.450 -1.827 -1.463 -0.933 C13 73T 1 73T C18 C2 C 0 1 Y N N 6.992 -12.199 -1.947 -0.477 1.430 -1.350 C18 73T 2 73T C15 C3 C 0 1 N N N 1.209 -12.752 -1.418 -5.081 3.247 1.578 C15 73T 3 73T C19 C4 C 0 1 Y N N 7.753 -13.152 -1.262 -0.521 1.347 -2.742 C19 73T 4 73T C20 C5 C 0 1 Y N N 9.172 -13.085 -1.343 0.588 0.919 -3.443 C20 73T 5 73T C21 C6 C 0 1 Y N N 9.789 -12.089 -2.037 1.744 0.571 -2.771 C21 73T 6 73T C22 C7 C 0 1 Y N N 8.994 -11.133 -2.704 1.798 0.651 -1.385 C22 73T 7 73T C23 C8 C 0 1 Y N N 7.586 -11.183 -2.664 0.691 1.086 -0.672 C23 73T 8 73T C11 C9 C 0 1 N N S 5.258 -16.272 -5.608 -3.242 -3.204 0.172 C11 73T 9 73T C12 C10 C 0 1 N N N 6.166 -15.055 -5.766 -2.574 -2.787 -1.141 C12 73T 10 73T C34 C11 C 0 1 Y N N 10.772 -9.346 -6.847 4.653 -2.604 0.864 C34 73T 11 73T C33 C12 C 0 1 Y N N 11.392 -8.305 -7.534 5.836 -2.874 1.520 C33 73T 12 73T C1 C13 C 0 1 Y N N 3.374 -13.332 -2.505 -3.750 1.399 0.561 C1 73T 13 73T C2 C14 C 0 1 Y N N 4.808 -13.224 -2.732 -2.624 0.958 -0.155 C2 73T 14 73T C3 C15 C 0 1 Y N N 5.521 -12.364 -1.908 -1.666 1.889 -0.596 C3 73T 15 73T C4 C16 C 0 1 Y N N 4.784 -11.628 -0.950 -1.838 3.243 -0.320 C4 73T 16 73T C5 C17 C 0 1 Y N N 3.420 -11.706 -0.755 -2.945 3.678 0.384 C5 73T 17 73T C6 C18 C 0 1 Y N N 2.672 -12.603 -1.548 -3.905 2.770 0.829 C6 73T 18 73T N7 N1 N 0 1 Y N N 2.876 -14.267 -3.402 -4.506 0.291 0.860 N7 73T 19 73T C8 C19 C 0 1 Y N N 3.979 -14.741 -4.149 -3.904 -0.831 0.365 C8 73T 20 73T C9 C20 C 0 1 Y N N 5.150 -14.097 -3.763 -2.761 -0.489 -0.261 C9 73T 21 73T C10 C21 C 0 1 N N N 3.869 -15.788 -5.182 -4.405 -2.253 0.479 C10 73T 22 73T C14 C22 C 0 1 N N N 5.236 -17.184 -6.851 -3.773 -4.633 0.043 C14 73T 23 73T O16 O1 O 0 1 N N N 0.655 -13.762 -1.916 -5.919 2.455 1.965 O16 73T 24 73T N17 N2 N 0 1 N N N 0.473 -11.943 -0.666 -5.229 4.562 1.835 N17 73T 25 73T O24 O2 O 0 1 N N N 6.565 -17.766 -6.964 -2.678 -5.534 -0.128 O24 73T 26 73T N25 N3 N 0 1 N N N 9.676 -10.095 -3.430 2.975 0.303 -0.707 N25 73T 27 73T C26 C23 C 0 1 N N N 10.094 -8.990 -2.671 3.904 1.244 -0.477 C26 73T 28 73T N27 N4 N 0 1 N N N 10.808 -7.979 -3.380 5.056 0.987 0.165 N27 73T 29 73T C28 C24 C 0 1 Y N N 10.964 -8.033 -4.758 5.339 -0.291 0.627 C28 73T 30 73T C29 C25 C 0 1 Y N N 10.552 -9.200 -5.476 4.397 -1.312 0.411 C29 73T 31 73T C30 C26 C 0 1 N N N 9.885 -10.302 -4.775 3.151 -0.972 -0.299 C30 73T 32 73T C31 C27 C 0 1 Y N N 11.588 -6.999 -5.527 6.527 -0.582 1.284 C31 73T 33 73T C32 C28 C 0 1 Y N N 11.799 -7.168 -6.886 6.768 -1.869 1.728 C32 73T 34 73T F35 F1 F 0 1 N N N 11.923 -5.852 -4.985 7.444 0.389 1.488 F35 73T 35 73T O36 O3 O 0 1 N N N 9.903 -8.890 -1.487 3.695 2.376 -0.867 O36 73T 36 73T O37 O4 O 0 1 N N N 9.532 -11.353 -5.296 2.304 -1.818 -0.511 O37 73T 37 73T F38 F2 F 0 1 N N N 5.433 -10.734 -0.154 -0.917 4.137 -0.743 F38 73T 38 73T C39 C29 C 0 1 N N N 4.262 -18.341 -6.682 -4.549 -5.005 1.308 C39 73T 39 73T C40 C30 C 0 