data_4SZ # _chem_comp.id 4SZ _chem_comp.name ;tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2016-03-25 _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 396.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SZ _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 4ZW7 _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 4SZ CAA C1 C 0 1 N N N 93.230 117.397 128.086 7.007 -0.618 0.200 CAA 4SZ 1 4SZ CBB C2 C 0 1 N N N 91.868 117.991 127.666 6.160 -1.834 -0.179 CBB 4SZ 2 4SZ CAB C3 C 0 1 N N N 90.983 116.890 127.068 6.159 -2.001 -1.700 CAB 4SZ 3 4SZ CAC C4 C 0 1 N N N 92.068 119.092 126.606 6.747 -3.089 0.471 CAC 4SZ 4 4SZ OAR O1 O 0 1 N N N 91.156 118.468 128.831 4.798 -1.640 0.287 OAR 4SZ 5 4SZ CAS C5 C 0 1 N N N 91.593 119.541 129.571 4.134 -0.572 -0.194 CAS 4SZ 6 4SZ OAD O2 O 0 1 N N N 92.717 120.016 129.436 4.677 0.177 -0.981 OAD 4SZ 7 4SZ N N1 N 0 1 N N N 90.764 120.077 130.485 2.867 -0.334 0.199 N 4SZ 8 4SZ CA C6 C 0 1 N N S 89.393 119.593 130.697 2.144 0.828 -0.324 CA 4SZ 9 4SZ C C7 C 0 1 N N N 88.505 120.123 129.572 2.476 2.041 0.506 C 4SZ 10 4SZ O O3 O 0 1 N N N 87.529 119.484 129.196 3.241 1.945 1.442 O 4SZ 11 4SZ NAP N2 N 0 1 N N N 88.933 121.278 129.044 1.923 3.233 0.207 NAP 4SZ 12 4SZ OAF O4 O 0 1 N N N 88.174 121.903 127.986 2.234 4.373 0.987 OAF 4SZ 13 4SZ CAY C8 C 0 1 Y N N 88.985 120.019 131.961 0.661 0.567 -0.262 CAY 4SZ 14 4SZ CAM C9 C 0 1 Y N N 88.828 119.039 132.931 0.120 -0.073 0.839 CAM 4SZ 15 4SZ CAK C10 C 0 1 Y N N 88.457 119.374 134.224 -1.238 -0.315 0.901 CAK 4SZ 16 4SZ CAL C11 C 0 1 Y N N 88.797 121.370 132.285 -0.154 0.972 -1.303 CAL 4SZ 17 4SZ CAJ C12 C 0 1 Y N N 88.428 121.714 133.595 -1.513 0.736 -1.250 CAJ 4SZ 18 4SZ CAW C13 C 0 1 Y N N 88.235 120.706 134.550 -2.063 0.087 -0.147 CAW 4SZ 19 4SZ CAX C14 C 0 1 Y N N 87.934 120.982 135.882 -3.523 -0.171 -0.086 CAX 4SZ 20 4SZ CAN C15 C 0 1 Y N N 88.857 121.785 136.572 -4.073 -0.811 1.023 CAN 4SZ 21 4SZ CAU C16 C 0 1 Y N N 88.664 122.075 137.919 -5.434 -1.049 1.077 CAU 4SZ 22 4SZ FAG F1 F 0 1 N N N 89.563 122.868 138.627 -5.968 -1.668 2.152 FAG 4SZ 23 4SZ CAZ C17 C 0 1 Y N N 87.557 121.564 138.574 -6.251 -0.652 0.029 CAZ 4SZ 24 4SZ FAI F2 F 0 1 N N N 87.345 121.855 139.879 -7.580 -0.886 0.085 FAI 4SZ 25 4SZ CAV C18 C 0 1 Y N N 86.650 120.760 137.900 -5.706 -0.015 -1.076 CAV 4SZ 26 4SZ FAH F3 F 0 1 N N N 85.631 120.304 138.563 -6.506 0.369 -2.095 FAH 4SZ 27 4SZ CAO C19 C 0 1 Y N N 86.834 120.451 136.550 -4.348 0.231 -1.134 CAO 4SZ 28 4SZ H1 H1 H 0 1 N N N 93.072 116.614 128.842 7.008 -0.500 1.283 H1 4SZ 29 4SZ H2 H2 H 0 1 N N N 93.727 116.962 127.206 8.029 -0.764 -0.150 H2 4SZ 30 4SZ H3 H3 H 0 1 N N N 93.862 118.192 128.509 6.588 0.275 -0.264 H3 4SZ 31 4SZ H4 H4 H 0 1 N N N 90.831 116.096 127.814 7.181 -2.147 -2.050 H4 4SZ 32 4SZ H5 H5 H 0 1 N N N 90.010 117.316 126.783 5.555 -2.868 -1.970 H5 4SZ 33 4SZ H6 H6 H 0 1 N N N 91.473 116.468 126.178 5.740 -1.108 -2.164 H6 4SZ 34 4SZ H7 H7 H 0 1 N N N 92.702 119.890 127.020 6.748 -2.970 1.554 H7 4SZ 35 4SZ H8 H8 H 0 1 N N N 92.554 118.662 