data_2JF # _chem_comp.id 2JF _chem_comp.name "(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H24 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-29 _chem_comp.pdbx_modified_date 2014-02-14 _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 288.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2JF _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 4NA2 _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 2JF N N N 0 1 N N N 79.837 15.878 -11.294 -6.456 0.461 1.341 N 2JF 1 2JF CA CA C 0 1 N N S 78.588 15.511 -12.027 -6.330 0.169 -0.093 CA 2JF 2 2JF CB CB C 0 1 N N N 78.739 15.969 -13.472 -4.968 -0.472 -0.365 CB 2JF 3 2JF OG OG O 0 1 N N N 78.448 17.364 -13.503 -3.916 0.485 -0.074 OG 2JF 4 2JF C8 C8 C 0 1 N N N 79.515 18.326 -13.708 -2.651 0.077 -0.262 C8 2JF 5 2JF O18 O18 O 0 1 N N N 80.663 17.919 -13.776 -2.430 -1.043 -0.657 O18 2JF 6 2JF C9 C9 C 0 1 N N N 79.174 19.795 -13.822 -1.506 1.016 0.019 C9 2JF 7 2JF C10 C10 C 0 1 N N N 80.421 20.678 -13.834 -0.182 0.308 -0.275 C10 2JF 8 2JF C11 C11 C 0 1 N N N 81.191 20.661 -12.515 0.980 1.262 0.010 C11 2JF 9 2JF N12 N12 N 0 1 N N N 80.495 21.244 -11.384 2.248 0.584 -0.271 N12 2JF 10 2JF C13 C13 C 0 1 N N N 79.763 20.504 -10.557 3.414 1.235 -0.090 C13 2JF 11 2JF O19 O19 O 0 1 N N N 79.625 19.297 -10.693 3.414 2.382 0.306 O19 2JF 12 2JF C14 C14 C 0 1 N N S 79.110 21.218 -9.410 4.719 0.538 -0.379 C14 2JF 13 2JF O20 O20 O 0 1 N N N 77.764 20.762 -9.257 5.798 1.462 -0.225 O20 2JF 14 2JF C15 C15 C 0 1 N N N 79.905 20.905 -8.148 4.902 -0.627 0.596 C15 2JF 15 2JF C16 C16 C 0 1 N N N 79.318 21.572 -6.912 6.185 -1.385 0.250 C16 2JF 16 2JF C21 C21 C 0 1 N N N 80.087 21.162 -5.659 6.445 -2.458 1.309 C21 2JF 17 2JF C17 C17 C 0 1 N N N 79.300 23.089 -7.061 6.030 -2.049 -1.120 C17 2JF 18 2JF C C C 0 1 N N N 78.192 14.059 -11.964 -7.424 -0.780 -0.511 C 2JF 19 2JF O O O 0 1 N N N 77.137 13.680 -12.472 -8.226 -1.173 0.303 O 2JF 20 2JF H1 H1 H 0 1 N N N 79.762 15.587 -10.340 -6.380 -0.382 1.890 H1 2JF 21 2JF H2 H2 H 0 1 N N N 80.619 15.424 -11.721 -5.774 1.145 1.632 H2 2JF 22 2JF H4 H4 H 0 1 N N N 77.765 16.094 -11.588 -6.416 1.095 -0.662 H4 2JF 23 2JF H5 H5 H 0 1 N N N 78.035 15.422 -14.116 -4.846 -1.350 0.270 H5 2JF 24 2JF H6 H6 H 0 1 N N N 79.768 15.790 -13.819 -4.909 -0.770 -1.412 H6 2JF 25 2JF H7 H7 H 0 1 N N N 78.546 20.080 -12.965 -1.595 1.898 -0.616 H7 2JF 26 2JF H8 H8 H 0 1 N N N 78.616 19.958 -14.756 -1.533 1.318 1.066 H8 2JF 27 2JF H9 H9 H 0 1 N N N 81.090 20.325 -14.633 -0.093 -0.573 0.360 H9 2JF 28 2JF H10 H10 H 0 1 N N N 80.113 21.713 -14.044 -0.156 0.007 -1.322 H10 2JF 29 2JF H11 H11 H 0 1 N N N 81.421 19.614 -12.269 0.891 2.144 -0.624 H11 2JF 30 2JF H12 H12 H 0 1 N N N 82.128 21.218 -12.661 0.954 1.564 1.058 H12 2JF 31 2JF H13 H13 H 0 1 N N N 80.568 22.228 -11.222 2.248 -0.333 -0.587 H13 2JF 32 2JF H14 H14 H 0 1 N N N 79.132 22.303 -9.592 4.709 0.158 -1.401 H14 2JF 33 2JF