data_J1V # _chem_comp.id J1V _chem_comp.name "N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 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 2018-08-03 _chem_comp.pdbx_modified_date 2018-12-21 _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 406.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1V _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 6EAA _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 J1V CAP C1 C 0 1 N N N 16.248 7.494 10.297 6.350 -0.945 0.467 CAP J1V 1 J1V CAN C2 C 0 1 N N N 16.135 8.378 8.985 7.217 -2.108 -0.018 CAN J1V 2 J1V CAM C3 C 0 1 N N N 17.571 8.708 8.431 6.574 -3.432 0.401 CAM J1V 3 J1V CAO C4 C 0 1 N N N 18.586 9.176 9.551 5.180 -3.541 -0.220 CAO J1V 4 J1V CAQ C5 C 0 1 N N N 18.547 8.290 10.833 4.313 -2.377 0.264 CAQ J1V 5 J1V CBB C6 C 0 1 N N N 17.138 8.362 11.066 4.956 -1.054 -0.155 CBB J1V 6 J1V CAU C7 C 0 1 N N N 16.631 9.488 11.906 4.102 0.093 0.322 CAU J1V 7 J1V OAB O1 O 0 1 N N N 17.422 10.366 12.180 4.563 0.916 1.084 OAB J1V 8 J1V N N1 N 0 1 N N N 15.300 9.607 11.946 2.826 0.203 -0.097 N J1V 9 J1V CA C8 C 0 1 N N R 14.665 10.879 12.338 1.996 1.318 0.366 CA J1V 10 J1V C C9 C 0 1 N N N 13.725 11.268 11.188 2.236 2.521 -0.508 C J1V 11 J1V O O2 O 0 1 N N N 12.827 10.519 10.764 3.023 2.454 -1.429 O J1V 12 J1V NAR N2 N 0 1 N N N 14.063 12.396 10.610 1.577 3.671 -0.268 NAR J1V 13 J1V OAC O3 O 0 1 N N N 13.248 12.819 9.554 1.802 4.802 -1.090 OAC J1V 14 J1V CAZ C10 C 0 1 Y N N 14.155 11.019 13.649 0.543 0.926 0.294 CAZ J1V 15 J1V CAJ C11 C 0 1 Y N N 13.876 12.317 14.050 -0.323 1.300 1.305 CAJ J1V 16 J1V CAH C12 C 0 1 Y N N 13.433 12.605 15.361 -1.655 0.944 1.244 CAH J1V 17 J1V CAI C13 C 0 1 Y N N 14.034 9.956 14.539 0.079 0.198 -0.787 CAI J1V 18 J1V CAG C14 C 0 1 Y N N 13.595 10.241 15.853 -1.252 -0.164 -0.858 CAG J1V 19 J1V CAX C15 C 0 1 Y N N 13.289 11.544 16.259 -2.127 0.206 0.161 CAX J1V 20 J1V CAY C16 C 0 1 Y N N 12.923 11.788 17.595 -3.558 -0.181 0.090 CAY J1V 21 J1V CAK C17 C 0 1 Y N N 13.841 12.600 18.306 -4.435 0.198 1.104 CAK J1V 22 J1V CAV C18 C 0 1 Y N N 13.614 12.876 19.660 -5.767 -0.163 1.035 CAV J1V 23 J1V FAD F1 F 0 1 N N N 14.461 13.648 20.418 -6.618 0.204 2.017 FAD J1V 24 J1V CBA C19 C 0 1 Y N N 12.508 12.351 20.276 -6.231 -0.903 -0.043 CBA J1V 25 J1V FAF F2 F 0 1 N N N 12.266 12.627 21.643 -7.534 -1.254 -0.108 FAF J1V 26 J1V CAW C20 C 0 1 Y N N 11.624 11.547 19.578 -5.361 -1.282 -1.054 CAW J1V 27 J1V FAE F3 F 0 1 N N N 10.581 11.082 20.227 -5.817 -2.002 -2.102 FAE J1V 28 J1V CAL C21 C 0 1 Y N N 11.824 11.228 18.236 -4.029 -0.920 -0.994 CAL J1V 29 J1V H1 H1 H 0 1 N N N 15.274 7.357 10.790 6.267 -0.980 1.553 H1 J1V 30 J1V H2 H2 H 0 1 N N N 16.699 6.511 10.097 6.808 -0.002 0.168 H2 J1V 31 J1V H3 H3 H 0 1 N N N 15.612 9.316 9.222 7.299 -2.072 -1.104 H3 J1V 32 J1V H4 H4 H 0 1 N N N 15.568 7.825 8.221 8.210 -2.031 0.425 H4 J1V 33 J1V H5 H5 H 0 1 N N N 17.975 7.805 7.950 7.191 -4.261 0.056 H5 J1V 34 J1V H6 H6 H 0 1 N N N 17.481 9.511 7.685 6.491 -3.468 1.487 H6 J1V 35 J1V H7 H7 H 0 1 N N N 19.604 9.142 9.135 5.262 -3.505 -1.306 H7 J1V 36 J1V H8 H8 H 0 1 N N N 18.340 10.210 9.834 4.722 -4.484 0.079 H8 J1V 37 J1V H9 H9 H 0 1 N N N 