data_BQ7 # _chem_comp.id BQ7 _chem_comp.name "(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 F2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-16 _chem_comp.pdbx_modified_date 2014-05-02 _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 201.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQ7 _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 4c5r _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 BQ7 C C C 0 1 N N N 13.663 20.303 -34.728 2.581 0.105 -0.147 C BQ7 1 BQ7 N N N 0 1 N N N 11.063 21.436 -34.467 0.490 -1.906 -0.699 N BQ7 2 BQ7 O O O 0 1 N N N 14.205 19.359 -34.113 3.490 1.005 0.260 O BQ7 3 BQ7 O1 O1 O 0 1 N N N 13.944 21.521 -34.606 2.918 -0.818 -0.850 O1 BQ7 4 BQ7 CA CA C 0 1 N N N 12.589 19.914 -35.762 1.142 0.243 0.278 CA BQ7 5 BQ7 CB CB C 0 1 N N S 11.429 20.963 -35.830 0.241 -0.459 -0.740 CB BQ7 6 BQ7 CG CG C 0 1 Y N N 11.666 22.182 -36.764 -1.203 -0.189 -0.402 CG BQ7 7 BQ7 FR FR F 0 1 N N N 13.164 19.708 -36.943 0.970 -0.343 1.536 FR BQ7 8 BQ7 FS FS F 0 1 N N N 12.105 18.729 -35.392 0.803 1.598 0.344 FS BQ7 9 BQ7 CZ CZ C 0 1 Y N N 11.987 24.381 -38.493 -3.852 0.306 0.218 CZ BQ7 10 BQ7 CD1 CD1 C 0 1 Y N N 12.386 23.317 -36.346 -1.904 0.782 -1.092 CD1 BQ7 11 BQ7 CD2 CD2 C 0 1 Y N N 11.086 22.178 -38.035 -1.828 -0.917 0.594 CD2 BQ7 12 BQ7 CE1 CE1 C 0 1 Y N N 12.547 24.404 -37.212 -3.228 1.030 -0.782 CE1 BQ7 13 BQ7 CE2 CE2 C 0 1 Y N N 11.254 23.262 -38.902 -3.152 -0.669 0.903 CE2 BQ7 14 BQ7 HN HN H 0 1 N N N 10.322 22.104 -34.533 1.453 -2.113 -0.919 HN BQ7 15 BQ7 HNA HNA H 0 1 N N N 10.763 20.659 -33.914 0.233 -2.293 0.197 HNA BQ7 16 BQ7 HO HO H 0 1 N N N 14.872 19.702 -33.530 4.402 0.873 -0.035 HO BQ7 17 BQ7 HB HB H 0 1 N N N 10.555 20.430 -36.233 0.457 -0.081 -1.739 HB BQ7 18 BQ7 HZ HZ H 0 1 N N N 12.119 25.220 -39.161 -4.886 0.500 0.460 HZ BQ7 19 BQ7 HD1 HD1 H 0 1 N N N 12.815 23.349 -35.355 -1.418 1.347 -1.873 HD1 BQ7 20 BQ7 HD2 HD2 H 0 1 N N N 10.501 21.327 -38.352 -1.281 -1.678 1.130 HD2 BQ7 21 BQ7 HE1 HE1 H 0 1 N N N 13.108 25.268 -36.888 -3.775 1.792 -1.318 HE1 BQ7 22 BQ7 HE2 HE2 H 0 1 N N N 10.817 23.235 -39.889 -3.639 -1.234 1.684 HE2 BQ7 23 # 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 BQ7 CA C SING N N 1 BQ7 C O1 DOUB N N 2 BQ7 C O SING N N 3 BQ7 CB N SING N N 4 BQ7 N HN SING N N 5 BQ7 N HNA SING N N 6 BQ7 O HO SING N N 7 BQ7 FR CA SING N N 8 BQ7 CB CA SING N N 9 BQ7 CA FS SING N N 10 BQ7 CG CB SING N N 11 BQ7 CB HB SING N N 12 BQ7 CD2 CG DOUB Y N 13 BQ7 CG CD1 SING Y N 14 BQ7 CE2 CZ DOUB Y N 15 BQ7 CZ CE1 SING Y N 16 BQ7 CZ HZ SING N N 17 BQ7 CE1 CD1 DOUB Y N 18 BQ7 CD1 HD1 SING N N 19 BQ7 CE2 CD2 SING Y N 20 BQ7 CD2 HD2 SING N N 21 BQ7 CE1 HE1 SING N N 22 BQ7 CE2 HE2 SING N N 23 # 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 BQ7 SMILES ACDLabs 12.01 "O=C(O)C(F)(F)C(N)c1ccccc1" BQ7 InChI InChI 1.03 "InChI=1S/C9H9F2NO2/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m0/s1" BQ7 InChIKey InChI 1.03 RNXZEHZGLUONSK-ZETCQYMHSA-N BQ7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](c1ccccc1)C(F)(F)C(O)=O" BQ7 SMILES CACTVS 3.385 "N[CH](c1ccccc1)C(F)(F)C(O)=O" BQ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@@H](C(C(=O)O)(F)F)N" BQ7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(C(C(=O)O)(F)F)N" # 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 BQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid" BQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-azanyl-2,2-bis(fluoranyl)-3-phenyl-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 BQ7 "Create component" 2013-09-16 EBI BQ7 "Initial release" 2014-05-07 RCSB #