data_4KF # _chem_comp.id 4KF _chem_comp.name "(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-27 _chem_comp.pdbx_modified_date 2015-05-22 _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 339.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KF _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 4Z1L _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 4KF C4 C1 C 0 1 Y N N 60.419 -139.427 43.800 -3.024 1.310 0.493 C4 4KF 1 4KF C5 C2 C 0 1 Y N N 60.654 -140.366 42.821 -2.200 0.859 -0.520 C5 4KF 2 4KF C6 C3 C 0 1 N N N 61.780 -140.446 42.043 -0.966 1.640 -0.890 C6 4KF 3 4KF C8 C4 C 0 1 N N N 62.490 -138.304 41.191 1.384 1.728 -0.253 C8 4KF 4 4KF C10 C5 C 0 1 N N S 63.003 -136.045 42.135 2.865 -0.208 0.203 C10 4KF 5 4KF C13 C6 C 0 1 N N S 63.968 -134.907 42.051 3.967 -0.739 1.123 C13 4KF 6 4KF C15 C7 C 0 1 N N N 63.372 -133.732 42.784 4.281 -2.191 0.756 C15 4KF 7 4KF C20 C8 C 0 1 Y N N 58.548 -141.354 43.297 -3.642 -1.029 -0.854 C20 4KF 8 4KF C22 C9 C 0 1 N N N 57.788 -143.228 44.057 -5.135 -2.859 -1.126 C22 4KF 9 4KF C11 C10 C 0 1 N N N 62.961 -136.445 43.572 3.332 -0.275 -1.229 C11 4KF 10 4KF O12 O1 O 0 1 N N N 61.944 -136.274 44.220 4.432 -0.703 -1.487 O12 4KF 11 4KF C14 C11 C 0 1 N N N 64.226 -134.514 40.623 3.493 -0.671 2.576 C14 4KF 12 4KF C16 C12 C 0 1 N N N 62.065 -133.351 42.184 5.466 -2.682 1.591 C16 4KF 13 4KF C9 C13 C 0 1 N N R 63.499 -137.189 41.283 2.551 1.244 0.569 C9 4KF 14 4KF O17 O2 O 0 1 N N N 64.665 -137.665 41.867 3.693 2.060 0.303 O17 4KF 15 4KF O18 O3 O 0 1 N N N 61.593 -138.254 40.377 1.540 2.619 -1.060 O18 4KF 16 4KF N7 N1 N 0 1 N N N 62.636 -139.284 42.042 0.168 1.170 -0.091 N7 4KF 17 4KF C19 C14 C 0 1 Y N N 59.705 -141.322 42.583 -2.506 -0.308 -1.194 C19 4KF 18 4KF C1 C15 C 0 1 Y N N 59.246 -139.453 44.528 -4.161 0.592 0.837 C1 4KF 19 4KF O2 O4 O 0 1 N N N 59.062 -138.508 45.472 -4.968 1.034 1.837 O2 4KF 20 4KF C3 C16 C 0 1 N N N 57.919 -138.501 46.321 -6.121 0.245 2.136 C3 4KF 21 4KF C23 C17 C 0 1 Y N N 58.317 -140.431 44.269 -4.473 -0.576 0.158 C23 4KF 22 4KF O21 O5 O 0 1 N N N 57.651 -142.292 43.028 -3.944 -2.174 -1.521 O21 4KF 23 4KF H1 H1 H 0 1 N N N 61.157 -138.665 44.000 -2.781 2.220 1.022 H1 4KF 24 4KF H2 H2 H 0 1 N N N 61.460 -140.628 41.007 -0.749 1.497 -1.949 H2 4KF 25 4KF H3 H3 H 0 1 N N N 62.374 -141.301 42.399 -1.134 2.699 -0.694 H3 4KF 26 4KF H4 H4 H 0 1 N N N 62.006 -135.726 41.797 1.968 -0.816 0.321 H4 4KF 27 4KF H5 H5 H 0 1 N N N 64.917 -135.193 42.529 4.864 -0.132 1.004 H5 4KF 28 4KF H6 H6 H 0 1 N N N 63.220 -134.003 43.839 3.410 -2.814 0.959 H6 4KF 29 4KF H7 H7 H 0 1 N N N 64.062 -132.878 42.720 4.533 -2.252 -0.303 H7 4KF 30 4KF H8 H8 H 0 1 N N N 57.070 -144.048 43.906 -5.258 -3.754 -1.736 H8 4KF 31 4KF H9 H9 H 0 1 N N N 58.811 -143.631 44.052 -5.059 -3.143 -0.076 H9 4KF 32 4KF H10 H10 H 0 1 N N N 57.590 -142.742 45.024 -5.994 -2.204 -1.264 H10 4KF 33 4KF H12 H12 H 0 1 N N N 64.938 -133.676 40.596 3.269 0.363 2.837 H12 4KF 34 4KF H13 H13 H 0 1 N N N 64.647 -135.371 40.077 2.596 -1.279 2.695 H13 4KF 35 4KF H14 H14 H 0 1 N N N 63.281 -134.207 40.151 4.278 -1.050 3.232 H14 4KF 36 4KF H15 H15 