data_J1G # _chem_comp.id J1G _chem_comp.name "N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 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 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 392.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1G _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 6EA2 _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 J1G N N1 N 0 1 N N N 15.314 118.628 130.052 -2.957 0.238 0.270 N J1G 1 J1G CA C1 C 0 1 N N R 14.667 119.898 130.462 -2.192 -1.000 0.438 CA J1G 2 J1G C C2 C 0 1 N N N 13.714 120.261 129.343 -2.566 -1.974 -0.650 C J1G 3 J1G O O1 O 0 1 N N N 12.812 119.514 128.997 -3.390 -1.664 -1.484 O J1G 4 J1G CAG C3 C 0 1 Y N N 13.564 119.199 133.998 1.094 0.500 -0.653 CAG J1G 5 J1G CAH C4 C 0 1 Y N N 13.439 121.547 133.544 1.515 -1.051 1.143 CAH J1G 6 J1G CAI C5 C 0 1 Y N N 14.005 118.950 132.681 -0.255 0.217 -0.573 CAI J1G 7 J1G CAJ C6 C 0 1 Y N N 13.883 121.295 132.243 0.165 -1.331 1.210 CAJ J1G 8 J1G CAK C7 C 0 1 Y N N 13.787 121.519 136.510 3.912 1.074 -0.820 CAK J1G 9 J1G CAL C8 C 0 1 Y N N 11.776 120.186 136.403 4.334 -0.479 0.977 CAL J1G 10 J1G CAM C9 C 0 1 N N N 17.333 118.022 126.841 -7.216 2.544 0.537 CAM J1G 11 J1G CAN C10 C 0 1 N N N 15.965 117.416 127.152 -6.731 2.439 -0.923 CAN J1G 12 J1G CAO C11 C 0 1 N N N 18.200 117.589 128.050 -6.370 1.492 1.296 CAO J1G 13 J1G CAP C12 C 0 1 N N N 16.188 116.519 128.362 -5.311 1.848 -0.873 CAP J1G 14 J1G CAT C13 C 0 1 N N N 16.641 118.576 129.788 -4.196 0.340 0.789 CAT J1G 15 J1G CAU C14 C 0 1 Y N N 13.548 121.794 137.849 5.265 1.346 -0.897 CAU J1G 16 J1G CAV C15 C 0 1 Y N N 11.551 120.486 137.751 5.687 -0.210 0.887 CAV J1G 17 J1G CAW C16 C 0 1 Y N N 13.254 120.488 134.431 1.988 -0.136 0.204 CAW J1G 18 J1G CAX C17 C 0 1 Y N N 12.885 120.730 135.764 3.440 0.158 0.119 CAX J1G 19 J1G CAY C18 C 0 1 Y N N 14.159 120.010 131.789 -0.719 -0.696 0.356 CAY J1G 20 J1G CAZ C19 C 0 1 Y N N 12.433 121.282 138.464 6.153 0.706 -0.045 CAZ J1G 21 J1G CBA C20 C 0 1 N N N 17.201 117.272 129.178 -4.983 1.614 0.616 CBA J1G 22 J1G FAD F1 F 0 1 N N N 14.411 122.569 138.621 5.724 2.237 -1.803 FAD J1G 23 J1G FAE F2 F 0 1 N N N 10.511 120.026 138.372 6.556 -0.840 1.707 FAE J1G 24 J1G FAF F3 F 0 1 N N N 12.207 121.568 139.803 7.475 0.974 -0.123 FAF J1G 25 J1G NAQ N2 N 0 1 N N N 14.001 121.399 128.713 -1.985 -3.189 -0.696 NAQ J1G 26 J1G OAB O2 O 0 1 N N N 17.428 119.468 130.081 -4.679 -0.592 1.396 OAB J1G 27 J1G OAC O3 O 0 1 N N N 13.141 121.758 127.691 -2.336 -4.103 -1.719 OAC J1G 28 J1G H1 H1 H 0 1 N N N 14.762 117.798 129.969 -2.570 0.985 -0.212 H1 J1G 29 J1G H2 H2 H 0 1 N N N 15.466 120.651 130.394 -2.419 -1.438 1.411 H2 J1G 30 J1G H3 H3 H 0 1 N N N 13.464 118.373 134.686 1.455 1.210 -1.382 H3 J1G 31 J1G H4 H4 H 0 1 N N N 13.240 122.560 133.861 2.204 -1.548 1.810 H4 J1G 32 J1G H5 H5 H 0 1 N N N 14.223 117.941 132.365 -0.949 0.710 -1.238 H5 J1G 33 J1G H6 H6 H 0 1 N N N 14.016 122.127 131.567 -0.203 -2.040 1.937 H6 J1G 34 J1G H7 H7 H 0 1 N N N 14.673 121.913 136.034 3.222 1.573 -1.484 H7 J1G 35 J1G H8 H8 H 0 1 N N N 11.097 119.540 