data_KEL # _chem_comp.id KEL _chem_comp.name "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 294.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KEL _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 3B7U _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 KEL O21 O21 O 0 1 N N N 34.225 4.151 3.294 0.036 1.774 0.927 O21 KEL 1 KEL C18 C18 C 0 1 N N N 34.988 4.281 2.351 0.413 1.801 -0.226 C18 KEL 2 KEL N19 N19 N 0 1 N N N 36.193 3.732 2.305 0.651 2.982 -0.829 N19 KEL 3 KEL O20 O20 O 0 1 N N N 36.565 3.101 3.290 0.459 4.192 -0.118 O20 KEL 4 KEL C17 C17 C 0 1 N N N 34.628 5.167 1.187 0.623 0.513 -0.980 C17 KEL 5 KEL C8 C8 C 0 1 N N R 34.712 6.606 1.707 0.410 -0.672 -0.036 C8 KEL 6 KEL C9 C9 C 0 1 N N N 34.318 7.511 0.582 -0.961 -0.579 0.584 C9 KEL 7 KEL O16 O16 O 0 1 N N N 34.982 7.513 -0.449 -1.077 -0.499 1.788 O16 KEL 8 KEL N10 N10 N 0 1 N N N 33.231 8.268 0.757 -2.057 -0.586 -0.200 N10 KEL 9 KEL C11 C11 C 0 1 N N S 32.762 9.082 -0.328 -3.389 -0.496 0.402 C11 KEL 10 KEL C15 C15 C 0 1 N N N 31.461 9.793 0.008 -3.745 0.973 0.637 C15 KEL 11 KEL C12 C12 C 0 1 N N N 33.856 10.041 -0.753 -4.403 -1.117 -0.524 C12 KEL 12 KEL O14 O14 O 0 1 N N N 34.060 10.201 -1.953 -4.048 -1.587 -1.580 O14 KEL 13 KEL O13 O13 O 0 1 N N N 34.563 10.594 0.096 -5.699 -1.149 -0.177 O13 KEL 14 KEL C16 C16 C 0 1 N N N 36.155 6.951 2.161 1.471 -0.644 1.066 C16 KEL 15 KEL C23 C23 C 0 1 Y N N 36.249 8.327 2.828 2.833 -0.858 0.457 C23 KEL 16 KEL C24 C24 C 0 1 Y N N 36.131 8.411 4.207 3.584 0.227 0.047 C24 KEL 17 KEL C19 C19 C 0 1 Y N N 36.223 9.668 4.830 4.834 0.031 -0.512 C19 KEL 18 KEL C20 C20 C 0 1 Y N N 36.405 10.844 4.122 5.331 -1.250 -0.660 C20 KEL 19 KEL C21 C21 C 0 1 Y N N 36.547 10.764 2.726 4.579 -2.335 -0.249 C21 KEL 20 KEL C22 C22 C 0 1 Y N N 36.472 9.515 2.089 3.332 -2.139 0.315 C22 KEL 21 KEL HN19 HN19 H 0 0 N N N 36.777 3.828 1.499 0.953 3.004 -1.751 HN19 KEL 22 KEL HO20 HO20 H 0 0 N N N 36.661 2.184 3.061 0.654 4.986 -0.634 HO20 KEL 23 KEL H171 1H17 H 0 0 N N N 33.612 4.943 0.829 -0.088 0.455 -1.804 H171 KEL 24 KEL H172 2H17 H 0 0 N N N 35.308 5.008 0.337 1.639 0.485 -1.375 H172 KEL 25 KEL H8 H8 H 0 1 N N N 34.047 6.728 2.575 0.493 -1.603 -0.597 H8 KEL 26 KEL HN10 HN10 H 0 0 N N N 32.750 8.267 1.634 -1.964 -0.650 -1.164 HN10 KEL 27 KEL H11 H11 H 0 1 N N N 32.526 8.429 -1.181 -3.394 -1.027 1.354 H11 KEL 28 KEL H151 1H15 H 0 0 N N N 31.406 9.965 1.093 -4.736 1.040 1.085 H151 KEL 29 KEL H152 2H15 H 0 0 N N N 31.424 10.758 -0.518 -3.012 1.422 1.307 H152 KEL 30 KEL H153 3H15 H 0 0 N N N 30.611 9.170 -0.308 -3.741 1.504 -0.315 H153 KEL 31 KEL HO13 HO13 H 0 0 N N N 35.229 11.115 -0.337 -6.312 -1.557 -0.804 HO13 KEL 32 KEL H161 1H16 H 0 0 N N N 36.483 6.190 2.885 1.446 0.322 1.570 H161 KEL 33 KEL H162 2H16 H 0 0 N N N 36.793 6.969 1.265 1.267 -1.435 1.787 H162 KEL 34 KEL H24 H24 H 0 1 N N N 35.970 7.520 4.796 3.196 1.228 0.162 H24 KEL 35 KEL H19 H19 H 0 1 N N N 36.149 9.718 5.906 5.421 0.879 -0.833 H19 KEL 36 KEL H20 H20 H 0 1 N N N 36.437 11.797 4.629 6.307 -1.404 -1.096 H20 KEL 37 KEL H21 H21 H 0 1 N N N 36.713 11.660 2.146 4.968 -3.336 -0.365 H21 KEL 38 KEL H22 H22 H 0 1 N N N 36.586 9.459 1.017 2.745 -2.986 0.635 H22 KEL 39 # 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 KEL O14 C12 DOUB N N 1 KEL C12 C11 SING N N 2 KEL C12 O13 SING N N 3 KEL O16 C9 DOUB N N 4 KEL C11 C15 SING N N 5 KEL C11 N10 SING N N 6 KEL C9 N10 SING N N 7 KEL C9 C8 SING N N 8 KEL C17 C8 SING N N 9 KEL C17 C18 SING N N 10 KEL C8 C16 SING N N 11 KEL C22 C21 DOUB Y N 12 KEL C22 C23 SING Y N 13 KEL C16 C23 SING N N 14 KEL N19 C18 SING N N 15 KEL N19 O20 SING N N 16 KEL C18 O21 DOUB N N 17 KEL C21 C20 SING Y N 18 KEL C23 C24 DOUB Y N 19 KEL C20 C19 DOUB Y N 20 KEL C24 C19 SING Y N 21 KEL N19 HN19 SING N N 22 KEL O20 HO20 SING N N 23 KEL C17 H171 SING N N 24 KEL C17 H172 SING N N 25 KEL C8 H8 SING N N 26 KEL N10 HN10 SING N N 27 KEL C11 H11 SING N N 28 KEL C15 H151 SING N N 29 KEL C15 H152 SING N N 30 KEL C15 H153 SING N N 31 KEL O13 HO13 SING N N 32 KEL C16 H161 SING N N 33 KEL C16 H162 SING N N 34 KEL C24 H24 SING N N 35 KEL C19 H19 SING N N 36 KEL C20 H20 SING N N 37 KEL C21 H21 SING N N 38 KEL C22 H22 SING N N 39 # 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 KEL SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C" KEL SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O" KEL SMILES CACTVS 3.341 "C[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(O)=O" KEL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO" KEL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO" KEL InChI InChI 1.03 "InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1" KEL InChIKey InChI 1.03 OJCFZTVYDSKXNM-GXSJLCMTSA-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 KEL "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine" KEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]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 KEL "Create component" 2007-11-02 RCSB KEL "Modify aromatic_flag" 2011-06-04 RCSB KEL "Modify descriptor" 2011-06-04 RCSB #