H 0 1 N N N 61.646 -132.493 42.731 5.690 -3.717 1.330 H15 4KF 37 4KF H16 H16 H 0 1 N N N 62.212 -133.076 41.129 6.337 -2.059 1.388 H16 4KF 38 4KF H17 H17 H 0 1 N N N 61.370 -134.202 42.248 5.214 -2.621 2.650 H17 4KF 39 4KF H18 H18 H 0 1 N N N 63.703 -136.812 40.270 2.299 1.305 1.628 H18 4KF 40 4KF H19 H19 H 0 1 N N N 65.301 -136.962 41.925 3.974 2.054 -0.622 H19 4KF 41 4KF H20 H20 H 0 1 N N N 63.370 -139.227 42.719 0.044 0.457 0.554 H20 4KF 42 4KF H21 H21 H 0 1 N N N 59.877 -142.063 41.816 -1.861 -0.658 -1.986 H21 4KF 43 4KF H22 H22 H 0 1 N N N 57.978 -137.645 47.009 -6.677 0.709 2.951 H22 4KF 44 4KF H23 H23 H 0 1 N N N 57.009 -138.417 45.709 -6.757 0.181 1.253 H23 4KF 45 4KF H24 H24 H 0 1 N N N 57.887 -139.436 46.900 -5.809 -0.756 2.433 H24 4KF 46 4KF H25 H25 H 0 1 N N N 57.400 -140.467 44.839 -5.357 -1.136 0.424 H25 4KF 47 4KF O1 O6 O 0 1 N N N 64.114 -136.936 44.029 2.525 0.142 -2.217 O1 4KF 48 4KF H11 H11 H 0 1 N N N 64.028 -137.138 44.953 2.868 0.079 -3.120 H11 4KF 49 # 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 4KF O18 C8 DOUB N N 1 4KF C14 C13 SING N N 2 4KF C8 C9 SING N N 3 4KF C8 N7 SING N N 4 4KF C9 O17 SING N N 5 4KF C9 C10 SING N N 6 4KF N7 C6 SING N N 7 4KF C6 C5 SING N N 8 4KF C13 C10 SING N N 9 4KF C13 C15 SING N N 10 4KF C10 C11 SING N N 11 4KF C16 C15 SING N N 12 4KF C19 C5 DOUB Y N 13 4KF C19 C20 SING Y N 14 4KF C5 C4 SING Y N 15 4KF O21 C20 SING N N 16 4KF O21 C22 SING N N 17 4KF C20 C23 DOUB Y N 18 4KF C11 O12 DOUB N N 19 4KF C4 C1 DOUB Y N 20 4KF C23 C1 SING Y N 21 4KF C1 O2 SING N N 22 4KF O2 C3 SING N N 23 4KF C4 H1 SING N N 24 4KF C6 H2 SING N N 25 4KF C6 H3 SING N N 26 4KF C10 H4 SING N N 27 4KF C13 H5 SING N N 28 4KF C15 H6 SING N N 29 4KF C15 H7 SING N N 30 4KF C22 H8 SING N N 31 4KF C22 H9 SING N N 32 4KF C22 H10 SING N N 33 4KF C14 H12 SING N N 34 4KF C14 H13 SING N N 35 4KF C14 H14 SING N N 36 4KF C16 H15 SING N N 37 4KF C16 H16 SING N N 38 4KF C16 H17 SING N N 39 4KF C9 H18 SING N N 40 4KF O17 H19 SING N N 41 4KF N7 H20 SING N N 42 4KF C19 H21 SING N N 43 4KF C3 H22 SING N N 44 4KF C3 H23 SING N N 45 4KF C3 H24 SING N N 46 4KF C23 H25 SING N N 47 4KF C11 O1 SING N N 48 4KF O1 H11 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 4KF SMILES ACDLabs 12.01 "c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC" 4KF InChI InChI 1.03 "InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1" 4KF InChIKey InChI 1.03 JPJPTFSEVLSNJM-NZVBXONLSA-N 4KF SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O" 4KF SMILES CACTVS 3.385 "CC[CH](C)[CH]([CH](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O" 4KF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O" 4KF SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)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 4KF "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid" 4KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3S)-2-[(1R)-2-[(3,5-dimethoxyphenyl)methylamino]-1-oxidanyl-2-oxidanylidene-ethyl]-3-methyl-pentanoic 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 4KF "Create component" 2015-03-27 EBI 4KF "Initial release" 2015-05-27 RCSB #