data_4TL # _chem_comp.id 4TL _chem_comp.name "N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-22 _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 380.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TL _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 4ZX4 _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 4TL CAA C1 C 0 1 N N N 18.492 117.502 129.737 6.612 2.004 -0.880 CAA 4TL 1 4TL CBA C2 C 0 1 N N N 16.984 117.687 129.576 5.230 2.000 -0.224 CBA 4TL 2 4TL CAB C3 C 0 1 N N N 16.242 116.378 129.826 5.385 2.110 1.294 CAB 4TL 3 4TL CAC C4 C 0 1 N N N 16.761 118.170 128.126 4.417 3.189 -0.741 CAC 4TL 4 4TL CAS C5 C 0 1 N N N 16.463 118.863 130.435 4.516 0.718 -0.565 CAS 4TL 5 4TL OAE O1 O 0 1 N N N 17.256 119.730 130.769 5.059 -0.112 -1.263 OAE 4TL 6 4TL N N1 N 0 1 N N N 15.140 118.899 130.707 3.273 0.493 -0.093 N 4TL 7 4TL CA C6 C 0 1 N N R 14.502 120.142 131.188 2.579 -0.754 -0.424 CA 4TL 8 4TL C C7 C 0 1 N N N 13.513 120.514 130.077 2.987 -1.830 0.549 C 4TL 9 4TL O O2 O 0 1 N N N 12.694 119.688 129.681 3.780 -1.580 1.432 O 4TL 10 4TL NAP N2 N 0 1 N N N 13.787 121.665 129.496 2.471 -3.070 0.438 NAP 4TL 11 4TL OAF O3 O 0 1 N N N 12.976 122.107 128.457 2.855 -4.081 1.352 OAF 4TL 12 4TL CAY C8 C 0 1 Y N N 13.975 120.217 132.477 1.090 -0.538 -0.338 CAY 4TL 13 4TL CAM C9 C 0 1 Y N N 13.689 121.502 132.914 0.255 -1.111 -1.281 CAM 4TL 14 4TL CAK C10 C 0 1 Y N N 13.224 121.718 134.201 -1.109 -0.916 -1.208 CAK 4TL 15 4TL CAL C11 C 0 1 Y N N 13.840 119.129 133.333 0.563 0.228 0.686 CAL 4TL 16 4TL CAJ C12 C 0 1 Y N N 13.361 119.331 134.625 -0.800 0.429 0.769 CAJ 4TL 17 4TL CAV C13 C 0 1 Y N N 13.033 120.617 135.053 -1.645 -0.141 -0.181 CAV 4TL 18 4TL CAW C14 C 0 1 Y N N 12.657 120.875 136.377 -3.111 0.073 -0.097 CAW 4TL 19 4TL CAN C15 C 0 1 Y N N 11.558 120.331 137.033 -3.647 0.848 0.929 CAN 4TL 20 4TL CAT C16 C 0 1 Y N N 11.356 120.692 138.381 -5.012 1.044 1.005 CAT 4TL 21 4TL FAG F1 F 0 1 N N N 10.299 120.194 138.996 -5.532 1.796 2.000 FAG 4TL 22 4TL CAX C17 C 0 1 Y N N 12.250 121.545 139.060 -5.850 0.471 0.060 CAX 4TL 23 4TL FAI F2 F 0 1 N N N 12.110 121.930 140.383 -7.185 0.665 0.136 FAI 4TL 24 4TL CAU C18 C 0 1 Y N N 13.343 122.063 138.415 -5.321 -0.301 -0.964 CAU 4TL 25 4TL FAH F3 F 0 1 N N N 14.185 122.857 139.152 -6.141 -0.858 -1.882 FAH 4TL 26 4TL CAO C19 C 0 1 Y N N 13.543 121.739 137.069 -3.955 -0.497 -1.048 CAO 4TL 27 4TL H1 H1 H 0 1 N N N 18.713 117.156 130.758 7.191 1.157 -0.512 H1 4TL 28 4TL H2 H2 H 0 1 N N N 18.849 116.756 129.012 6.502 1.926 -1.962 H2 4TL 29 4TL H3 H3 H 0 1 N N N 19.000 118.461 129.557 7.129 2.931 -0.634 H3 4TL 30 4TL H4 H4 H 0 1 N N N 16.413 116.051 130.862 5.902 3.038 1.540 H4 4TL 31 4TL H5 H5 H 0 1 N N N 15.165 116.530 129.663 4.400 2.108 1.761 H5 4TL 32 4TL H6 H6 H 0 1 N N N 16.613 115.608 129.133 5.964 1.263 1.662 H6 4TL 33 4TL H7 H7 H 0 1 N N N 15.686 118.321 127.951 4.306 3.111 -1.823 H7 4TL 34 4TL H8 H8 H 0 1 N N N 17.295 119.119 127.970 