data_4J4 # _chem_comp.id 4J4 _chem_comp.name "S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C18 H18 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-17 _chem_comp.pdbx_modified_date 2016-07-22 _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 380.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4J4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2N7L _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 4J4 N N N 0 1 N N N -12.566 -18.658 -7.213 7.773 0.753 -0.977 N 4J4 1 4J4 CA CA C 0 1 N N R -13.765 -18.596 -8.031 7.508 -0.295 0.018 CA 4J4 2 4J4 C C C 0 1 N N N -14.875 -17.841 -7.310 8.397 -1.481 -0.254 C 4J4 3 4J4 O O O 0 1 N N N -15.679 -17.158 -7.940 8.896 -1.626 -1.345 O 4J4 4 4J4 CB CB C 0 1 N N N -14.233 -20.013 -8.363 6.043 -0.725 -0.072 CB 4J4 5 4J4 CAP CAP C 0 1 N N N -17.978 -22.620 -11.212 -0.023 1.848 0.535 CAP 4J4 6 4J4 CAQ CAQ C 0 1 Y N N -16.806 -23.311 -11.493 -1.409 1.269 0.411 CAQ 4J4 7 4J4 CAS CAS C 0 1 Y N N -14.556 -23.932 -10.902 -3.306 0.208 1.416 CAS 4J4 8 4J4 CAR CAR C 0 1 Y N N -15.735 -23.259 -10.607 -2.037 0.741 1.524 CAR 4J4 9 4J4 CAM CAM C 0 1 N N N -16.697 -19.442 -9.526 3.305 0.005 0.105 CAM 4J4 10 4J4 CAL CAL C 0 1 Y N N -11.991 -27.375 -12.380 -6.863 -2.161 0.452 CAL 4J4 11 4J4 CAN CAN C 0 1 N N N -16.844 -20.524 -10.599 2.284 1.086 0.353 CAN 4J4 12 4J4 OAF OAF O 0 1 N N N -16.238 -20.446 -11.666 2.647 2.216 0.605 OAF 4J4 13 4J4 SG SG S 0 1 N N N -15.996 -20.174 -8.003 4.973 0.703 0.254 SG 4J4 14 4J4 NAO NAO N 0 1 N N N -17.692 -21.515 -10.287 0.969 0.798 0.294 NAO 4J4 15 4J4 CAG CAG C 0 1 Y N N -16.700 -24.042 -12.671 -2.050 1.273 -0.815 CAG 4J4 16 4J4 CAH CAH C 0 1 Y N N -15.523 -24.719 -12.963 -3.319 0.744 -0.934 CAH 4J4 17 4J4 CAI CAI C 0 1 Y N N -14.451 -24.662 -12.080 -3.954 0.205 0.183 CAI 4J4 18 4J4 CAJ CAJ C 0 1 Y N N -13.273 -25.338 -12.378 -5.318 -0.366 0.060 CAJ 4J4 19 4J4 CAB CAB C 0 1 Y N N -12.298 -24.723 -13.153 -6.329 0.365 -0.566 CAB 4J4 20 4J4 FAA FAA F 0 1 N N N -12.438 -23.419 -13.515 -6.069 1.594 -1.062 FAA 4J4 21 4J4 CAC CAC C 0 1 Y N N -11.173 -25.437 -13.550 -7.598 -0.172 -0.677 CAC 4J4 22 4J4 CAD CAD C 0 1 Y N N -11.020 -26.764 -13.165 -7.865 -1.433 -0.169 CAD 4J4 23 4J4 FAE FAE F 0 1 N N N -9.944 -27.478 -13.592 -9.106 -1.955 -0.281 FAE 4J4 24 4J4 CAK CAK C 0 1 Y N N -13.119 -26.663 -11.988 -5.593 -1.633 0.569 CAK 4J4 25 4J4 H H H 0 1 N N N -11.852 -19.157 -7.704 8.717 1.099 -0.895 H 4J4 26 4J4 H1 H1 H 0 1 N Y N -12.249 -17.730 -7.016 7.591 0.419 -1.911 H1 4J4 27 4J4 HA HA H 0 1 N N N -13.540 -18.073 -8.972 7.713 0.091 1.016 HA 4J4 28 4J4 HB1 HB1 H 0 1 N N N -14.058 -20.215 -9.430 5.838 -1.112 -1.071 HB1 4J4 29 4J4 HB2 HB2 H 0 1 N N N -13.669 -20.736 -7.756 5.846 -1.503 0.665 HB2 4J4 30 4J4 HAP HAP H 0 1 N N N -18.397 -22.216 -12.145 0.105 2.644 -0.199 HAP 4J4 31 4J4 HAQ HAQ H 0 1 N N N -18.704 -23.305 -10.750 0.113 2.253 1.538 HAQ 4J4 32 4J4 HAS HAS H 0 1 N N N -13.722 -23.888 -10.217 -3.795 -0.204 2.286 HAS 4J4 33 4J4 HAR HAR H 0 1 N N N -15.820 -22.695 -9.690 -1.533 0.744 2.480 HAR 4J4 34 4J4 HAM HAM H 0 1 N N N -16.026 -18.651 -9.894 3.177 -0.790 0.838 HAM 4J4 35 4J4 HAN HAN H 0 1 N N N -17.684 -19.011 -9.304 3.169 -0.399 -0.898 HAN 4J4 36 4J4 HAL HAL H 0 1 N N N -11.869 -28.404 -12.074 -7.077 -3.142 0.850 HAL 4J4 37 4J4 HAO HAO H 0 1 N N N -18.145 -21.501 -9.395 0.679 -0.106 0.091 HAO 4J4 38 4J4 HAG HAG H 0 1 N N N -17.532 -24.083 -13.358 -1.556 1.691 -1.680 HAG 4J4 39 4J4 HAH HAH H 0 1 N N N -15.441 -25.290 -13.876 -3.819 0.747 -1.892 HAH 4J4 40 4J4 HAC HAC H 0 1 N N N -10.418 -24.961 -14.158 -8.382 0.391 -1.161 HAC 4J4 41 4J4 HAK HAK H 0 1 N N N -13.875 -27.139 -11.381 -4.814 -2.202 1.054 HAK 4J4 42 4J4 OXT OXT O 0 1 N Y N ? ? ? 8.635 -2.378 0.717 OXT 4J4 43 4J4 HXT HXT H 0 1 N Y N ? ? ? 9.212 -3.122 0.495 HXT 4J4 44 # 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 4J4 N CA SING N N 1 4J4 CA C SING N N 2 4J4 CA CB SING N N 3 4J4 C O DOUB N N 4 4J4 CB SG SING N N 5 4J4 CAP CAQ SING N N 6 4J4 CAP NAO SING N N 7 4J4 CAQ CAR DOUB Y N 8 4J4 CAQ CAG SING Y N 9 4J4 CAS CAR SING Y N 10 4J4 CAS CAI DOUB Y N 11 4J4 CAM CAN SING N N 12 4J4 CAM SG SING N N 13 4J4 CAL CAD DOUB Y N 14 4J4 CAL CAK SING Y N 15 4J4 CAN OAF DOUB N N 16 4J4 CAN NAO SING N N 17 4J4 CAG CAH DOUB Y N 18 4J4 CAH CAI SING Y N 19 4J4 CAI CAJ SING N N 20 4J4 CAJ CAB SING Y N 21 4J4 CAJ CAK DOUB Y N 22 4J4 CAB FAA SING N N 23 4J4 CAB CAC DOUB Y N 24 4J4 CAC CAD SING Y N 25 4J4 CAD FAE SING N N 26 4J4 N H SING N N 27 4J4 N H1 SING N N 28 4J4 CA HA SING N N 29 4J4 CB HB1 SING N N 30 4J4 CB HB2 SING N N 31 4J4 CAP HAP SING N N 32 4J4 CAP HAQ SING N N 33 4J4 CAS HAS SING N N 34 4J4 CAR HAR SING N N 35 4J4 CAM HAM SING N N 36 4J4 CAM HAN SING N N 37 4J4 CAL HAL SING N N 38 4J4 NAO HAO SING N N 39 4J4 CAG HAG SING N N 40 4J4 CAH HAH SING N N 41 4J4 CAC HAC SING N N 42 4J4 CAK HAK SING N N 43 4J4 C OXT SING N N 44 4J4 OXT HXT SING N N 45 # 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 4J4 SMILES ACDLabs 12.01 "NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F" 4J4 InChI InChI 1.03 "InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1" 4J4 InChIKey InChI 1.03 OVDOQIXQRGSAFH-INIZCTEOSA-N 4J4 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O" 4J4 SMILES CACTVS 3.385 "N[CH](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O" 4J4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c2ccc(cc2F)F" 4J4 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F)F" # 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 4J4 "SYSTEMATIC NAME" ACDLabs 12.01 "S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine" 4J4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-3-[2-[[4-[2,4-bis(fluoranyl)phenyl]phenyl]methylamino]-2-oxidanylidene-ethyl]sulfanyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4J4 "Create component" 2015-09-17 RCSB 4J4 "Initial release" 2016-07-27 RCSB #