data_9DT # _chem_comp.id 9DT _chem_comp.name "(2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-11 _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 197.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9DT _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 5NX2 _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.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 9DT C C36 C 0 1 N N N Y N Y -15.574 28.484 6.498 2.759 -0.102 -0.183 C36 9DT 1 9DT CA C38 C 0 1 N N S Y N N -16.599 28.623 7.681 1.328 -0.225 0.275 C38 9DT 2 9DT C39 C39 C 0 1 N N N N N N -16.829 30.110 8.061 1.165 -1.502 1.101 C39 9DT 3 9DT C40 C40 C 0 1 N N N N N N -16.079 27.882 8.954 0.406 -0.286 -0.945 C40 9DT 4 9DT C41 C41 C 0 1 Y N N N N N -14.574 27.590 8.948 -1.030 -0.285 -0.489 C41 9DT 5 9DT C42 C42 C 0 1 Y N N N N N -14.102 26.340 8.529 -1.704 -1.481 -0.326 C42 9DT 6 9DT C43 C43 C 0 1 Y N N N N N -12.732 26.081 8.518 -3.022 -1.481 0.093 C43 9DT 7 9DT C44 C44 C 0 1 Y N N N N N -11.825 27.059 8.921 -3.667 -0.285 0.348 C44 9DT 8 9DT C45 C45 C 0 1 Y N N N N N -12.287 28.305 9.335 -2.995 0.912 0.186 C45 9DT 9 9DT C46 C46 C 0 1 Y N N N N N -13.653 28.569 9.347 -1.673 0.913 -0.228 C46 9DT 10 9DT F47 F47 F 0 1 N N N N N N -14.077 29.786 9.753 -1.014 2.082 -0.383 F47 9DT 11 9DT N N48 N 0 1 N N N Y Y N -17.902 28.036 7.278 0.975 0.939 1.098 N48 9DT 12 9DT O O37 O 0 1 N N N Y N Y -14.763 29.379 6.279 3.080 -0.501 -1.277 O37 9DT 13 9DT H1 H2 H 0 1 N N N N N N -17.550 30.170 8.890 1.822 -1.459 1.970 H2 9DT 14 9DT H3 H3 H 0 1 N N N N N N -15.875 30.561 8.372 0.131 -1.592 1.432 H3 9DT 15 9DT H4 H4 H 0 1 N N N N N N -17.225 30.654 7.191 1.427 -2.366 0.490 H4 9DT 16 9DT H5 H5 H 0 1 N N N N N N -16.305 28.506 9.831 0.586 0.581 -1.580 H5 9DT 17 9DT H6 H6 H 0 1 N N N N N N -16.615 26.925 9.037 0.608 -1.197 -1.508 H6 9DT 18 9DT H7 H7 H 0 1 N N N N N N -14.799 25.577 8.215 -1.201 -2.416 -0.525 H7 9DT 19 9DT H8 H8 H 0 1 N N N N N N -12.371 25.116 8.195 -3.547 -2.415 0.220 H8 9DT 20 9DT H9 H9 H 0 1 N N N N N N -10.765 26.851 8.912 -4.696 -0.286 0.674 H9 9DT 21 9DT H10 H10 H 0 1 N N N N N N -11.586 29.066 9.646 -3.499 1.846 0.385 H10 9DT 22 9DT H H11 H 0 1 N N N Y Y N -18.555 28.124 8.030 1.527 0.966 1.942 H11 9DT 23 9DT H2 H12 H 0 1 N Y N Y Y N -18.251 28.520 6.475 1.075 1.796 0.574 H12 9DT 24 9DT OXT OXT O 0 1 N Y N Y N Y -15.605 27.368 5.745 3.675 0.456 0.623 OXT 9DT 25 9DT HXT H1 H 0 1 N Y N Y N Y -14.932 27.418 5.076 4.580 0.513 0.286 H1 9DT 26 # 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 9DT O C DOUB N N 1 9DT C CA SING N N 2 9DT N CA SING N N 3 9DT CA C39 SING N N 4 9DT CA C40 SING N N 5 9DT C43 C42 DOUB Y N 6 9DT C43 C44 SING Y N 7 9DT C42 C41 SING Y N 8 9DT C44 C45 DOUB Y N 9 9DT C41 C40 SING N N 10 9DT C41 C46 DOUB Y N 11 9DT C45 C46 SING Y N 12 9DT C46 F47 SING N N 13 9DT C39 H1 SING N N 14 9DT C39 H3 SING N N 15 9DT C39 H4 SING N N 16 9DT C40 H5 SING N N 17 9DT C40 H6 SING N N 18 9DT C42 H7 SING N N 19 9DT C43 H8 SING N N 20 9DT C44 H9 SING N N 21 9DT C45 H10 SING N N 22 9DT N H SING N N 23 9DT N H2 SING N N 24 9DT C OXT SING N N 25 9DT OXT HXT SING N N 26 # 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 9DT InChI InChI 1.03 "InChI=1S/C10H12FNO2/c1-10(12,9(13)14)6-7-4-2-3-5-8(7)11/h2-5H,6,12H2,1H3,(H,13,14)/t10-/m0/s1" 9DT InChIKey InChI 1.03 MXECDVKIKUSSNC-JTQLQIEISA-N 9DT SMILES_CANONICAL CACTVS 3.385 "C[C@](N)(Cc1ccccc1F)C(O)=O" 9DT SMILES CACTVS 3.385 "C[C](N)(Cc1ccccc1F)C(O)=O" 9DT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@](Cc1ccccc1F)(C(=O)O)N" 9DT SMILES "OpenEye OEToolkits" 2.0.6 "CC(Cc1ccccc1F)(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 9DT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-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 9DT "Create component" 2017-05-11 EBI 9DT "Initial release" 2017-06-14 RCSB 9DT "Modify backbone" 2023-11-03 PDBE #