3.432 3.187 -0.274 H8 4TL 35 4TL H9 H9 H 0 1 N N N 17.144 117.414 127.425 4.934 4.117 -0.495 H9 4TL 36 4TL H10 H10 H 0 1 N N N 14.587 118.076 130.581 2.839 1.156 0.465 H10 4TL 37 4TL H11 H11 H 0 1 N N N 15.287 120.911 131.132 2.844 -1.060 -1.436 H11 4TL 38 4TL H12 H12 H 0 1 N N N 14.567 122.213 129.798 1.837 -3.270 -0.268 H12 4TL 39 4TL H13 H13 H 0 1 N N N 12.329 121.442 128.255 2.432 -4.937 1.193 H13 4TL 40 4TL H14 H14 H 0 1 N N N 13.830 122.339 132.247 0.672 -1.711 -2.076 H14 4TL 41 4TL H15 H15 H 0 1 N N N 13.011 122.719 134.545 -1.760 -1.363 -1.945 H15 4TL 42 4TL H16 H16 H 0 1 N N N 14.104 118.137 132.999 1.219 0.668 1.422 H16 4TL 43 4TL H17 H17 H 0 1 N N N 13.244 118.492 135.295 -1.211 1.026 1.569 H17 4TL 44 4TL H18 H18 H 0 1 N N N 10.883 119.656 136.528 -2.995 1.294 1.666 H18 4TL 45 4TL H19 H19 H 0 1 N N N 14.391 122.156 136.546 -3.544 -1.095 -1.848 H19 4TL 46 # 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 4TL CAC CBA SING N N 1 4TL OAF NAP SING N N 2 4TL NAP C SING N N 3 4TL CBA CAA SING N N 4 4TL CBA CAB SING N N 5 4TL CBA CAS SING N N 6 4TL O C DOUB N N 7 4TL C CA SING N N 8 4TL CAS N SING N N 9 4TL CAS OAE DOUB N N 10 4TL N CA SING N N 11 4TL CA CAY SING N N 12 4TL CAY CAM DOUB Y N 13 4TL CAY CAL SING Y N 14 4TL CAM CAK SING Y N 15 4TL CAL CAJ DOUB Y N 16 4TL CAK CAV DOUB Y N 17 4TL CAJ CAV SING Y N 18 4TL CAV CAW SING N N 19 4TL CAW CAN DOUB Y N 20 4TL CAW CAO SING Y N 21 4TL CAN CAT SING Y N 22 4TL CAO CAU DOUB Y N 23 4TL CAT FAG SING N N 24 4TL CAT CAX DOUB Y N 25 4TL CAU CAX SING Y N 26 4TL CAU FAH SING N N 27 4TL CAX FAI SING N N 28 4TL CAA H1 SING N N 29 4TL CAA H2 SING N N 30 4TL CAA H3 SING N N 31 4TL CAB H4 SING N N 32 4TL CAB H5 SING N N 33 4TL CAB H6 SING N N 34 4TL CAC H7 SING N N 35 4TL CAC H8 SING N N 36 4TL CAC H9 SING N N 37 4TL N H10 SING N N 38 4TL CA H11 SING N N 39 4TL NAP H12 SING N N 40 4TL OAF H13 SING N N 41 4TL CAM H14 SING N N 42 4TL CAK H15 SING N N 43 4TL CAL H16 SING N N 44 4TL CAJ H17 SING N N 45 4TL CAN H18 SING N N 46 4TL CAO H19 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 4TL SMILES ACDLabs 12.01 "CC(C)(C(NC(c1ccc(cc1)c2cc(F)c(F)c(F)c2)C(=O)NO)=O)C" 4TL InChI InChI 1.03 "InChI=1S/C19H19F3N2O3/c1-19(2,3)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-/m1/s1" 4TL InChIKey InChI 1.03 WUJRZUJJQZMYBN-MRXNPFEDSA-N 4TL SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2" 4TL SMILES CACTVS 3.385 "CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2" 4TL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO" 4TL SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=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 4TL "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide" 4TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,2-dimethyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]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 4TL "Create component" 2015-05-22 RCSB 4TL "Initial release" 2016-03-30 RCSB #