data_1EE # _chem_comp.id 1EE _chem_comp.name "[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H28 B N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2013-01-02 _chem_comp.pdbx_modified_date 2013-03-15 _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 319.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EE _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 4IE3 _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 1EE O3 O3 O 0 1 N N N 35.064 88.948 72.069 0.928 -2.862 0.296 O3 1EE 1 1EE C1 C1 C 0 1 N N N 34.003 88.699 71.444 0.182 -1.931 -0.319 C1 1EE 2 1EE O2 O2 O 0 1 N N N 33.158 89.583 71.131 -0.381 -2.196 -1.355 O2 1EE 3 1EE C4 C4 C 0 1 N N R 33.726 87.266 71.051 0.048 -0.555 0.281 C4 1EE 4 1EE N5 N5 N 0 1 N N N 32.287 87.138 70.765 0.037 -0.659 1.746 N5 1EE 5 1EE C6 C6 C 0 1 N N N 34.486 86.873 69.785 1.230 0.311 -0.159 C6 1EE 6 1EE C7 C7 C 0 1 N N N 35.966 86.557 69.969 2.536 -0.328 0.317 C7 1EE 7 1EE C8 C8 C 0 1 N N N 36.589 86.088 68.642 3.718 0.538 -0.124 C8 1EE 8 1EE C9 C9 C 0 1 N N N 36.921 87.252 67.705 5.024 -0.101 0.353 C9 1EE 9 1EE B10 B10 B -1 1 N N N 37.265 86.736 66.238 6.258 0.803 -0.107 B10 1EE 10 1EE O22 O22 O 0 1 N N N 37.923 87.689 65.263 7.425 0.232 0.318 O22 1EE 11 1EE O12 O12 O 0 1 N N N 36.269 85.802 65.598 6.268 0.900 -1.471 O12 1EE 12 1EE O11 O11 O 0 1 N N N 38.440 85.784 66.526 6.136 2.051 0.437 O11 1EE 13 1EE C13 C13 C 0 1 N N N 34.099 86.380 72.236 -1.258 0.084 -0.195 C13 1EE 14 1EE C14 C14 C 0 1 N N N 33.142 86.674 73.384 -2.444 -0.713 0.350 C14 1EE 15 1EE N15 N15 N 0 1 N N N 33.317 85.753 74.514 -3.698 -0.099 -0.107 N15 1EE 16 1EE C20 C20 C 0 1 N N N 32.191 85.919 75.455 -3.872 1.238 0.474 C20 1EE 17 1EE C19 C19 C 0 1 N N N 32.296 84.889 76.581 -5.109 1.903 -0.134 C19 1EE 18 1EE C18 C18 C 0 1 N N N 33.598 85.109 77.337 -6.340 1.039 0.151 C18 1EE 19 1EE O21 O21 O 0 1 N N N 33.758 84.083 78.323 -7.489 1.626 -0.463 O21 1EE 20 1EE C17 C17 C 0 1 N N N 34.779 85.083 76.363 -6.113 -0.363 -0.422 C17 1EE 21 1EE C16 C16 C 0 1 N N N 34.588 86.059 75.202 -4.847 -0.962 0.195 C16 1EE 22 1EE H1 H1 H 0 1 N N N 35.112 89.879 72.254 0.984 -3.729 -0.127 H1 1EE 23 1EE H2 H2 H 0 1 N N N 31.761 87.389 71.578 0.860 -1.136 2.082 H2 1EE 24 1EE H3 H3 H 0 1 N N N 32.042 87.745 70.009 -0.052 0.251 2.173 H3 1EE 25 1EE H5 H5 H 0 1 N N N 34.405 87.706 69.071 1.239 0.388 -1.247 H5 1EE 26 1EE H6 H6 H 0 1 N N N 34.000 85.980 69.364 1.133 1.306 0.275 H6 1EE 27 1EE H7 H7 H 0 1 N N N 36.075 85.761 70.721 2.528 -0.405 1.404 H7 1EE 28 1EE H8 H8 H 0 1 N N N 36.489 87.461 70.314 2.633 -1.323 -0.117 H8 1EE 29 1EE H9 H9 H 0 1 N N N 35.877 85.420 68.135 3.727 0.615 -1.211 H9 1EE 30 1EE H10 H10 H 0 1 N N N 37.516 85.538 68.863 3.621 1.533 0.310 H10 1EE 31 1EE H11 H11 H 0 1 N N N 37.788 87.798 68.105 5.016 -0.178 1.440 H11 1EE 32 1EE H12 H12 H 0 1 N N N 36.055 87.928 67.653 5.121 -1.096 -0.082 H12 1EE 33 1EE H13 H13 H 0 1 N N N 38.536 88.246 65.729 7.577 -0.658 -0.030 H13 1EE 34 1EE H14 H14 H 0 1 N N N 35.895 85.234 66.261 6.993 1.436 -1.821 H14 1EE 35 1EE H15 H15 H 0 1 N N N 38.163 85.115 67.141 5.329 2.516 0.178 H15 1EE 36 1EE H16 H16 H 0 1 N N N 34.017 85.322 71.947 -1.313 1.111 0.166 H16 