data_4H0 # _chem_comp.id 4H0 _chem_comp.name "(3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 F4 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-13 _chem_comp.pdbx_modified_date 2023-11-03 _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 295.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H0 _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 4HVA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4H0 N N N 0 1 N N N Y Y N 5.020 -1.306 39.344 4.158 1.489 0.884 N 4H0 1 4H0 CA CA C 0 1 N N S Y N N 3.609 -1.684 39.341 3.171 0.742 0.092 CA 4H0 2 4H0 CB CB C 0 1 N N N N N N 2.813 -1.075 38.192 3.637 -0.707 -0.067 CB 4H0 3 4H0 CG CG C 0 1 N N N N N N 2.592 0.393 38.404 4.907 -0.741 -0.877 CG 4H0 4 4H0 OD1 OD1 O 0 1 N N N N N N 2.674 1.192 37.500 5.391 0.289 -1.285 OD1 4H0 5 4H0 OD2 OD2 O 0 1 N N N N N N 2.372 0.748 39.517 5.501 -1.914 -1.145 OD2 4H0 6 4H0 C C C 0 1 N N N Y N Y 3.314 -3.142 39.429 1.839 0.767 0.795 C 4H0 7 4H0 O O O 0 1 N N N Y N Y 2.270 -3.607 39.124 1.774 1.102 1.954 O 4H0 8 4H0 C5 C5 C 0 1 N N N N N N 4.390 -4.020 39.901 0.587 0.376 0.053 C5 4H0 9 4H0 H H H 0 1 N N N Y Y N 5.099 -0.311 39.282 4.268 1.082 1.801 H 4H0 10 4H0 HA HA H 0 1 N N N Y N N 3.179 -1.243 40.252 3.072 1.202 -0.891 HA 4H0 11 4H0 HB2 HB2 H 0 1 N N N N N N 3.367 -1.223 37.253 3.821 -1.139 0.917 HB2 4H0 12 4H0 HB3 HB3 H 0 1 N N N N N N 1.837 -1.579 38.125 2.865 -1.283 -0.577 HB3 4H0 13 4H0 HD2 HD2 H 0 1 N N N N N N 2.285 1.694 39.537 6.314 -1.885 -1.668 HD2 4H0 14 4H0 H2 H2 H 0 1 N Y N Y Y N 5.448 -1.622 40.191 5.043 1.541 0.403 H2 4H0 15 4H0 O4 O4 O 0 1 N Y N N N N 4.404 -4.031 41.331 -0.538 0.481 0.927 O4 4H0 16 4H0 H5 H5 H 0 1 N N N N N N 4.220 -5.041 39.528 0.448 1.040 -0.800 H5 4H0 17 4H0 H8 H8 H 0 1 N N N N N N 5.356 -3.649 39.528 0.680 -0.652 -0.299 H8 4H0 18 4H0 C6 C6 C 0 1 Y Y N N N N 4.406 -4.939 41.644 -1.754 0.160 0.410 C6 4H0 19 4H0 C7 C7 C 0 1 Y Y N N N N 3.148 -5.826 41.644 -2.219 -1.145 0.483 C7 4H0 20 4H0 C8 C8 C 0 1 Y Y N N N N 3.287 -7.360 41.644 -3.458 -1.469 -0.045 C8 4H0 21 4H0 C9 C9 C 0 1 Y Y N N N N 4.685 -8.006 41.644 -4.233 -0.492 -0.646 C9 4H0 22 4H0 C10 C10 C 0 1 Y Y N N N N 5.944 -7.119 41.644 -3.771 0.811 -0.720 C10 4H0 23 4H0 C11 C11 C 0 1 Y Y N N N N 5.804 -5.585 41.644 -2.535 1.140 -0.188 C11 4H0 24 4H0 F1 F1 F 0 1 N Y N N N N 1.796 -5.201 41.644 -1.463 -2.100 1.069 F1 4H0 25 4H0 F2 F2 F 0 1 N Y N N N N 2.069 -8.218 41.644 -3.911 -2.740 0.026 F2 4H0 26 4H0 H9 H9 H 0 1 N Y N N N N 4.783 -9.082 41.644 -5.198 -0.746 -1.057 H9 4H0 27 4H0 F3 F3 F 0 1 N Y N N N N 7.296 -7.744 41.644 -4.528 1.763 -1.307 F3 4H0 28 4H0 F4 F4 F 0 1 N Y N N N N 7.022 -4.726 41.644 -2.087 2.413 -0.256 F4 4H0 29 # 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 4H0 N H SING N N 1 4H0 N H2 SING N N 2 4H0 CA N SING N N 3 4H0 CA C SING N N 4 4H0 CA HA SING N N 5 4H0 CB CA SING N N 6 4H0 CB CG SING N N 7 4H0 CB HB2 SING N N 8 4H0 CB HB3 SING N N 9 4H0 CG OD2 SING N N 10 4H0 OD1 CG DOUB N N 11 4H0 OD2 HD2 SING N N 12 4H0 C C5 SING N N 13 4H0 O C DOUB N N 14 4H0 C5 O4 SING N N 15 4H0 C5 H5 SING N N 16 4H0 C5 H8 SING N N 17 4H0 O4 C6 SING N N 18 4H0 C6 C7 SING Y N 19 4H0 C7 C8 DOUB Y N 20 4H0 C8 C9 SING Y N 21 4H0 C9 C10 DOUB Y N 22 4H0 C10 C11 SING Y N 23 4H0 C6 C11 DOUB Y N 24 4H0 C7 F1 SING N N 25 4H0 C8 F2 SING N N 26 4H0 C9 H9 SING N N 27 4H0 C10 F3 SING N N 28 4H0 C11 F4 SING N N 29 # 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 4H0 SMILES ACDLabs 12.01 "O=C(O)CC(C(=O)COc1c(F)c(F)cc(F)c1F)N" 4H0 InChI InChI 1.03 "InChI=1S/C11H9F4NO4/c12-4-1-5(13)10(15)11(9(4)14)20-3-7(17)6(16)2-8(18)19/h1,6H,2-3,16H2,(H,18,19)/t6-/m0/s1" 4H0 InChIKey InChI 1.03 JCOKYDOKWNICJE-LURJTMIESA-N 4H0 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F" 4H0 SMILES CACTVS 3.370 "N[CH](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F" 4H0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c(c(c(c1F)F)OCC(=O)C(CC(=O)O)N)F)F" 4H0 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c(c(c(c1F)F)OCC(=O)C(CC(=O)O)N)F)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 4H0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid" 4H0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanyl-4-oxidanylidene-5-[2,3,5,6-tetrakis(fluoranyl)phenoxy]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 4H0 "Create component" 2012-12-13 ? 4H0 "Modify component atom id" 2012-12-17 ? 4H0 "Initial release" 2013-03-20 RCSB 4H0 "Modify backbone" 2023-11-03 PDBE #