data_PLU # _chem_comp.id PLU _chem_comp.name "LEUCINE PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 167.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LCP _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 PLU CA CA C 0 1 N N R 2.658 59.133 19.672 -0.498 0.329 0.099 CA PLU 1 PLU CB CB C 0 1 N N N 3.240 59.779 20.951 0.289 -0.451 1.153 CB PLU 2 PLU CG CG C 0 1 N N N 4.663 59.342 21.346 -0.177 -0.037 2.549 CG PLU 3 PLU CD1 CD1 C 0 1 N N N 4.770 57.837 21.529 0.513 -0.910 3.598 CD1 PLU 4 PLU CD2 CD2 C 0 1 N N N 5.148 60.034 22.626 0.180 1.430 2.792 CD2 PLU 5 PLU N N N 0 1 N N N 3.496 59.485 18.516 -1.912 -0.068 0.151 N PLU 6 PLU P P P 0 1 N N N 0.979 59.810 19.400 0.174 -0.034 -1.555 P PLU 7 PLU O1 O1 O 0 1 N N N 0.540 59.331 17.990 0.164 -1.496 -1.781 O1 PLU 8 PLU O2 O2 O 0 1 N N N 1.095 61.375 19.391 -0.731 0.688 -2.673 O2 PLU 9 PLU O3 O3 O 0 1 N N N 0.039 59.273 20.523 1.685 0.513 -1.652 O3 PLU 10 PLU HA HA H 0 1 N N N 2.626 58.024 19.788 -0.413 1.397 0.299 HA PLU 11 PLU HB1 1HB H 0 1 N N N 3.196 60.889 20.865 1.352 -0.235 1.046 HB1 PLU 12 PLU HB2 2HB H 0 1 N N N 2.544 59.615 21.806 0.120 -1.519 1.015 HB2 PLU 13 PLU HG HG H 0 1 N N N 5.316 59.652 20.497 -1.257 -0.164 2.625 HG PLU 14 PLU HD11 1HD1 H 0 0 N N N 5.800 57.520 21.815 0.181 -0.615 4.593 HD11 PLU 15 PLU HD12 2HD1 H 0 0 N N N 4.015 57.464 22.260 0.258 -1.956 3.426 HD12 PLU 16 PLU HD13 3HD1 H 0 0 N N N 4.418 57.293 20.620 1.593 -0.782 3.523 HD13 PLU 17 PLU HD21 1HD2 H 0 0 N N N 6.178 59.717 22.912 1.245 1.579 2.612 HD21 PLU 18 PLU HD22 2HD2 H 0 0 N N N 5.077 61.143 22.536 -0.394 2.061 2.114 HD22 PLU 19 PLU HD23 3HD2 H 0 0 N N N 4.430 59.877 23.465 -0.053 1.696 3.823 HD23 PLU 20 PLU HN1 1HN H 0 1 N N N 3.112 59.058 17.672 -1.942 -1.058 -0.039 HN1 PLU 21 PLU HN2 2HN H 0 1 N N N 4.474 59.237 18.660 -2.212 0.052 1.106 HN2 PLU 22 PLU HO2 HO2 H 0 1 N N N 0.223 61.726 19.249 -0.342 0.470 -3.531 HO2 PLU 23 PLU HO3 HO3 H 0 1 N N N -0.832 59.624 20.381 1.656 1.454 -1.429 HO3 PLU 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 PLU CA CB SING N N 1 PLU CA N SING N N 2 PLU CA P SING N N 3 PLU CA HA SING N N 4 PLU CB CG SING N N 5 PLU CB HB1 SING N N 6 PLU CB HB2 SING N N 7 PLU CG CD1 SING N N 8 PLU CG CD2 SING N N 9 PLU CG HG SING N N 10 PLU CD1 HD11 SING N N 11 PLU CD1 HD12 SING N N 12 PLU CD1 HD13 SING N N 13 PLU CD2 HD21 SING N N 14 PLU CD2 HD22 SING N N 15 PLU CD2 HD23 SING N N 16 PLU N HN1 SING N N 17 PLU N HN2 SING N N 18 PLU P O1 DOUB N N 19 PLU P O2 SING N N 20 PLU P O3 SING N N 21 PLU O2 HO2 SING N N 22 PLU O3 HO3 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 PLU SMILES ACDLabs 10.04 "O=P(O)(O)C(N)CC(C)C" PLU SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](N)[P](O)(O)=O" PLU SMILES CACTVS 3.341 "CC(C)C[CH](N)[P](O)(O)=O" PLU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](N)P(=O)(O)O" PLU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(N)P(=O)(O)O" PLU InChI InChI 1.03 "InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1" PLU InChIKey InChI 1.03 HGCAUCAWEADMPM-RXMQYKEDSA-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 PLU "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-amino-3-methylbutyl]phosphonic acid" PLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-amino-3-methyl-butyl]phosphonic 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 PLU "Create component" 1999-07-08 RCSB PLU "Modify descriptor" 2011-06-04 RCSB #