data_1FW # _chem_comp.id 1FW _chem_comp.name "(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-18 _chem_comp.pdbx_modified_date 2013-03-15 _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 400.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1FW _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 4ISE _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 1FW O26 O26 O 0 1 N N N -8.765 34.708 52.838 1.415 -0.185 1.879 O26 1FW 1 1FW C25 C25 C 0 1 N N N -9.212 35.548 52.021 1.544 -0.502 0.711 C25 1FW 2 1FW C27 C27 C 0 1 Y N N -10.507 35.362 51.326 2.739 -1.219 0.241 C27 1FW 3 1FW C28 C28 C 0 1 Y N N -11.314 34.253 51.520 3.775 -1.568 1.105 C28 1FW 4 1FW C5 C5 C 0 1 Y N N -10.938 36.417 50.379 2.817 -1.553 -1.129 C5 1FW 5 1FW N6 N6 N 0 1 N N N -10.155 37.491 50.182 1.796 -1.202 -1.950 N6 1FW 6 1FW C4 C4 C 0 1 Y N N -12.144 36.284 49.702 3.939 -2.234 -1.605 C4 1FW 7 1FW C3 C3 C 0 1 Y N N -12.923 35.155 49.929 4.952 -2.571 -0.737 C3 1FW 8 1FW C2 C2 C 0 1 Y N N -12.514 34.158 50.821 4.874 -2.241 0.612 C2 1FW 9 1FW F1 F1 F 0 1 N N N -13.286 33.078 51.016 5.881 -2.582 1.445 F1 1FW 10 1FW N8 N8 N 0 1 N N N -8.499 36.722 51.717 0.591 -0.214 -0.206 N8 1FW 11 1FW C7 C7 C 0 1 N N N -8.992 37.633 50.835 0.752 -0.569 -1.508 C7 1FW 12 1FW C9 C9 C 0 1 N N S -7.203 36.987 52.357 -0.624 0.494 0.208 C9 1FW 13 1FW C17 C17 C 0 1 N N N -7.310 37.999 53.459 -1.815 -0.413 0.040 C17 1FW 14 1FW N19 N19 N 0 1 N N N -6.414 37.924 54.448 -3.048 0.028 0.360 N19 1FW 15 1FW C20 C20 C 0 1 Y N N -6.267 38.895 55.357 -4.147 -0.809 0.205 C20 1FW 16 1FW N21 N21 N 0 1 Y N N -5.230 38.992 56.081 -4.097 -2.028 -0.233 N21 1FW 17 1FW C22 C22 C 0 1 Y N N -5.226 40.003 56.862 -5.241 -2.680 -0.317 C22 1FW 18 1FW C23 C23 C 0 1 Y N N -6.311 40.770 56.774 -6.309 -1.979 0.068 C23 1FW 19 1FW S24 S24 S 0 1 Y N N -7.337 40.151 55.634 -5.762 -0.382 0.571 S24 1FW 20 1FW O18 O18 O 0 1 N N N -8.144 38.879 53.347 -1.665 -1.539 -0.384 O18 1FW 21 1FW C10 C10 C 0 1 N N N -6.244 37.549 51.306 -0.806 1.742 -0.658 C10 1FW 22 1FW C11 C11 C 0 1 N N N -6.070 36.632 50.085 0.352 2.710 -0.408 C11 1FW 23 1FW C12 C12 C 0 1 N N N -5.225 37.366 49.051 0.249 3.890 -1.377 C12 1FW 24 1FW C13 C13 C 0 1 N N N -5.042 36.515 47.805 1.407 4.858 -1.127 C13 1FW 25 1FW C14 C14 C 0 1 N N N -4.356 35.199 48.147 1.340 5.373 0.312 C14 1FW 26 1FW C15 C15 C 0 1 N N N -5.136 34.442 49.215 1.443 4.193 1.281 C15 1FW 27 1FW C16 C16 C 0 1 N N N -5.407 35.301 50.447 0.285 3.225 1.031 C16 1FW 28 1FW H1 H1 H 0 1 N N N -11.016 33.472 52.204 3.718 -1.314 2.153 H1 1FW 29 1FW H2 H2 H 0 1 N N N -12.471 37.046 49.010 4.011 -2.495 -2.651 H2 1FW 30 1FW H3 H3 H 0 1 N N N -13.862 35.046 49.407 5.819 -3.098 -1.108 H3 1FW 31 1FW H4 H4 H 0 1 N N N -8.412 38.525 50.649 -0.030 -0.317 -2.209 H4 1FW 32 1FW H5 H5 H 0 1 N N N -6.787 36.051 52.759 -0.535 0.787 1.254 H5 1FW 33 1FW H6 H6 H 0 1 N N N -5.832 37.113 54.511 -3.168 0.929 0.699 H6 1FW 34 1FW H7 H7 H 0 1 N N N -4.411 40.218 57.537 -5.307 -3.699 -0.670 H7 1FW 35 1FW H8 H8 H 0 1 N N N -6.493 41.660 57.358 -7.330 -2.331 0.074 H8 1FW 36 1FW H9 H9 H 0 1 N N N -5.260 37.695 51.775 -0.821 1.456 -1.709 H9 1FW 