135.866 3.971 -1.192 1.702 H8 J1G 36 J1G H9 H9 H 0 1 N N N 17.738 117.618 125.901 -7.026 3.543 0.932 H9 J1G 37 J1G H10 H10 H 0 1 N N N 17.272 119.118 126.773 -8.276 2.302 0.605 H10 J1G 38 J1G H11 H11 H 0 1 N N N 15.238 118.207 127.388 -7.390 1.781 -1.489 H11 J1G 39 J1G H12 H12 H 0 1 N N N 15.601 116.827 126.297 -6.707 3.428 -1.381 H12 J1G 40 J1G H13 H13 H 0 1 N N N 18.792 116.697 127.799 -6.304 1.739 2.355 H13 J1G 41 J1G H14 H14 H 0 1 N N N 18.874 118.404 128.351 -6.781 0.492 1.156 H14 J1G 42 J1G H15 H15 H 0 1 N N N 15.254 116.381 128.926 -5.281 0.902 -1.415 H15 J1G 43 J1G H16 H16 H 0 1 N N N 16.581 115.538 128.057 -4.599 2.549 -1.307 H16 J1G 44 J1G H17 H17 H 0 1 N N N 17.659 116.636 129.950 -4.432 2.462 1.023 H17 J1G 45 J1G H18 H18 H 0 1 N N N 14.790 121.960 128.964 -1.326 -3.437 -0.029 H18 J1G 46 J1G H19 H19 H 0 1 N N N 12.480 121.085 127.582 -1.867 -4.947 -1.669 H19 J1G 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 J1G CAM CAN SING N N 1 J1G CAM CAO SING N N 2 J1G CAN CAP SING N N 3 J1G OAC NAQ SING N N 4 J1G CAO CBA SING N N 5 J1G CAP CBA SING N N 6 J1G NAQ C SING N N 7 J1G O C DOUB N N 8 J1G CBA CAT SING N N 9 J1G C CA SING N N 10 J1G CAT N SING N N 11 J1G CAT OAB DOUB N N 12 J1G N CA SING N N 13 J1G CA CAY SING N N 14 J1G CAY CAJ DOUB Y N 15 J1G CAY CAI SING Y N 16 J1G CAJ CAH SING Y N 17 J1G CAI CAG DOUB Y N 18 J1G CAH CAW DOUB Y N 19 J1G CAG CAW SING Y N 20 J1G CAW CAX SING N N 21 J1G CAX CAL DOUB Y N 22 J1G CAX CAK SING Y N 23 J1G CAL CAV SING Y N 24 J1G CAK CAU DOUB Y N 25 J1G CAV FAE SING N N 26 J1G CAV CAZ DOUB Y N 27 J1G CAU CAZ SING Y N 28 J1G CAU FAD SING N N 29 J1G CAZ FAF SING N N 30 J1G N H1 SING N N 31 J1G CA H2 SING N N 32 J1G CAG H3 SING N N 33 J1G CAH H4 SING N N 34 J1G CAI H5 SING N N 35 J1G CAJ H6 SING N N 36 J1G CAK H7 SING N N 37 J1G CAL H8 SING N N 38 J1G CAM H9 SING N N 39 J1G CAM H10 SING N N 40 J1G CAN H11 SING N N 41 J1G CAN H12 SING N N 42 J1G CAO H13 SING N N 43 J1G CAO H14 SING N N 44 J1G CAP H15 SING N N 45 J1G CAP H16 SING N N 46 J1G CBA H17 SING N N 47 J1G NAQ H18 SING N N 48 J1G OAC H19 SING N N 49 # 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 J1G SMILES ACDLabs 12.01 "N(C(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(=O)C3CCCC3" J1G InChI InChI 1.03 "InChI=1S/C20H19F3N2O3/c21-15-9-14(10-16(22)17(15)23)11-5-7-12(8-6-11)18(20(27)25-28)24-19(26)13-3-1-2-4-13/h5-10,13,18,28H,1-4H2,(H,24,26)(H,25,27)/t18-/m1/s1" J1G InChIKey InChI 1.03 IJAKDBBGOMXMQH-GOSISDBHSA-N J1G SMILES_CANONICAL CACTVS 3.385 "ONC(=O)[C@H](NC(=O)C1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J1G SMILES CACTVS 3.385 "ONC(=O)[CH](NC(=O)C1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCC3" J1G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCCC3" # 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 J1G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclopentanecarboxamide" J1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]cyclopentanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J1G "Create component" 2018-08-03 RCSB J1G "Initial release" 2018-12-26 RCSB #