data_BRR # _chem_comp.id BRR _chem_comp.name "(2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 189.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BRR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RL4 _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 BRR C10 C10 C 0 1 N N N -6.640 36.466 -5.630 -0.071 -0.493 5.144 C10 BRR 1 BRR C9 C9 C 0 1 N N N -6.188 36.219 -4.190 0.578 0.315 4.020 C9 BRR 2 BRR C8 C8 C 0 1 N N N -7.372 36.008 -3.244 0.203 -0.296 2.669 C8 BRR 3 BRR C7 C7 C 0 1 N N N -6.916 36.161 -1.785 0.853 0.512 1.544 C7 BRR 4 BRR C6 C6 C 0 1 N N R -7.977 36.867 -0.930 0.479 -0.099 0.193 C6 BRR 5 BRR C11 C11 C 0 1 N N N -9.156 35.943 -0.752 -1.018 -0.074 0.028 C11 BRR 6 BRR O12 O12 O 0 1 N N N -8.996 34.863 -0.183 -1.715 0.385 0.902 O12 BRR 7 BRR O13 O13 O 0 1 N N N -10.261 36.266 -1.176 -1.579 -0.563 -1.088 O13 BRR 8 BRR C5 C5 C 0 1 N N N -7.393 37.164 0.458 1.129 0.709 -0.930 C5 BRR 9 BRR N3 N3 N 0 1 N N N -6.335 38.143 0.293 0.770 0.123 -2.224 N3 BRR 10 BRR C2 C2 C 0 1 N N N -5.080 37.756 0.238 -0.336 0.541 -2.869 C2 BRR 11 BRR O1 O1 O 0 1 N N N -4.184 38.576 0.078 -0.633 0.056 -3.940 O1 BRR 12 BRR O4 O4 O 0 1 N N N -6.497 39.510 0.141 1.586 -0.882 -2.797 O4 BRR 13 BRR H101 1H10 H 0 0 N N N -5.777 36.619 -6.319 0.195 -0.057 6.107 H101 BRR 14 BRR H102 2H10 H 0 0 N N N -7.304 35.646 -5.991 -1.155 -0.475 5.025 H102 BRR 15 BRR H103 3H10 H 0 0 N N N -7.359 37.315 -5.687 0.281 -1.523 5.101 H103 BRR 16 BRR H91 1H9 H 0 1 N N N -5.468 35.369 -4.132 0.225 1.345 4.062 H91 BRR 17 BRR H92 2H9 H 0 1 N N N -5.523 37.038 -3.828 1.661 0.297 4.139 H92 BRR 18 BRR H81 1H8 H 0 1 N N N -8.225 36.682 -3.487 0.556 -1.326 2.626 H81 BRR 19 BRR H82 2H8 H 0 1 N N N -7.879 35.031 -3.422 -0.879 -0.278 2.549 H82 BRR 20 BRR H71 1H7 H 0 1 N N N -6.626 35.178 -1.344 0.500 1.542 1.587 H71 BRR 21 BRR H72 2H7 H 0 1 N N N -5.930 36.678 -1.719 1.937 0.494 1.663 H72 BRR 22 BRR H6 H6 H 0 1 N N N -8.289 37.813 -1.430 0.832 -1.129 0.150 H6 BRR 23 BRR H13 H13 H 0 1 N N N -11.003 35.684 -1.063 -2.540 -0.547 -1.194 H13 BRR 24 BRR H51 1H5 H 0 1 N N N -8.167 37.483 1.194 0.776 1.739 -0.888 H51 BRR 25 BRR H52 2H5 H 0 1 N N N -7.053 36.245 0.990 2.212 0.691 -0.811 H52 BRR 26 BRR H2 H2 H 0 1 N N N -4.766 36.702 0.329 -0.959 1.308 -2.433 H2 BRR 27 BRR HO4 HO4 H 0 1 N N N -5.804 40.151 0.033 1.177 -1.128 -3.638 HO4 BRR 28 # 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 BRR C10 C9 SING N N 1 BRR C10 H101 SING N N 2 BRR C10 H102 SING N N 3 BRR C10 H103 SING N N 4 BRR C9 C8 SING N N 5 BRR C9 H91 SING N N 6 BRR C9 H92 SING N N 7 BRR C8 C7 SING N N 8 BRR C8 H81 SING N N 9 BRR C8 H82 SING N N 10 BRR C7 C6 SING N N 11 BRR C7 H71 SING N N 12 BRR C7 H72 SING N N 13 BRR C6 C11 SING N N 14 BRR C6 C5 SING N N 15 BRR C6 H6 SING N N 16 BRR C11 O12 DOUB N N 17 BRR C11 O13 SING N N 18 BRR O13 H13 SING N N 19 BRR C5 N3 SING N N 20 BRR C5 H51 SING N N 21 BRR C5 H52 SING N N 22 BRR N3 C2 SING N N 23 BRR N3 O4 SING N N 24 BRR C2 O1 DOUB N N 25 BRR C2 H2 SING N N 26 BRR O4 HO4 SING N N 27 # 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 BRR SMILES ACDLabs 10.04 "O=C(O)C(CCCC)CN(O)C=O" BRR SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](CN(O)C=O)C(O)=O" BRR SMILES CACTVS 3.341 "CCCC[CH](CN(O)C=O)C(O)=O" BRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H](CN(C=O)O)C(=O)O" BRR SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(CN(C=O)O)C(=O)O" BRR InChI InChI 1.03 "InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1" BRR InChIKey InChI 1.03 NOSUUIPGNMAALM-SSDOTTSWSA-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 BRR "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-{[formyl(hydroxy)amino]methyl}hexanoic acid" BRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(hydroxy-methanoyl-amino)methyl]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 BRR "Create component" 2003-12-02 RCSB BRR "Modify descriptor" 2011-06-04 RCSB #