1 N N N 4.935 -16.419 -8.131 -4.702 -4.724 -1.170 C40 73T 40 73T C41 C31 C 0 1 N N N 6.753 -10.132 -3.353 0.747 1.173 0.831 C41 73T 41 73T C42 C32 C 0 1 N N N 11.452 -6.937 -2.572 6.024 2.066 0.379 C42 73T 42 73T H50 H1 H 0 1 N N N 7.072 -15.015 -3.819 -0.955 -1.630 -0.301 H50 73T 43 73T H51 H2 H 0 1 N N N 6.972 -13.417 -4.634 -1.511 -1.062 -1.896 H51 73T 44 73T H54 H3 H 0 1 N N N 7.272 -13.925 -0.682 -1.423 1.617 -3.271 H54 73T 45 73T H55 H4 H 0 1 N N N 9.769 -13.836 -0.846 0.552 0.855 -4.521 H55 73T 46 73T H56 H5 H 0 1 N N N 10.867 -12.032 -2.076 2.609 0.236 -3.325 H56 73T 47 73T H47 H6 H 0 1 N N N 5.660 -16.871 -4.778 -2.513 -3.159 0.981 H47 73T 48 73T H49 H7 H 0 1 N N N 7.121 -15.382 -6.204 -3.334 -2.658 -1.911 H49 73T 49 73T H48 H8 H 0 1 N N N 5.679 -14.337 -6.443 -1.868 -3.557 -1.451 H48 73T 50 73T H60 H9 H 0 1 N N N 10.469 -10.245 -7.363 3.931 -3.391 0.700 H60 73T 51 73T H59 H10 H 0 1 N N N 11.555 -8.396 -8.598 6.038 -3.874 1.872 H59 73T 52 73T H43 H11 H 0 1 N N N 2.934 -11.093 -0.010 -3.067 4.731 0.592 H43 73T 53 73T H44 H12 H 0 1 N N N 1.922 -14.550 -3.501 -5.343 0.304 1.350 H44 73T 54 73T H46 H13 H 0 1 N N N 3.344 -15.378 -6.058 -5.210 -2.416 -0.236 H46 73T 55 73T H45 H14 H 0 1 N N N 3.299 -16.637 -4.777 -4.767 -2.433 1.491 H45 73T 56 73T H53 H15 H 0 1 N N N -0.494 -12.147 -0.511 -4.561 5.194 1.526 H53 73T 57 73T H52 H16 H 0 1 N N N 0.885 -11.130 -0.255 -6.003 4.876 2.328 H52 73T 58 73T H57 H17 H 0 1 N N N 6.769 -18.248 -6.171 -2.141 -5.357 -0.912 H57 73T 59 73T H58 H18 H 0 1 N N N 12.294 -6.388 -7.446 7.690 -2.093 2.243 H58 73T 60 73T H61 H19 H 0 1 N N N 4.493 -18.883 -5.753 -5.384 -4.317 1.438 H61 73T 61 73T H62 H20 H 0 1 N N N 3.235 -17.951 -6.633 -4.927 -6.023 1.216 H62 73T 62 73T H63 H21 H 0 1 N N N 4.354 -19.025 -7.538 -3.887 -4.940 2.172 H63 73T 63 73T H64 H22 H 0 1 N N N 3.933 -15.971 -8.064 -5.538 -4.036 -1.040 H64 73T 64 73T H65 H23 H 0 1 N N N 5.683 -15.624 -8.268 -4.150 -4.458 -2.071 H65 73T 65 73T H66 H24 H 0 1 N N N 4.972 -17.108 -8.987 -5.080 -5.742 -1.262 H66 73T 66 73T H68 H25 H 0 1 N N N 6.532 -10.454 -4.381 1.096 2.163 1.125 H68 73T 67 73T H69 H26 H 0 1 N N N 5.811 -9.992 -2.803 -0.248 1.002 1.242 H69 73T 68 73T H67 H27 H 0 1 N N N 7.308 -9.182 -3.377 1.432 0.417 1.214 H67 73T 69 73T H70 H28 H 0 1 N N N 11.195 -7.083 -1.512 5.637 2.991 -0.048 H70 73T 70 73T H71 H29 H 0 1 N N N 12.543 -6.998 -2.697 6.188 2.200 1.448 H71 73T 71 73T H72 H30 H 0 1 N N N 11.100 -5.948 -2.901 6.967 1.810 -0.104 H72 73T 72 # # 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 73T C40 C14 SING N N 1 73T C33 C32 DOUB Y N 2 73T C33 C34 SING Y N 3 73T O24 C14 SING N N 4 73T C32 C31 SING Y N 5 73T C14 C39 SING N N 6 73T C14 C11 SING N N 7 73T C34 C29 DOUB Y N 8 73T C12 C11 SING N N 9 73T C12 C13 SING N N 10 73T C11 C10 SING N N 11 73T C31 F35 SING N N 12 73T C31 C28 DOUB Y N 13 73T C29 C30 SING N N 14 73T C29 C28 SING