data_X2W # _chem_comp.id X2W _chem_comp.name "N-ACETYL-L-GLUTAMYL 5-PHOSPHATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H12 N O8 P" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms "N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-18 _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 269.146 _chem_comp.one_letter_code E _chem_comp.three_letter_code X2W _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 2X2W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 X2W CA CA C 0 1 N N S 36.164 52.007 101.227 2.402 0.409 -0.314 CA X2W 1 X2W CB CB C 0 1 N N N 34.792 52.340 100.624 0.969 0.805 0.047 CB X2W 2 X2W CG CG C 0 1 N N N 34.896 52.897 99.202 0.001 -0.265 -0.460 CG X2W 3 X2W C3 C3 C 0 1 N N N 35.567 51.917 98.229 -1.411 0.125 -0.105 C3 X2W 4 X2W C C C 0 1 N N N 36.961 53.278 101.534 3.344 1.519 0.076 C X2W 5 X2W O O O 0 1 N N N 37.832 53.610 100.706 4.228 1.310 0.872 O X2W 6 X2W OXT OXT O 0 1 N Y N 36.703 53.878 102.597 3.200 2.741 -0.461 OXT X2W 7 X2W C1 C1 C 0 1 N N N 36.940 50.552 103.019 3.722 -1.627 -0.088 C1 X2W 8 X2W O1 O1 O 0 1 N N N 38.051 50.457 102.516 4.281 -1.345 -1.127 O1 X2W 9 X2W P P P 0 1 N N N 35.645 52.514 95.805 -3.912 -0.183 -0.036 P X2W 10 X2W O2P O2P O 0 1 N N N 35.265 54.042 95.552 -5.003 -1.195 -0.651 O2P X2W 11 X2W O1P O1P O 0 1 N N N 34.530 51.587 95.628 -4.149 1.179 -0.564 O1P X2W 12 X2W O3P O3P O 0 1 N N N 36.848 52.251 94.790 -4.040 -0.167 1.569 O3P X2W 13 X2W N1 N1 N 0 1 N N N 35.970 51.261 102.471 2.766 -0.815 0.405 N1 X2W 14 X2W C2 C2 C 0 1 N N N 36.685 49.882 104.206 4.096 -2.886 0.651 C2 X2W 15 X2W O2 O2 O 0 1 N N N 35.460 50.702 98.361 -1.621 1.154 0.493 O2 X2W 16 X2W OE2 OE2 O 0 1 N N N 36.322 52.507 97.265 -2.435 -0.670 -0.452 OE2 X2W 17 X2W HA HA H 0 1 N N N 36.727 51.409 100.495 2.471 0.234 -1.387 HA X2W 18 X2W HB1C HB1C H 0 0 N N N 34.192 51.419 100.594 0.878 0.893 1.130 HB1C X2W 19 X2W HB2C HB2C H 0 0 N N N 34.327 53.112 101.254 0.729 1.762 -0.417 HB2C X2W 20 X2W H1 H1 H 0 1 N N N 35.077 51.289 102.919 2.319 -1.041 1.236 H1 X2W 21 X2W HG1C HG1C H 0 0 N N N 33.880 53.108 98.837 0.092 -0.354 -1.543 HG1C X2W 22 X2W HG2C HG2C H 0 0 N N N 35.517 53.804 99.243 0.241 -1.222 0.004 HG2C X2W 23 X2W HXT HXT H 0 1 N N N 37.274 54.632 102.682 3.828 3.420 -0.181 HXT X2W 24 X2W H21C H21C H 0 0 N N N 36.617 48.802 104.011 4.900 -2.669 1.354 H21C X2W 25 X2W H22C H22C H 0 0 N N N 37.500 50.075 104.918 3.229 -3.260 1.194 H22C X2W 26 X2W H23C H23C H 0 0 N N N 35.735 50.238 104.631 4.431 -3.640 -0.062 H23C X2W 27 X2W H3P H3P H 0 1 N N N 36.510 52.199 93.904 -3.895 -1.028 1.984 H3P X2W 28 X2W H2P H2P H 0 1 N N N 35.189 54.492 96.385 -5.918 -0.963 -0.440 H2P X2W 29 # # 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 X2W CA CB SING N N 1 X2W CA C SING N N 2 X2W CA N1 SING N N 3 X2W CB CG SING N N 4 X2W C O DOUB N N 5 X2W C OXT SING N N 6 X2W C1 O1 DOUB N N 7 X2W C1 N1 SING N N 8 X2W C1 C2 SING N N 9 X2W P O3P SING N N 10 X2W P O2P SING N N 11 X2W P O1P DOUB N N 12 X2W P OE2 SING N N 13 X2W C3 O2 DOUB N N 14 X2W C3 CG SING N N 15 X2W C3 OE2 SING N N 16 X2W CA HA SING N N 17 X2W CB HB1C SING N N 18 X2W CB HB2C SING N N 19 X2W N1 H1 SING N N 20 X2W CG HG1C SING N N 21 X2W CG HG2C SING N N 22 X2W OXT HXT SING N N 23 X2W C2 H21C SING N N 24 X2W C2 H22C SING N N 25 X2W C2 H23C SING N N 26 X2W O3P H3P SING N N 27 X2W O2P H2P SING N N 28 # # 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 X2W SMILES ACDLabs 10.04 "O=C(OP(=O)(O)O)CCC(C(=O)O)NC(=O)C" X2W SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@@H](CCC(=O)O[P](O)(O)=O)C(O)=O" X2W SMILES CACTVS 3.352 "CC(=O)N[CH](CCC(=O)O[P](O)(O)=O)C(O)=O" X2W SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O" X2W SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)NC(CCC(=O)OP(=O)(O)O)C(=O)O" X2W InChI InChI 1.03 "InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1" X2W InChIKey InChI 1.03 FCVIHFVSXHOPSW-YFKPBYRVSA-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 X2W "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline" X2W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-acetamido-5-oxo-5-phosphonooxy-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 X2W "Create component" 2010-01-18 EBI X2W "Modify descriptor" 2011-06-04 RCSB X2W "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X2W _pdbx_chem_comp_synonyms.name "N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##