18.888 7.262 10.642 3.320 -2.455 -0.178 H9 J1V 38 J1V H10 H10 H 0 1 N N N 19.131 8.722 11.659 4.231 -2.413 1.351 H10 J1V 39 J1V H11 H11 H 0 1 N N N 17.180 7.667 11.917 5.038 -1.018 -1.241 H11 J1V 40 J1V H12 H12 H 0 1 N N N 14.727 8.823 11.707 2.458 -0.455 -0.707 H12 J1V 41 J1V H13 H13 H 0 1 N N N 15.477 11.618 12.271 2.256 1.560 1.397 H13 J1V 42 J1V H14 H14 H 0 1 N N N 14.858 12.924 10.907 0.947 3.725 0.468 H14 J1V 43 J1V H15 H15 H 0 1 N N N 12.580 12.164 9.387 1.284 5.579 -0.841 H15 J1V 44 J1V H16 H16 H 0 1 N N N 14.000 13.126 13.345 0.044 1.873 2.145 H16 J1V 45 J1V H17 H17 H 0 1 N N N 13.212 13.619 15.661 -2.330 1.236 2.035 H17 J1V 46 J1V H18 H18 H 0 1 N N N 14.268 8.946 14.236 0.758 -0.089 -1.576 H18 J1V 47 J1V H19 H19 H 0 1 N N N 13.493 9.432 16.561 -1.613 -0.732 -1.703 H19 J1V 48 J1V H20 H20 H 0 1 N N N 14.710 13.003 17.807 -4.074 0.774 1.944 H20 J1V 49 J1V H21 H21 H 0 1 N N N 11.148 10.568 17.712 -3.352 -1.212 -1.784 H21 J1V 50 # 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 J1V CAM CAN SING N N 1 J1V CAM CAO SING N N 2 J1V CAN CAP SING N N 3 J1V CAO CAQ SING N N 4 J1V OAC NAR SING N N 5 J1V CAP CBB SING N N 6 J1V NAR C SING N N 7 J1V O C DOUB N N 8 J1V CAQ CBB SING N N 9 J1V CBB CAU SING N N 10 J1V C CA SING N N 11 J1V CAU N SING N N 12 J1V CAU OAB DOUB N N 13 J1V N CA SING N N 14 J1V CA CAZ SING N N 15 J1V CAZ CAJ DOUB Y N 16 J1V CAZ CAI SING Y N 17 J1V CAJ CAH SING Y N 18 J1V CAI CAG DOUB Y N 19 J1V CAH CAX DOUB Y N 20 J1V CAG CAX SING Y N 21 J1V CAX CAY SING N N 22 J1V CAY CAL DOUB Y N 23 J1V CAY CAK SING Y N 24 J1V CAL CAW SING Y N 25 J1V CAK CAV DOUB Y N 26 J1V CAW FAE SING N N 27 J1V CAW CBA DOUB Y N 28 J1V CAV CBA SING Y N 29 J1V CAV FAD SING N N 30 J1V CBA FAF SING N N 31 J1V CAP H1 SING N N 32 J1V CAP H2 SING N N 33 J1V CAN H3 SING N N 34 J1V CAN H4 SING N N 35 J1V CAM H5 SING N N 36 J1V CAM H6 SING N N 37 J1V CAO H7 SING N N 38 J1V CAO H8 SING N N 39 J1V CAQ H9 SING N N 40 J1V CAQ H10 SING N N 41 J1V CBB H11 SING N N 42 J1V N H12 SING N N 43 J1V CA H13 SING N N 44 J1V NAR H14 SING N N 45 J1V OAC H15 SING N N 46 J1V CAJ H16 SING N N 47 J1V CAH H17 SING N N 48 J1V CAI H18 SING N N 49 J1V CAG H19 SING N N 50 J1V CAK H20 SING N N 51 J1V CAL 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 J1V SMILES ACDLabs 12.01 "C1C(CCCC1)C(NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO)=O" J1V InChI InChI 1.03 "InChI=1S/C21H21F3N2O3/c22-16-10-15(11-17(23)18(16)24)12-6-8-13(9-7-12)19(21(28)26-29)25-20(27)14-4-2-1-3-5-14/h6-11,14,19,29H,1-5H2,(H,25,27)(H,26,28)/t19-/m1/s1" J1V InChIKey InChI 1.03 FVWBWBSCYLNPGK-LJQANCHMSA-N J1V SMILES_CANONICAL CACTVS 3.385 "ONC(=O)[C@H](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J1V SMILES CACTVS 3.385 "ONC(=O)[CH](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3" J1V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCCCC3" # 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 J1V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide" J1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]cyclohexanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J1V "Create component" 2018-08-03 RCSB J1V "Initial release" 2018-12-26 RCSB #