H15 H15 H 0 1 N N N 77.657 19.933 -9.708 5.867 1.841 0.662 H15 2JF 34 2JF H16 H16 H 0 1 N N N 79.908 19.816 -7.994 4.971 -0.241 1.613 H16 2JF 35 2JF H17 H17 H 0 1 N N N 80.937 21.259 -8.284 4.049 -1.301 0.521 H17 2JF 36 2JF H18 H18 H 0 1 N N N 78.279 21.229 -6.801 7.023 -0.689 0.224 H18 2JF 37 2JF H19 H19 H 0 1 N N N 79.646 21.655 -4.780 7.325 -3.038 1.031 H19 2JF 38 2JF H20 H20 H 0 1 N N N 80.030 20.071 -5.534 6.615 -1.981 2.275 H20 2JF 39 2JF H21 H21 H 0 1 N N N 81.140 21.465 -5.760 5.581 -3.119 1.378 H21 2JF 40 2JF H22 H22 H 0 1 N N N 78.872 23.542 -6.155 5.844 -1.285 -1.875 H22 2JF 41 2JF H23 H23 H 0 1 N N N 80.327 23.456 -7.203 6.944 -2.590 -1.367 H23 2JF 42 2JF H24 H24 H 0 1 N N N 78.688 23.364 -7.933 5.192 -2.746 -1.094 H24 2JF 43 2JF H25 H25 H 0 1 N N N 78.837 13.347 -11.471 -7.491 -1.110 -1.537 H25 2JF 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 2JF C10 C9 SING N N 1 2JF C10 C11 SING N N 2 2JF C9 C8 SING N N 3 2JF O18 C8 DOUB N N 4 2JF C8 OG SING N N 5 2JF OG CB SING N N 6 2JF CB CA SING N N 7 2JF C11 N12 SING N N 8 2JF O C DOUB N N 9 2JF CA C SING N N 10 2JF CA N SING N N 11 2JF N12 C13 SING N N 12 2JF O19 C13 DOUB N N 13 2JF C13 C14 SING N N 14 2JF C14 O20 SING N N 15 2JF C14 C15 SING N N 16 2JF C15 C16 SING N N 17 2JF C17 C16 SING N N 18 2JF C16 C21 SING N N 19 2JF N H1 SING N N 20 2JF N H2 SING N N 21 2JF CA H4 SING N N 22 2JF CB H5 SING N N 23 2JF CB H6 SING N N 24 2JF C9 H7 SING N N 25 2JF C9 H8 SING N N 26 2JF C10 H9 SING N N 27 2JF C10 H10 SING N N 28 2JF C11 H11 SING N N 29 2JF C11 H12 SING N N 30 2JF N12 H13 SING N N 31 2JF C14 H14 SING N N 32 2JF O20 H15 SING N N 33 2JF C15 H16 SING N N 34 2JF C15 H17 SING N N 35 2JF C16 H18 SING N N 36 2JF C21 H19 SING N N 37 2JF C21 H20 SING N N 38 2JF C21 H21 SING N N 39 2JF C17 H22 SING N N 40 2JF C17 H23 SING N N 41 2JF C17 H24 SING N N 42 2JF C H25 SING N N 43 # 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 2JF SMILES ACDLabs 12.01 "O=CC(N)COC(=O)CCCNC(=O)C(O)CC(C)C" 2JF InChI InChI 1.03 "InChI=1S/C13H24N2O5/c1-9(2)6-11(17)13(19)15-5-3-4-12(18)20-8-10(14)7-16/h7,9-11,17H,3-6,8,14H2,1-2H3,(H,15,19)/t10-,11+/m1/s1" 2JF InChIKey InChI 1.03 GRIOOHXHRRRAIS-MNOVXSKESA-N 2JF SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](O)C(=O)NCCCC(=O)OC[C@H](N)C=O" 2JF SMILES CACTVS 3.385 "CC(C)C[CH](O)C(=O)NCCCC(=O)OC[CH](N)C=O" 2JF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)NCCCC(=O)OC[C@@H](C=O)N)O" 2JF SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NCCCC(=O)OCC(C=O)N)O" # 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 2JF "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate" 2JF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-2-azanyl-3-oxidanylidene-propyl] 4-[[(2S)-4-methyl-2-oxidanyl-pentanoyl]amino]butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2JF "Create component" 2013-10-29 RCSB 2JF "Initial release" 2014-02-19 RCSB #