data_5U0 # _chem_comp.id 5U0 _chem_comp.name "s-farnesyl-l-cysteine methyl ester" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H33 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2020-04-03 _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 339.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5U0 _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 5F2U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 5U0 CAB C1 C 0 1 N N N 5.545 17.104 2.964 -7.521 -0.980 1.694 CAB 5U0 1 5U0 CAA C2 C 0 1 N N N 5.409 15.660 3.232 -8.147 0.227 1.045 CAA 5U0 2 5U0 CAD C3 C 0 1 N N N 5.915 14.635 2.209 -9.646 0.374 1.013 CAD 5U0 3 5U0 CAC C4 C 0 1 N N N 4.706 15.299 4.531 -7.387 1.149 0.507 CAC 5U0 4 5U0 CAE C5 C 0 1 N N N 4.397 13.873 4.858 -5.896 0.945 0.428 CAE 5U0 5 5U0 CAF C6 C 0 1 N N N 4.628 13.539 6.340 -5.435 1.112 -1.022 CAF 5U0 6 5U0 CAG C7 C 0 1 N N N 3.739 14.226 7.382 -3.944 0.907 -1.102 CAG 5U0 7 5U0 CAI C8 C 0 1 N N N 4.261 14.169 8.796 -3.010 2.057 -0.824 CAI 5U0 8 5U0 CAH C9 C 0 1 N N N 2.468 14.999 7.043 -3.461 -0.270 -1.413 CAH 5U0 9 5U0 CAJ C10 C 0 1 N N N 1.633 15.629 8.169 -1.973 -0.508 -1.371 CAJ 5U0 10 5U0 CAK C11 C 0 1 N N N 0.943 14.516 9.002 -1.675 -1.712 -0.476 CAK 5U0 11 5U0 CAL C12 C 0 1 N N N 0.340 15.074 10.304 -0.187 -1.950 -0.434 CAL 5U0 12 5U0 CAN C13 C 0 1 N N N -0.024 14.131 11.401 0.475 -2.770 -1.511 CAN 5U0 13 5U0 CAM C14 C 0 1 N N N -0.031 16.524 10.415 0.530 -1.445 0.539 CAM 5U0 14 5U0 CAO C15 C 0 1 N N N -0.492 17.084 11.728 2.030 -1.588 0.522 CAO 5U0 15 5U0 SAP S1 S 0 1 N N N -1.805 18.299 11.406 2.792 0.049 0.347 SAP 5U0 16 5U0 CB C16 C 0 1 N N N -2.998 16.996 11.072 4.567 -0.325 0.347 CB 5U0 17 5U0 CA C17 C 0 1 N N R -3.617 16.627 12.451 5.362 0.975 0.205 CA 5U0 18 5U0 N N1 N 0 1 N N N -4.714 15.723 12.220 5.000 1.634 -1.057 N 5U0 19 5U0 C C18 C 0 1 N N N -4.272 17.806 13.175 6.836 0.664 0.204 C 5U0 20 5U0 O O1 O 0 1 N N N -5.177 18.465 12.653 7.444 0.617 -0.839 O 5U0 21 5U0 OAV O2 O 0 1 N N N -3.859 17.934 14.434 7.475 0.440 1.363 OAV 5U0 22 5U0 CAW C19 C 0 1 N N N -4.803 18.627 15.278 8.895 0.147 1.287 CAW 5U0 23 5U0 H1 H1 H 0 1 N N N 5.128 17.675 3.807 -6.809 -0.656 2.454 H1 5U0 24 5U0 H2 H2 H 0 1 N N N 6.609 17.356 2.842 -8.299 -1.586 2.160 H2 5U0 25 5U0 H3 H3 H 0 1 N N N 5.000 17.359 2.043 -7.003 -1.572 0.939 H3 5U0 26 5U0 H4 H4 H 0 1 N N N 5.727 13.618 2.584 -9.978 0.908 1.903 H4 5U0 27 5U0 H5 H5 H 0 1 N N N 5.386 14.778 1.255 -9.938 0.933 0.123 H5 5U0 28 5U0 H6 H6 H 0 1 N N N 6.995 14.774 2.054 -10.107 -0.614 0.988 H6 5U0 29 5U0 H7 H7 H 0 1 N N N 4.427 16.079 5.224 -7.829 2.056 0.122 H7 5U0 30 5U0 H8 H8 H 0 1 N N N 3.343 13.677 4.614 -5.394 1.680 1.056 H8 5U0 31 5U0 H9 H9 H 0 1 N N N 5.042 13.224 4.247 -5.648 -0.059 0.774 H9 5U0 32 5U0 H10 H10 H 0 1 N N N 4.488 12.454 6.456 -5.937 0.376 -1.650 H10 5U0 33 5U0 H11 H11 H 0 1 N N N 5.670 13.802 6.575 -5.683 2.115 -1.368 H11 5U0 34 5U0 H12 H12 H 0 1 N N N 3.559 14.685 9.468 -3.589 2.967 -0.673 H12 5U0 35 5U0 H13 H13 H 0 1 N N N 4.361 13.119 9.108 -2.428 1.843 0.073 H13 5U0 36 5U0 H14 H14 H 0 1 N N N 5.244 14.661 8.844 -2.337 2.190 -1.671 H14 5U0 37 5U0 H15 H15 H 0 1 N N N 2.156 15.103 6.014 -4.128 -1.069 -1.700 H15 5U0 38 5U0 H16 H16 H 0 1 N N N 2.291 16.220 8.824 -1.609 -0.706 -2.379 H16 5U0 39 5U0 