1EE 37 1EE H17 H17 H 0 1 N N N 35.131 86.596 72.550 -1.288 0.081 -1.285 H17 1EE 38 1EE H18 H18 H 0 1 N N N 33.319 87.701 73.736 -2.389 -1.740 -0.011 H18 1EE 39 1EE H19 H19 H 0 1 N N N 32.110 86.586 73.014 -2.414 -0.709 1.440 H19 1EE 40 1EE H21 H21 H 0 1 N N N 32.220 86.932 75.883 -4.000 1.152 1.553 H21 1EE 41 1EE H22 H22 H 0 1 N N N 31.242 85.776 74.917 -2.992 1.844 0.261 H22 1EE 42 1EE H23 H23 H 0 1 N N N 31.446 85.007 77.269 -5.247 2.890 0.309 H23 1EE 43 1EE H24 H24 H 0 1 N N N 32.284 83.875 76.155 -4.976 2.003 -1.211 H24 1EE 44 1EE H25 H25 H 0 1 N N N 33.564 86.096 77.822 -6.497 0.972 1.228 H25 1EE 45 1EE H26 H26 H 0 1 N N N 33.023 84.104 78.924 -8.307 1.129 -0.323 H26 1EE 46 1EE H27 H27 H 0 1 N N N 34.882 84.066 75.958 -6.968 -0.996 -0.185 H27 1EE 47 1EE H28 H28 H 0 1 N N N 35.695 85.355 76.908 -5.996 -0.299 -1.504 H28 1EE 48 1EE H29 H29 H 0 1 N N N 35.424 85.956 74.494 -4.675 -1.955 -0.222 H29 1EE 49 1EE H30 H30 H 0 1 N N N 34.559 87.089 75.588 -4.971 -1.039 1.275 H30 1EE 50 # 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 1EE O22 B10 SING N N 1 1EE O12 B10 SING N N 2 1EE B10 O11 SING N N 3 1EE B10 C9 SING N N 4 1EE C9 C8 SING N N 5 1EE C8 C7 SING N N 6 1EE C6 C7 SING N N 7 1EE C6 C4 SING N N 8 1EE N5 C4 SING N N 9 1EE C4 C1 SING N N 10 1EE C4 C13 SING N N 11 1EE O2 C1 DOUB N N 12 1EE C1 O3 SING N N 13 1EE C13 C14 SING N N 14 1EE C14 N15 SING N N 15 1EE N15 C16 SING N N 16 1EE N15 C20 SING N N 17 1EE C16 C17 SING N N 18 1EE C20 C19 SING N N 19 1EE C17 C18 SING N N 20 1EE C19 C18 SING N N 21 1EE C18 O21 SING N N 22 1EE O3 H1 SING N N 23 1EE N5 H2 SING N N 24 1EE N5 H3 SING N N 25 1EE C6 H5 SING N N 26 1EE C6 H6 SING N N 27 1EE C7 H7 SING N N 28 1EE C7 H8 SING N N 29 1EE C8 H9 SING N N 30 1EE C8 H10 SING N N 31 1EE C9 H11 SING N N 32 1EE C9 H12 SING N N 33 1EE O22 H13 SING N N 34 1EE O12 H14 SING N N 35 1EE O11 H15 SING N N 36 1EE C13 H16 SING N N 37 1EE C13 H17 SING N N 38 1EE C14 H18 SING N N 39 1EE C14 H19 SING N N 40 1EE C20 H21 SING N N 41 1EE C20 H22 SING N N 42 1EE C19 H23 SING N N 43 1EE C19 H24 SING N N 44 1EE C18 H25 SING N N 45 1EE O21 H26 SING N N 46 1EE C17 H27 SING N N 47 1EE C17 H28 SING N N 48 1EE C16 H29 SING N N 49 1EE C16 H30 SING N N 50 # 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 1EE SMILES ACDLabs 12.01 "O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O" 1EE InChI InChI 1.03 "InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1" 1EE InChIKey InChI 1.03 BEHPULZVRPBIEQ-CYBMUJFWSA-N 1EE SMILES_CANONICAL CACTVS 3.370 "N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O" 1EE SMILES CACTVS 3.370 "N[C](CCCC[B-](O)(O)O)(CCN1CC[CH](O)CC1)C(O)=O" 1EE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O" 1EE SMILES "OpenEye OEToolkits" 1.7.6 "[B-](CCCCC(CCN1CCC(CC1)O)(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 1EE "SYSTEMATIC NAME" ACDLabs 12.01 "[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)" 1EE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(5R)-5-azanyl-5-carboxy-7-(4-oxidanylpiperidin-1-yl)heptyl]-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 1EE "Create component" 2013-01-02 RCSB 1EE "Initial release" 2013-03-20 RCSB #