data_G01 # _chem_comp.id G01 _chem_comp.name "N-[(R)-hydroxy(methyl)phosphoryl]-D-glutamic acid" _chem_comp.type "D-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N O6 P" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms "N-PHOSPHONOMETHYL-D-GLUTAMIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 225.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G01 _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 3GIQ _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 G01 CD CD C 0 1 N N N 17.615 90.518 30.006 3.502 0.554 -0.062 CD G01 1 G01 CG CG C 0 1 N N N 16.093 90.389 30.008 2.022 0.598 0.214 CG G01 2 G01 CB CB C 0 1 N N N 15.673 89.105 29.282 1.407 -0.771 -0.085 CB G01 3 G01 CA CA C 0 1 N N R 14.172 88.744 29.147 -0.097 -0.727 0.196 CA G01 4 G01 C C C 0 1 N N N 13.607 88.409 30.552 -0.681 -2.105 0.020 C G01 5 G01 C6 C6 C 0 1 N N N 13.356 86.352 25.852 -1.397 1.959 1.423 C6 G01 6 G01 P P P 0 1 N N R 13.107 87.841 26.815 -2.021 1.011 -0.004 P G01 7 G01 OPA OPA O 0 1 N N N 11.556 87.926 27.128 -2.701 2.018 -1.061 OPA G01 8 G01 OPB OPB O 0 1 N N N 13.557 89.010 26.024 -3.026 0.028 0.458 OPB G01 9 G01 N N N 0 1 N N N 13.889 87.611 28.225 -0.743 0.202 -0.741 N G01 10 G01 O O O 0 1 N N N 13.673 87.232 30.968 -1.547 -2.293 -0.802 O G01 11 G01 OXT OXT O 0 1 N Y N 13.109 89.365 31.193 -0.240 -3.122 0.775 OXT G01 12 G01 OE1 OE1 O 0 1 N N N 18.103 91.351 29.225 4.013 -0.465 -0.462 OE1 G01 13 G01 OE2 OE2 O 0 1 N N N 18.247 89.770 30.783 4.254 1.650 0.131 OE2 G01 14 G01 HG2 HG2 H 0 1 N N N 15.733 90.353 31.047 1.855 0.850 1.261 HG2 G01 15 G01 HG3 HG3 H 0 1 N N N 15.657 91.256 29.490 1.556 1.352 -0.420 HG3 G01 16 G01 HB2 HB2 H 0 1 N N N 16.058 89.196 28.256 1.574 -1.023 -1.132 HB2 G01 17 G01 HB3 HB3 H 0 1 N N N 16.075 88.304 29.920 1.873 -1.525 0.549 HB3 G01 18 G01 HA HA H 0 1 N N N 13.682 89.624 28.705 -0.266 -0.388 1.218 HA G01 19 G01 H6 H6 H 0 1 N N N 13.407 86.610 24.784 -2.225 2.483 1.901 H6 G01 20 G01 H6A H6A H 0 1 N N N 14.296 85.870 26.158 -0.937 1.278 2.139 H6A G01 21 G01 H6B H6B H 0 1 N N N 12.517 85.661 26.022 -0.657 2.683 1.083 H6B G01 22 G01 HOPA HOPA H 0 0 N N N 11.423 87.943 28.068 -3.446 2.519 -0.703 HOPA G01 23 G01 H2 H2 H 0 1 N N N 14.781 87.232 27.981 -0.074 0.854 -1.123 HN G01 24 G01 HXT HXT H 0 1 N Y N 12.795 89.054 32.034 -0.645 -3.988 0.626 HXT G01 25 G01 HE2 HE2 H 0 1 N N N 19.179 89.931 30.691 5.199 1.573 -0.060 HE2 G01 26 # # 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 G01 OE1 CD DOUB N N 1 G01 CD CG SING N N 2 G01 CD OE2 SING N N 3 G01 CB CG SING N N 4 G01 CG HG2 SING N N 5 G01 CG HG3 SING N N 6 G01 CA CB SING N N 7 G01 CB HB2 SING N N 8 G01 CB HB3 SING N N 9 G01 N CA SING N N 10 G01 CA C SING N N 11 G01 CA HA SING N N 12 G01 C O DOUB N N 13 G01 C OXT SING N N 14 G01 C6 P SING N N 15 G01 C6 H6 SING N N 16 G01 C6 H6A SING N N 17 G01 C6 H6B SING N N 18 G01 OPB P DOUB N N 19 G01 P OPA SING N N 20 G01 P N SING N N 21 G01 OPA HOPA SING N N 22 G01 N H2 SING N N 23 G01 OXT HXT SING N N 24 G01 OE2 HE2 SING N N 25 # # 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 G01 SMILES ACDLabs 10.04 "O=C(O)CCC(NP(=O)(O)C)C(=O)O" G01 SMILES_CANONICAL CACTVS 3.341 "C[P@](O)(=O)N[C@H](CCC(O)=O)C(O)=O" G01 SMILES CACTVS 3.341 "C[P](O)(=O)N[CH](CCC(O)=O)C(O)=O" G01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[P@](=O)(N[C@H](CCC(=O)O)C(=O)O)O" G01 SMILES "OpenEye OEToolkits" 1.5.0 "CP(=O)(NC(CCC(=O)O)C(=O)O)O" G01 InChI InChI 1.03 "InChI=1S/C6H12NO6P/c1-14(12,13)7-4(6(10)11)2-3-5(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,7,12,13)/t4-/m1/s1" G01 InChIKey InChI 1.03 XVXVUGZUKCQIOK-SCSAIBSYSA-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 G01 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(R)-hydroxy(methyl)phosphoryl]-D-glutamic acid" G01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(hydroxy-methyl-phosphoryl)amino]pentanedioic 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 G01 "Create component" 2009-03-06 RCSB G01 "Modify descriptor" 2011-06-04 RCSB G01 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G01 _pdbx_chem_comp_synonyms.name "N-PHOSPHONOMETHYL-D-GLUTAMIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##