H17 H17 H 0 1 N N N 0.866 16.285 7.731 -1.475 0.375 -0.971 H17 5U0 40 5U0 H18 H18 H 0 1 N N N 0.139 14.066 8.400 -2.039 -1.515 0.532 H18 5U0 41 5U0 H19 H19 H 0 1 N N N 1.687 13.746 9.254 -2.173 -2.595 -0.876 H19 5U0 42 5U0 H20 H20 H 0 1 N N N -0.437 14.696 12.249 -0.261 -3.037 -2.269 H20 5U0 43 5U0 H21 H21 H 0 1 N N N -0.776 13.416 11.036 1.275 -2.189 -1.970 H21 5U0 44 5U0 H22 H22 H 0 1 N N N 0.873 13.584 11.727 0.891 -3.678 -1.073 H22 5U0 45 5U0 H23 H23 H 0 1 N N N 0.034 17.165 9.548 0.046 -0.926 1.353 H23 5U0 46 5U0 H24 H24 H 0 1 N N N -0.883 16.273 12.361 2.362 -2.046 1.454 H24 5U0 47 5U0 H25 H25 H 0 1 N N N 0.350 17.574 12.239 2.326 -2.218 -0.318 H25 5U0 48 5U0 H26 H26 H 0 1 N N N -3.778 17.357 10.386 4.835 -0.814 1.283 H26 5U0 49 5U0 H27 H27 H 0 1 N N N -2.497 16.122 10.630 4.799 -0.986 -0.488 H27 5U0 50 5U0 H28 H28 H 0 1 N N N -2.849 16.170 13.092 5.130 1.636 1.040 H28 5U0 51 5U0 H29 H29 H 0 1 N N N -5.129 15.471 13.094 5.463 2.526 -1.145 H29 5U0 52 5U0 H30 H30 H 0 1 N N N -5.398 16.170 11.643 5.206 1.041 -1.847 H30 5U0 53 5U0 H32 H32 H 0 1 N N N -4.400 18.697 16.299 9.049 -0.752 0.689 H32 5U0 54 5U0 H33 H33 H 0 1 N N N -4.975 19.639 14.882 9.415 0.985 0.824 H33 5U0 55 5U0 H34 H34 H 0 1 N N N -5.753 18.074 15.296 9.287 -0.014 2.292 H34 5U0 56 # # 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 5U0 CAD CAA SING N N 1 5U0 CAB CAA SING N N 2 5U0 CAA CAC DOUB N N 3 5U0 CAC CAE SING N N 4 5U0 CAE CAF SING N N 5 5U0 CAF CAG SING N N 6 5U0 CAH CAG DOUB N E 7 5U0 CAH CAJ SING N N 8 5U0 CAG CAI SING N N 9 5U0 CAJ CAK SING N N 10 5U0 CAK CAL SING N N 11 5U0 CAL CAM DOUB N E 12 5U0 CAL CAN SING N N 13 5U0 CAM CAO SING N N 14 5U0 CB SAP SING N N 15 5U0 CB CA SING N N 16 5U0 SAP CAO SING N N 17 5U0 N CA SING N N 18 5U0 CA C SING N N 19 5U0 O C DOUB N N 20 5U0 C OAV SING N N 21 5U0 OAV CAW SING N N 22 5U0 CAB H1 SING N N 23 5U0 CAB H2 SING N N 24 5U0 CAB H3 SING N N 25 5U0 CAD H4 SING N N 26 5U0 CAD H5 SING N N 27 5U0 CAD H6 SING N N 28 5U0 CAC H7 SING N N 29 5U0 CAE H8 SING N N 30 5U0 CAE H9 SING N N 31 5U0 CAF H10 SING N N 32 5U0 CAF H11 SING N N 33 5U0 CAI H12 SING N N 34 5U0 CAI H13 SING N N 35 5U0 CAI H14 SING N N 36 5U0 CAH H15 SING N N 37 5U0 CAJ H16 SING N N 38 5U0 CAJ H17 SING N N 39 5U0 CAK H18 SING N N 40 5U0 CAK H19 SING N N 41 5U0 CAN H20 SING N N 42 5U0 CAN H21 SING N N 43 5U0 CAN H22 SING N N 44 5U0 CAM H23 SING N N 45 5U0 CAO H24 SING N N 46 5U0 CAO H25 SING N N 47 5U0 CB H26 SING N N 48 5U0 CB H27 SING N N 49 5U0 CA H28 SING N N 50 5U0 N H29 SING N N 51 5U0 N H30 SING N N 52 5U0 CAW H32 SING N N 53 5U0 CAW H33 SING N N 54 5U0 CAW H34 SING N N 55 # # 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 5U0 InChI InChI 1.03 "InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1" 5U0 InChIKey InChI 1.03 SIEHZFPZQUNSAS-GCVUPTOQSA-N 5U0 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H](N)CSC/C=C(C)/CC\C=C(C)\CCC=C(C)C" 5U0 SMILES CACTVS 3.385 "COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C" 5U0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C" 5U0 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C" # _pdbx_chem_comp_identifier.comp_id 5U0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5U0 "Create component" 2015-12-02 EBI 5U0 "Initial release" 2020-04-08 RCSB ##