125.718 6.144 -3.955 0.201 H8 4SZ 36 4SZ H9 H9 H 0 1 N N N 91.091 119.510 126.323 7.769 -3.234 0.121 H9 4SZ 37 4SZ H10 H10 H 0 1 N N N 91.095 120.837 131.044 2.433 -0.932 0.828 H10 4SZ 38 4SZ H11 H11 H 0 1 N N N 89.390 118.494 130.650 2.439 1.003 -1.359 H11 4SZ 39 4SZ H12 H12 H 0 1 N N N 89.773 121.704 129.380 1.311 3.310 -0.541 H12 4SZ 40 4SZ H13 H13 H 0 1 N N N 87.425 121.361 127.770 1.790 5.182 0.697 H13 4SZ 41 4SZ H14 H14 H 0 1 N N N 88.997 118.003 132.676 0.761 -0.384 1.651 H14 4SZ 42 4SZ H15 H15 H 0 1 N N N 88.341 118.605 134.973 -1.659 -0.815 1.761 H15 4SZ 43 4SZ H16 H16 H 0 1 N N N 88.934 122.136 131.536 0.273 1.475 -2.158 H16 4SZ 44 4SZ H17 H17 H 0 1 N N N 88.293 122.751 133.866 -2.149 1.054 -2.063 H17 4SZ 45 4SZ H18 H18 H 0 1 N N N 89.720 122.179 136.055 -3.438 -1.120 1.839 H18 4SZ 46 4SZ H19 H19 H 0 1 N N N 86.134 119.811 136.033 -3.925 0.731 -1.993 H19 4SZ 47 # 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 4SZ CAC CBB SING N N 1 4SZ CAB CBB SING N N 2 4SZ CBB CAA SING N N 3 4SZ CBB OAR SING N N 4 4SZ OAF NAP SING N N 5 4SZ OAR CAS SING N N 6 4SZ NAP C SING N N 7 4SZ O C DOUB N N 8 4SZ OAD CAS DOUB N N 9 4SZ CAS N SING N N 10 4SZ C CA SING N N 11 4SZ N CA SING N N 12 4SZ CA CAY SING N N 13 4SZ CAY CAL DOUB Y N 14 4SZ CAY CAM SING Y N 15 4SZ CAL CAJ SING Y N 16 4SZ CAM CAK DOUB Y N 17 4SZ CAJ CAW DOUB Y N 18 4SZ CAK CAW SING Y N 19 4SZ CAW CAX SING N N 20 4SZ CAX CAO DOUB Y N 21 4SZ CAX CAN SING Y N 22 4SZ CAO CAV SING Y N 23 4SZ CAN CAU DOUB Y N 24 4SZ CAV FAH SING N N 25 4SZ CAV CAZ DOUB Y N 26 4SZ CAU CAZ SING Y N 27 4SZ CAU FAG SING N N 28 4SZ CAZ FAI SING N N 29 4SZ CAA H1 SING N N 30 4SZ CAA H2 SING N N 31 4SZ CAA H3 SING N N 32 4SZ CAB H4 SING N N 33 4SZ CAB H5 SING N N 34 4SZ CAB H6 SING N N 35 4SZ CAC H7 SING N N 36 4SZ CAC H8 SING N N 37 4SZ CAC H9 SING N N 38 4SZ N H10 SING N N 39 4SZ CA H11 SING N N 40 4SZ NAP H12 SING N N 41 4SZ OAF H13 SING N N 42 4SZ CAM H14 SING N N 43 4SZ CAK H15 SING N N 44 4SZ CAL H16 SING N N 45 4SZ CAJ H17 SING N N 46 4SZ CAN H18 SING N N 47 4SZ CAO H19 SING N N 48 # 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 4SZ SMILES ACDLabs 12.01 "CC(OC(NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)=O)(C)C" 4SZ InChI InChI 1.03 "InChI=1S/C19H19F3N2O4/c1-19(2,3)28-18(26)23-16(17(25)24-27)11-6-4-10(5-7-11)12-8-13(20)15(22)14(21)9-12/h4-9,16,27H,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1" 4SZ InChIKey InChI 1.03 UMEUTLPAUYVXPR-INIZCTEOSA-N 4SZ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2" 4SZ SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2" 4SZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO" 4SZ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO" # 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 4SZ "SYSTEMATIC NAME" ACDLabs 12.01 ;tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate ; 4SZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(1S)-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4SZ "Create component" 2015-05-21 RCSB 4SZ "Initial release" 2016-03-30 RCSB #