Y N 15 73T O37 C30 DOUB N N 16 73T C10 C8 SING N N 17 73T C30 N25 SING N N 18 73T C28 N27 SING N N 19 73T C13 C9 SING N N 20 73T C8 C9 DOUB Y N 21 73T C8 N7 SING Y N 22 73T C9 C2 SING Y N 23 73T N25 C22 SING N N 24 73T N25 C26 SING N N 25 73T N7 C1 SING Y N 26 73T N27 C26 SING N N 27 73T N27 C42 SING N N 28 73T C41 C23 SING N N 29 73T C2 C1 DOUB Y N 30 73T C2 C3 SING Y N 31 73T C22 C23 DOUB Y N 32 73T C22 C21 SING Y N 33 73T C26 O36 DOUB N N 34 73T C23 C18 SING Y N 35 73T C1 C6 SING Y N 36 73T C21 C20 DOUB Y N 37 73T C18 C3 SING N N 38 73T C18 C19 DOUB Y N 39 73T O16 C15 DOUB N N 40 73T C3 C4 DOUB Y N 41 73T C6 C15 SING N N 42 73T C6 C5 DOUB Y N 43 73T C15 N17 SING N N 44 73T C20 C19 SING Y N 45 73T C4 C5 SING Y N 46 73T C4 F38 SING N N 47 73T C13 H50 SING N N 48 73T C13 H51 SING N N 49 73T C19 H54 SING N N 50 73T C20 H55 SING N N 51 73T C21 H56 SING N N 52 73T C11 H47 SING N N 53 73T C12 H49 SING N N 54 73T C12 H48 SING N N 55 73T C34 H60 SING N N 56 73T C33 H59 SING N N 57 73T C5 H43 SING N N 58 73T N7 H44 SING N N 59 73T C10 H46 SING N N 60 73T C10 H45 SING N N 61 73T N17 H53 SING N N 62 73T N17 H52 SING N N 63 73T O24 H57 SING N N 64 73T C32 H58 SING N N 65 73T C39 H61 SING N N 66 73T C39 H62 SING N N 67 73T C39 H63 SING N N 68 73T C40 H64 SING N N 69 73T C40 H65 SING N N 70 73T C40 H66 SING N N 71 73T C41 H68 SING N N 72 73T C41 H69 SING N N 73 73T C41 H67 SING N N 74 73T C42 H70 SING N N 75 73T C42 H71 SING N N 76 73T C42 H72 SING N N 77 # # 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 73T SMILES ACDLabs 12.01 "C6c5c4c(c(C(N)=O)cc(c4c1cccc(c1C)N3C(=O)N(C)c2c(cccc2F)C3=O)F)nc5CC(C6)C(C)(O)C" 73T InChI InChI 1.03 "InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1" 73T InChIKey InChI 1.03 ZRYMMWAJAFUANM-INIZCTEOSA-N 73T SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[C@H](CCc6c45)C(C)(C)O" 73T SMILES CACTVS 3.385 "CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[CH](CCc6c45)C(C)(C)O" 73T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccc1N2C(=O)c3cccc(c3N(C2=O)C)F)c4c(cc(c5c4c6c([nH]5)C[C@H](CC6)C(C)(C)O)C(=O)N)F" 73T SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(cccc1N2C(=O)c3cccc(c3N(C2=O)C)F)c4c(cc(c5c4c6c([nH]5)CC(CC6)C(C)(C)O)C(=O)N)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 73T "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide" 73T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(7~{S})-3-fluoranyl-4-[3-[8-fluoranyl-1-methyl-2,4-bis(oxidanylidene)quinazolin-3-yl]-2-methyl-phenyl]-7-(2-oxidanylpropan-2-yl)-6,7,8,9-tetrahydro-5~{H}-carbazole-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73T "Create component" 2016-08-19 RCSB 73T "Modify name" 2017-02-23 RCSB 73T "Initial release" 2017-03-08 RCSB 73T "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 73T _pdbx_chem_comp_synonyms.name "(2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##