37 1FW H10 H10 H 0 1 N N N -6.634 38.518 50.961 -1.748 2.228 -0.400 H10 1FW 38 1FW H11 H11 H 0 1 N N N -7.061 36.428 49.654 1.298 2.193 -0.564 H11 1FW 39 1FW H12 H12 H 0 1 N N N -4.239 37.590 49.484 0.297 3.523 -2.402 H12 1FW 40 1FW H13 H13 H 0 1 N N N -5.726 38.306 48.776 -0.697 4.407 -1.220 H13 1FW 41 1FW H14 H14 H 0 1 N N N -4.425 37.066 47.079 2.354 4.340 -1.284 H14 1FW 42 1FW H15 H15 H 0 1 N N N -6.027 36.304 47.364 1.334 5.698 -1.817 H15 1FW 43 1FW H16 H16 H 0 1 N N N -4.292 34.580 47.240 2.165 6.062 0.490 H16 1FW 44 1FW H17 H17 H 0 1 N N N -3.343 35.407 48.521 0.394 5.890 0.469 H17 1FW 45 1FW H18 H18 H 0 1 N N N -6.098 34.119 48.790 2.389 3.676 1.125 H18 1FW 46 1FW H19 H19 H 0 1 N N N -4.555 33.559 49.519 1.395 4.560 2.307 H19 1FW 47 1FW H20 H20 H 0 1 N N N -6.071 34.747 51.127 -0.662 3.743 1.188 H20 1FW 48 1FW H21 H21 H 0 1 N N N -4.452 35.506 50.954 0.358 2.385 1.722 H21 1FW 49 # 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 1FW C13 C14 SING N N 1 1FW C13 C12 SING N N 2 1FW C14 C15 SING N N 3 1FW C12 C11 SING N N 4 1FW C15 C16 SING N N 5 1FW C4 C3 DOUB Y N 6 1FW C4 C5 SING Y N 7 1FW C3 C2 SING Y N 8 1FW C11 C16 SING N N 9 1FW C11 C10 SING N N 10 1FW N6 C5 SING N N 11 1FW N6 C7 DOUB N N 12 1FW C5 C27 DOUB Y N 13 1FW C2 F1 SING N N 14 1FW C2 C28 DOUB Y N 15 1FW C7 N8 SING N N 16 1FW C10 C9 SING N N 17 1FW C27 C28 SING Y N 18 1FW C27 C25 SING N N 19 1FW N8 C25 SING N N 20 1FW N8 C9 SING N N 21 1FW C25 O26 DOUB N N 22 1FW C9 C17 SING N N 23 1FW O18 C17 DOUB N N 24 1FW C17 N19 SING N N 25 1FW N19 C20 SING N N 26 1FW C20 S24 SING Y N 27 1FW C20 N21 DOUB Y N 28 1FW S24 C23 SING Y N 29 1FW N21 C22 SING Y N 30 1FW C23 C22 DOUB Y N 31 1FW C28 H1 SING N N 32 1FW C4 H2 SING N N 33 1FW C3 H3 SING N N 34 1FW C7 H4 SING N N 35 1FW C9 H5 SING N N 36 1FW N19 H6 SING N N 37 1FW C22 H7 SING N N 38 1FW C23 H8 SING N N 39 1FW C10 H9 SING N N 40 1FW C10 H10 SING N N 41 1FW C11 H11 SING N N 42 1FW C12 H12 SING N N 43 1FW C12 H13 SING N N 44 1FW C13 H14 SING N N 45 1FW C13 H15 SING N N 46 1FW C14 H16 SING N N 47 1FW C14 H17 SING N N 48 1FW C15 H18 SING N N 49 1FW C15 H19 SING N N 50 1FW C16 H20 SING N N 51 1FW C16 H21 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 1FW SMILES ACDLabs 12.01 "O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4" 1FW InChI InChI 1.03 "InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1" 1FW InChIKey InChI 1.03 HETBALZVBPDEQB-KRWDZBQOSA-N 1FW SMILES_CANONICAL CACTVS 3.370 "Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1" 1FW SMILES CACTVS 3.370 "Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1" 1FW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4" 1FW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)C(=O)N(C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4" # 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 1FW "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide" 1FW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-cyclohexyl-2-(6-fluoranyl-4-oxidanylidene-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1FW "Create component" 2013-01-18 RCSB 1FW "Initial release" 2013-03-20 RCSB #