data_FB5 # _chem_comp.id FB5 _chem_comp.name "2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H14 B F2 N O4" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-27 _chem_comp.pdbx_modified_date 2011-07-15 _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 224.998 _chem_comp.one_letter_code A _chem_comp.three_letter_code FB5 _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 3SL0 _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 FB5 B1 B1 B 0 1 N N N 41.824 -15.134 23.772 4.634 0.002 0.031 B1 FB5 1 FB5 F1 F1 F 0 1 N N N 34.620 -17.685 26.466 -1.933 1.255 -1.587 F1 FB5 2 FB5 N1 N1 N 0 1 N N N 35.604 -17.433 22.948 -1.702 -0.099 1.820 N1 FB5 3 FB5 O1 O1 O 0 1 N N N 42.129 -15.210 22.436 4.793 -1.373 -0.284 O1 FB5 4 FB5 C2 C2 C 0 1 N N N 35.162 -15.969 24.585 -2.799 -1.040 -0.134 C2 FB5 5 FB5 F2 F2 F 0 1 N N N 34.806 -19.445 25.114 -3.169 1.758 0.267 F2 FB5 6 FB5 O2 O2 O 0 1 N N N 42.803 -15.153 24.727 5.726 0.897 -0.121 O2 FB5 7 FB5 C3 C3 C 0 1 N N S 35.748 -17.396 24.399 -1.701 -0.129 0.351 C3 FB5 8 FB5 O3 O3 O 0 1 N N N 35.305 -15.359 25.637 -3.957 -1.113 0.540 O3 FB5 9 FB5 C4 C4 C 0 1 N N N 39.531 -16.256 24.421 2.124 -0.316 -0.051 C4 FB5 10 FB5 O4 O4 O 0 1 N N N 34.463 -15.383 23.547 -2.637 -1.705 -1.130 O4 FB5 11 FB5 C5 C5 C 0 1 N N N 40.307 -14.981 24.232 3.248 0.535 0.543 C5 FB5 12 FB5 C6 C6 C 0 1 N N N 37.150 -17.132 24.978 -0.351 -0.648 -0.147 C6 FB5 13 FB5 C7 C7 C 0 1 N N N 34.698 -18.120 25.212 -1.935 1.283 -0.188 C7 FB5 14 FB5 C8 C8 C 0 1 N N N 38.033 -16.184 24.186 0.774 0.203 0.447 C8 FB5 15 FB5 HN1 HN1 H 0 1 N N N 35.938 -18.309 22.602 -1.550 -1.021 2.200 HN1 FB5 16 FB5 HN1A HN1A H 0 0 N N N 34.640 -17.325 22.706 -1.017 0.554 2.169 HN1A FB5 17 FB5 HO1 HO1 H 0 1 N N N 43.069 -15.298 22.330 5.680 -1.606 -0.590 HO1 FB5 18 FB5 HO2 HO2 H 0 1 N N N 42.407 -15.092 25.588 6.536 0.477 -0.441 HO2 FB5 19 FB5 HO3 HO3 H 0 1 N N N 34.881 -14.512 25.572 -4.632 -1.711 0.191 HO3 FB5 20 FB5 H4 H4 H 0 1 N N N 39.681 -16.575 25.463 2.158 -0.255 -1.139 H4 FB5 21 FB5 H4A H4A H 0 1 N N N 39.936 -16.990 23.709 2.251 -1.354 0.258 H4A FB5 22 FB5 H5 H5 H 0 1 N N N 40.312 -14.457 25.199 3.214 0.474 1.630 H5 FB5 23 FB5 H5A H5A H 0 1 N N N 39.789 -14.397 23.457 3.121 1.572 0.233 H5A FB5 24 FB5 H6 H6 H 0 1 N N N 37.014 -16.694 25.978 -0.223 -1.686 0.162 H6 FB5 25 FB5 H6A H6A H 0 1 N N N 37.671 -18.100 25.028 -0.317 -0.587 -1.235 H6A FB5 26 FB5 H7 H7 H 0 1 N N N 33.727 -17.865 24.762 -1.140 1.942 0.162 H7 FB5 27 FB5 H8 H8 H 0 1 N N N 37.718 -15.163 24.446 0.740 0.142 1.535 H8 FB5 28 FB5 H8A H8A H 0 1 N N N 37.866 -16.407 23.122 0.646 1.240 0.137 H8A FB5 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 FB5 O1 B1 SING N N 1 FB5 B1 C5 SING N N 2 FB5 B1 O2 SING N N 3 FB5 C7 F1 SING N N 4 FB5 N1 C3 SING N N 5 FB5 N1 HN1 SING N N 6 FB5 N1 HN1A SING N N 7 FB5 O1 HO1 SING N N 8 FB5 O4 C2 DOUB N N 9 FB5 C3 C2 SING N N 10 FB5 C2 O3 SING N N 11 FB5 F2 C7 SING N N 12 FB5 O2 HO2 SING N N 13 FB5 C3 C6 SING N N 14 FB5 C3 C7 SING N N 15 FB5 O3 HO3 SING N N 16 FB5 C8 C4 SING N N 17 FB5 C5 C4 SING N N 18 FB5 C4 H4 SING N N 19 FB5 C4 H4A SING N N 20 FB5 C5 H5 SING N N 21 FB5 C5 H5A SING N N 22 FB5 C8 C6 SING N N 23 FB5 C6 H6 SING N N 24 FB5 C6 H6A SING N N 25 FB5 C7 H7 SING N N 26 FB5 C8 H8 SING N N 27 FB5 C8 H8A SING N N 28 # 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 FB5 SMILES ACDLabs 12.01 "FC(F)C(N)(C(=O)O)CCCCB(O)O" FB5 InChI InChI 1.03 "InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)/t7-/m1/s1" FB5 InChIKey InChI 1.03 QIYCLWKKKPVZJC-SSDOTTSWSA-N FB5 SMILES_CANONICAL CACTVS 3.370 "N[C@](CCCCB(O)O)(C(F)F)C(O)=O" FB5 SMILES CACTVS 3.370 "N[C](CCCCB(O)O)(C(F)F)C(O)=O" FB5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "B(CCCC[C@@](C(F)F)(C(=O)O)N)(O)O" FB5 SMILES "OpenEye OEToolkits" 1.7.2 "B(CCCCC(C(F)F)(C(=O)O)N)(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 FB5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine" FB5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-2-[bis(fluoranyl)methyl]-6-(dihydroxyboranyl)hexanoic 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 FB5 "Create component" 2011-06-27 RCSB FB5 "Other modification" 2011-07-12 RCSB #