data_4U7 # _chem_comp.id 4U7 _chem_comp.name "[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 B F2 N O5" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2011-06-28 _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 242.006 _chem_comp.one_letter_code A _chem_comp.three_letter_code 4U7 _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 3SKK _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 4U7 B1 B1 B -1 1 N N N 24.316 -16.209 -5.408 4.335 -0.008 0.020 B1 4U7 1 4U7 C1 C1 C 0 1 N N S 25.316 -10.222 -5.357 -2.020 0.168 -0.348 C1 4U7 2 4U7 F1 F1 F 0 1 N N N 26.495 -8.439 -6.340 -2.272 -1.405 1.437 F1 4U7 3 4U7 N1 N1 N 0 1 N N N 25.639 -9.678 -4.073 -2.008 0.288 -1.812 N1 4U7 4 4U7 O1 O1 O 0 1 N N N 23.607 -9.688 -6.948 -4.272 1.174 -0.456 O1 4U7 5 4U7 C2 C2 C 0 1 N N N 23.991 -9.676 -5.747 -3.120 1.029 0.218 C2 4U7 6 4U7 F2 F2 F 0 1 N N N 27.495 -10.383 -6.143 -3.493 -1.713 -0.470 F2 4U7 7 4U7 O2 O2 O 0 1 N N N 25.070 -16.250 -4.255 5.343 -0.713 -0.577 O2 4U7 8 4U7 C3 C3 C 0 1 N N N 25.288 -11.714 -5.294 -0.673 0.629 0.212 C3 4U7 9 4U7 O3 O3 O 0 1 N N N 23.127 -16.871 -5.161 4.366 -0.223 1.370 O3 4U7 10 4U7 C4 C4 C 0 1 N N N 25.178 -12.531 -6.541 0.455 -0.160 -0.456 C4 4U7 11 4U7 O4 O4 O 0 1 N N N 24.949 -16.938 -6.397 4.501 1.326 -0.233 O4 4U7 12 4U7 C5 C5 C 0 1 N N N 25.267 -14.019 -6.384 1.802 0.301 0.104 C5 4U7 13 4U7 O5 O5 O 0 1 N N N 23.272 -9.177 -4.848 -2.965 1.588 1.277 O5 4U7 14 4U7 C6 C6 C 0 1 N N N 24.105 -14.790 -5.817 2.929 -0.489 -0.564 C6 4U7 15 4U7 C9 C9 C 0 1 N N N 26.340 -9.763 -6.333 -2.261 -1.291 0.042 C9 4U7 16 4U7 H1N1 H1N1 H 0 0 N N N 25.655 -8.680 -4.128 -1.850 1.243 -2.096 H1N1 4U7 17 4U7 H2N1 H2N1 H 0 0 N N N 24.950 -9.964 -3.407 -1.322 -0.329 -2.220 H2N1 4U7 18 4U7 HO2 HO2 H 0 1 N N N 25.894 -15.801 -4.399 5.381 -0.608 -1.537 HO2 4U7 19 4U7 H13 H13 H 0 1 N N N 26.235 -12.013 -4.822 -0.540 1.692 0.010 H13 4U7 20 4U7 H23 H23 H 0 1 N N N 24.408 -11.973 -4.687 -0.648 0.458 1.288 H23 4U7 21 4U7 HO3 HO3 H 0 1 N N N 22.588 -16.857 -5.943 3.677 0.248 1.859 HO3 4U7 22 4U7 H14 H14 H 0 1 N N N 26.003 -12.226 -7.202 0.322 -1.224 -0.255 H14 4U7 23 4U7 H24 H24 H 0 1 N N N 24.197 -12.311 -6.986 0.431 0.011 -1.532 H24 4U7 24 4U7 HO4 HO4 H 0 1 N N N 25.779 -16.528 -6.611 5.336 1.687 0.095 HO4 4U7 25 4U7 H15 H15 H 0 1 N N N 25.436 -14.422 -7.393 1.934 1.364 -0.098 H15 4U7 26 4U7 H25 H25 H 0 1 N N N 26.114 -14.203 -5.707 1.826 0.129 1.180 H25 4U7 27 4U7 H16 H16 H 0 1 N N N 23.783 -14.250 -4.915 2.905 -0.317 -1.640 H16 4U7 28 4U7 H26 H26 H 0 1 N N N 23.328 -14.802 -6.596 2.797 -1.552 -0.363 H26 4U7 29 4U7 H9 H9 H 0 1 N N N 25.964 -10.035 -7.330 -1.466 -1.913 -0.367 H9 4U7 30 4U7 H151 H151 H 0 0 N N N 22.751 -9.282 -7.011 -4.948 1.735 -0.053 H151 4U7 31 # 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 4U7 B1 O3 SING N N 1 4U7 B1 O2 SING N N 2 4U7 C1 C3 SING N N 3 4U7 C1 N1 SING N N 4 4U7 F1 C9 SING N N 5 4U7 N1 H1N1 SING N N 6 4U7 N1 H2N1 SING N N 7 4U7 O1 C2 SING N N 8 4U7 C2 C1 SING N N 9 4U7 C2 O5 DOUB N N 10 4U7 O2 HO2 SING N N 11 4U7 C3 H13 SING N N 12 4U7 C3 H23 SING N N 13 4U7 O3 HO3 SING N N 14 4U7 C4 C5 SING N N 15 4U7 C4 C3 SING N N 16 4U7 C4 H14 SING N N 17 4U7 C4 H24 SING N N 18 4U7 O4 B1 SING N N 19 4U7 O4 HO4 SING N N 20 4U7 C5 C6 SING N N 21 4U7 C5 H15 SING N N 22 4U7 C5 H25 SING N N 23 4U7 C6 B1 SING N N 24 4U7 C6 H16 SING N N 25 4U7 C6 H26 SING N N 26 4U7 C9 F2 SING N N 27 4U7 C9 C1 SING N N 28 4U7 C9 H9 SING N N 29 4U7 O1 H151 SING N N 30 # 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 4U7 SMILES ACDLabs 12.01 "FC(F)C(N)(C(=O)O)CCCC[B-](O)(O)O" 4U7 InChI InChI 1.03 "InChI=1S/C7H15BF2NO5/c9-5(10)7(11,6(12)13)3-1-2-4-8(14,15)16/h5,14-16H,1-4,11H2,(H,12,13)/q-1/t7-/m1/s1" 4U7 InChIKey InChI 1.03 MBESMFYYLXWNTB-SSDOTTSWSA-N 4U7 SMILES_CANONICAL CACTVS 3.370 "N[C@](CCCC[B-](O)(O)O)(C(F)F)C(O)=O" 4U7 SMILES CACTVS 3.370 "N[C](CCCC[B-](O)(O)O)(C(F)F)C(O)=O" 4U7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[B-](CCCC[C@@](C(F)F)(C(=O)O)N)(O)(O)O" 4U7 SMILES "OpenEye OEToolkits" 1.7.2 "[B-](CCCCC(C(F)F)(C(=O)O)N)(O)(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 4U7 "SYSTEMATIC NAME" ACDLabs 12.01 "[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)" 4U7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(5S)-5-azanyl-5-[bis(fluoranyl)methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4U7 "Create component" 2011-06-28 RCSB 4U7 "Other modification" 2011-07-12 RCSB #