data_LY0 # _chem_comp.id LY0 _chem_comp.name "(2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 195.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LY0 _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 3LY0 _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 LY0 P P P 0 1 N N N 65.302 30.523 30.114 -1.097 -0.323 -0.237 P LY0 1 LY0 C1 C1 C 0 1 N N N 67.531 29.985 28.522 -2.577 1.559 1.102 C1 LY0 2 LY0 N1 N1 N 0 1 N N N 65.369 30.515 27.433 -3.745 0.113 -0.493 N1 LY0 3 LY0 C2 C2 C 0 1 N N R 66.022 29.878 28.564 -2.496 0.846 -0.250 C2 LY0 4 LY0 C4 C4 C 0 1 N N N 65.809 29.475 31.535 0.453 0.588 0.064 C4 LY0 5 LY0 C5 C5 C 0 1 N N R 66.326 30.219 32.733 1.639 -0.373 -0.049 C5 LY0 6 LY0 C6 C6 C 0 1 N N N 65.462 31.386 33.123 2.916 0.418 -0.169 C6 LY0 7 LY0 C7 C7 C 0 1 N N N 66.747 29.341 33.884 1.701 -1.255 1.199 C7 LY0 8 LY0 O31 O31 O 0 1 N N N 63.807 30.507 29.901 -1.018 -1.012 -1.544 O31 LY0 9 LY0 O32 O32 O 0 1 N N N 65.761 32.007 30.307 -1.317 -1.409 0.930 O32 LY0 10 LY0 O61 O61 O 0 1 N N N 65.951 32.307 33.990 4.092 -0.219 -0.280 O61 LY0 11 LY0 O62 O62 O 0 1 N N N 64.319 31.537 32.656 2.882 1.626 -0.164 O62 LY0 12 LY0 H1 H1 H 0 1 N N N 67.901 29.582 27.568 -2.726 0.823 1.892 H1 LY0 13 LY0 H1A H1A H 0 1 N N N 67.826 31.041 28.613 -1.650 2.103 1.282 H1A LY0 14 LY0 H1B H1B H 0 1 N N N 67.962 29.410 29.355 -3.413 2.258 1.094 H1B LY0 15 LY0 HN1 HN1 H 0 1 N N N 65.760 30.165 26.582 -3.873 -0.619 0.190 HN1 LY0 16 LY0 HN1A HN1A H 0 0 N N N 64.390 30.314 27.457 -4.536 0.739 -0.504 HN1A LY0 17 LY0 H2 H2 H 0 1 N N N 65.829 28.796 28.511 -2.347 1.582 -1.040 H2 LY0 18 LY0 H4 H4 H 0 1 N N N 64.926 28.902 31.856 0.558 1.382 -0.675 H4 LY0 19 LY0 H4A H4A H 0 1 N N N 66.612 28.810 31.186 0.431 1.022 1.064 H4A LY0 20 LY0 H5 H5 H 0 1 N N N 67.274 30.666 32.399 1.516 -1.000 -0.932 H5 LY0 21 LY0 H7 H7 H 0 1 N N N 67.109 29.969 34.711 2.546 -1.939 1.119 H7 LY0 22 LY0 H7A H7A H 0 1 N N N 65.887 28.746 34.225 1.824 -0.628 2.082 H7A LY0 23 LY0 H7B H7B H 0 1 N N N 67.552 28.667 33.556 0.777 -1.827 1.286 H7B LY0 24 LY0 HO32 HO32 H 0 0 N N N 65.007 32.582 30.250 -1.378 -1.028 1.817 HO32 LY0 25 LY0 HO61 HO61 H 0 0 N N N 65.303 32.988 34.128 4.884 0.330 -0.354 HO61 LY0 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 LY0 C2 P SING N N 1 LY0 O31 P DOUB N N 2 LY0 P O32 SING N N 3 LY0 P C4 SING N N 4 LY0 C1 C2 SING N N 5 LY0 C1 H1 SING N N 6 LY0 C1 H1A SING N N 7 LY0 C1 H1B SING N N 8 LY0 N1 C2 SING N N 9 LY0 N1 HN1 SING N N 10 LY0 N1 HN1A SING N N 11 LY0 C2 H2 SING N N 12 LY0 C4 C5 SING N N 13 LY0 C4 H4 SING N N 14 LY0 C4 H4A SING N N 15 LY0 C5 C6 SING N N 16 LY0 C5 C7 SING N N 17 LY0 C5 H5 SING N N 18 LY0 O62 C6 DOUB N N 19 LY0 C6 O61 SING N N 20 LY0 C7 H7 SING N N 21 LY0 C7 H7A SING N N 22 LY0 C7 H7B SING N N 23 LY0 O32 HO32 SING N N 24 LY0 O61 HO61 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 LY0 SMILES_CANONICAL CACTVS 3.352 "C[C@H](N)[P](O)(=O)C[C@H](C)C(O)=O" LY0 SMILES CACTVS 3.352 "C[CH](N)[P](O)(=O)C[CH](C)C(O)=O" LY0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C[P@](=O)([C@H](C)N)O)C(=O)O" LY0 SMILES "OpenEye OEToolkits" 1.7.0 "CC(CP(=O)(C(C)N)O)C(=O)O" LY0 InChI InChI 1.03 "InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5+/m0/s1" LY0 InChIKey InChI 1.03 XXVGIEKADYFHOF-CRCLSJGQSA-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 LY0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-[[(1R)-1-azanylethyl]-hydroxy-phosphoryl]-2-methyl-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 LY0 "Create component" 2010-02-26 RCSB LY0 "Modify descriptor" 2011-06-04 RCSB #