data_GLJ # _chem_comp.id GLJ _chem_comp.name 5,5-dihydroxy-L-norvaline _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-09 _chem_comp.pdbx_modified_date 2023-11-03 _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 149.145 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLJ _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 1QR3 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 GLJ N N N 0 1 N N N Y Y N -8.297 21.805 36.085 1.137 1.758 0.466 N GLJ 1 GLJ CA CA C 0 1 N N S Y N N -7.323 21.678 35.002 1.179 0.295 0.598 CA GLJ 2 GLJ C C C 0 1 N N N Y N Y -7.966 21.066 33.697 2.439 -0.231 -0.038 C GLJ 3 GLJ O O O 0 1 N N N Y N Y -9.165 21.229 33.420 3.034 0.442 -0.847 O GLJ 4 GLJ CB CB C 0 1 N N N N N N -6.099 20.893 35.510 -0.038 -0.315 -0.100 CB GLJ 5 GLJ CG CG C 0 1 N N N N N N -5.157 20.738 34.324 -1.313 0.121 0.625 CG GLJ 6 GLJ CD CD C 0 1 N N N N N N -5.773 19.884 33.230 -2.530 -0.490 -0.073 CD GLJ 7 GLJ OE1 OE O 0 1 N N N N N N -6.113 18.608 33.741 -2.642 0.049 -1.393 OE1 GLJ 8 GLJ H H H 0 1 N N N Y Y N -7.851 22.195 36.891 1.149 2.033 -0.505 H GLJ 9 GLJ HA HA H 0 1 N N N Y N N -6.979 22.678 34.701 1.165 0.026 1.654 HA GLJ 10 GLJ HB2 HB2 H 0 1 N N N N N N -5.603 21.441 36.325 -0.073 0.027 -1.134 HB2 GLJ 11 GLJ HB3 HB3 H 0 1 N N N N N N -6.406 19.907 35.888 0.038 -1.402 -0.079 HB3 GLJ 12 GLJ HG2 HG2 H 0 1 N N N N N N -4.937 21.735 33.914 -1.278 -0.221 1.659 HG2 GLJ 13 GLJ HG3 HG3 H 0 1 N N N N N N -4.230 20.257 34.669 -1.390 1.208 0.604 HG3 GLJ 14 GLJ HD2 HD2 H 0 1 N N N N N N -6.683 20.378 32.858 -2.411 -1.571 -0.131 HD2 GLJ 15 GLJ OE2 OE2 O 0 1 N Y N N N N -4.831 19.729 32.166 -3.711 -0.179 0.669 OE2 GLJ 16 GLJ HE1 HE H 0 1 N N N N N N -6.497 18.082 33.050 -2.751 1.009 -1.418 HE1 GLJ 17 GLJ H2 H2 H 0 1 N Y N Y Y N -9.043 22.404 35.794 0.334 2.141 0.941 H2 GLJ 18 GLJ OXT OXT O 0 1 N Y N Y N Y -7.399 20.276 32.649 2.901 -1.447 0.293 OXT GLJ 19 GLJ HE2 HE2 H 0 1 N Y N N N N -5.213 19.195 31.479 -4.523 -0.535 0.284 HE2 GLJ 20 GLJ HXT HXT H 0 1 N Y N Y N Y -8.069 20.073 32.007 3.713 -1.741 -0.142 HXT GLJ 21 # 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 GLJ N CA SING N N 1 GLJ N H SING N N 2 GLJ CA C SING N N 3 GLJ CA CB SING N N 4 GLJ CA HA SING N N 5 GLJ C O DOUB N N 6 GLJ CB CG SING N N 7 GLJ CB HB2 SING N N 8 GLJ CB HB3 SING N N 9 GLJ CG CD SING N N 10 GLJ CG HG2 SING N N 11 GLJ CG HG3 SING N N 12 GLJ CD OE1 SING N N 13 GLJ CD HD2 SING N N 14 GLJ CD OE2 SING N N 15 GLJ OE1 HE1 SING N N 16 GLJ N H2 SING N N 17 GLJ C OXT SING N N 18 GLJ OE2 HE2 SING N N 19 GLJ OXT HXT SING N N 20 # 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 GLJ SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(O)O" GLJ SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(O)O)C(O)=O" GLJ SMILES CACTVS 3.370 "N[CH](CCC(O)O)C(O)=O" GLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(O)O)[C@@H](C(=O)O)N" GLJ SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(O)O)C(C(=O)O)N" GLJ InChI InChI 1.03 "InChI=1S/C5H11NO4/c6-3(5(9)10)1-2-4(7)8/h3-4,7-8H,1-2,6H2,(H,9,10)/t3-/m0/s1" GLJ InChIKey InChI 1.03 FIKXYBCGRJPSSD-VKHMYHEASA-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 GLJ "SYSTEMATIC NAME" ACDLabs 12.01 5,5-dihydroxy-L-norvaline GLJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5,5-dihydroxy-pentanoic 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 GLJ "Create component" 2011-02-09 RCSB GLJ "Modify descriptor" 2011-06-04 RCSB GLJ "Modify backbone" 2023-11-03 PDBE #