data_G5G # _chem_comp.id G5G _chem_comp.name "(2S,4S)-2-amino-4,5-dihydroxy-4-methylpentanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-04 _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 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G5G _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 6D8C _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 G5G CG CG C 0 1 N N S N N N 154.145 149.279 126.227 1.105 0.167 -0.007 CG G5G 1 G5G CB CB C 0 1 N N N N N N 152.723 148.774 126.511 -0.025 1.102 0.428 CB G5G 2 G5G CA CA C 0 1 N N S Y N N 152.080 147.980 125.387 -1.285 0.791 -0.382 CA G5G 3 G5G N N N 0 1 N N N Y Y N 150.674 147.880 125.690 -2.321 1.787 -0.078 N G5G 4 G5G C C C 0 1 N N N Y N Y 152.635 146.562 125.242 -1.788 -0.583 -0.022 C G5G 5 G5G O O O 0 1 N N N Y N Y 153.726 146.415 124.809 -2.708 -0.706 0.752 O G5G 6 G5G O1 O1 O 0 1 N N N N N N 154.274 149.614 124.876 0.777 -1.176 0.353 O1 G5G 7 G5G CD1 CD1 C 0 1 N N N N N N 155.192 148.206 126.541 2.404 0.579 0.689 CD1 G5G 8 G5G CD2 CD2 C 0 1 N N N N N N 154.389 150.534 127.056 1.287 0.259 -1.523 CD2 G5G 9 G5G O2 O2 O 0 1 N N N N N N 156.233 148.732 127.317 3.482 -0.218 0.195 O2 G5G 10 G5G OXT O3 O 0 1 N Y N Y N Y 151.833 145.396 125.579 -1.214 -1.670 -0.560 O3 G5G 11 G5G H1 H1 H 0 1 N N N N N N 152.087 149.647 126.717 -0.230 0.956 1.489 H1 G5G 12 G5G H3 H2 H 0 1 N N N N N N 152.762 148.131 127.402 0.272 2.137 0.255 H2 G5G 13 G5G HA H3 H 0 1 N N N Y N N 152.225 148.518 124.439 -1.050 0.824 -1.446 H3 G5G 14 G5G H2 H5 H 0 1 N Y N Y Y N 150.288 148.797 125.790 -2.614 1.722 0.885 H5 G5G 15 G5G H H4 H 0 1 N N N Y Y N 150.206 147.401 124.947 -2.003 2.719 -0.297 H4 G5G 16 G5G H8 H8 H 0 1 N N N N N N 155.156 149.925 124.709 0.646 -1.309 1.301 H8 G5G 17 G5G H10 H10 H 0 1 N N N N N N 154.711 147.385 127.093 2.607 1.631 0.486 H10 G5G 18 G5G H9 H9 H 0 1 N N N N N N 155.606 147.820 125.598 2.303 0.429 1.764 H9 G5G 19 G5G H11 H11 H 0 1 N N N N N N 154.292 150.293 128.125 1.612 1.265 -1.790 H11 G5G 20 G5G H12 H12 H 0 1 N N N N N N 155.402 150.914 126.856 2.039 -0.462 -1.843 H12 G5G 21 G5G H13 H13 H 0 1 N N N N N N 153.649 151.302 126.785 0.341 0.041 -2.017 H13 G5G 22 G5G H14 H14 H 0 1 N N N N N N 156.869 148.050 127.499 4.339 -0.011 0.594 H14 G5G 23 G5G HXT H7 H 0 1 N Y N Y N Y 152.328 144.606 125.393 -1.571 -2.530 -0.298 H7 G5G 24 # 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 G5G O C DOUB N N 1 G5G O1 CG SING N N 2 G5G C CA SING N N 3 G5G CA N SING N N 4 G5G CA CB SING N N 5 G5G CG CB SING N N 6 G5G CG CD1 SING N N 7 G5G CG CD2 SING N N 8 G5G CD1 O2 SING N N 9 G5G C OXT SING N N 10 G5G CB H1 SING N N 11 G5G CB H3 SING N N 12 G5G CA HA SING N N 13 G5G N H2 SING N N 14 G5G N H SING N N 15 G5G O1 H8 SING N N 16 G5G CD1 H10 SING N N 17 G5G CD1 H9 SING N N 18 G5G CD2 H11 SING N N 19 G5G CD2 H12 SING N N 20 G5G CD2 H13 SING N N 21 G5G O2 H14 SING N N 22 G5G OXT HXT SING N N 23 # 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 G5G SMILES ACDLabs 12.01 "C(CC(N)C(O)=O)(CO)(C)O" G5G InChI InChI 1.03 "InChI=1S/C6H13NO4/c1-6(11,3-8)2-4(7)5(9)10/h4,8,11H,2-3,7H2,1H3,(H,9,10)/t4-,6-/m0/s1" G5G InChIKey InChI 1.03 ASHXMQKUZGLXMR-NJGYIYPDSA-N G5G SMILES_CANONICAL CACTVS 3.385 "C[C@@](O)(CO)C[C@H](N)C(O)=O" G5G SMILES CACTVS 3.385 "C[C](O)(CO)C[CH](N)C(O)=O" G5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@](C[C@@H](C(=O)O)N)(CO)O" G5G SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC(C(=O)O)N)(CO)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 G5G "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S)-2-amino-4,5-dihydroxy-4-methylpentanoic acid (non-preferred name)" G5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{S})-2-azanyl-4-methyl-4,5-bis(oxidanyl)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 G5G "Create component" 2018-05-04 RCSB G5G "Modify parent residue" 2018-05-04 RCSB G5G "Initial release" 2018-09-19 RCSB G5G "Modify backbone" 2023-11-03 PDBE #