data_LBP # _chem_comp.id LBP _chem_comp.name "(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H19 N2 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-09 _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 302.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LBP _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 3LVV _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 LBP N N N 0 1 N N N 35.499 1.706 18.525 3.464 -0.744 1.822 N LBP 1 LBP P P P 0 1 N N N 32.703 -4.219 17.742 -1.964 2.179 0.113 P LBP 2 LBP S S S 0 1 N N S 32.343 -1.541 18.423 -0.646 -0.178 -0.168 S LBP 3 LBP C1 C1 C 0 1 N N N 35.895 1.307 20.908 4.563 -0.069 -0.238 C1 LBP 4 LBP O1 O1 O 0 1 N N N 35.583 0.814 22.046 4.936 -0.313 -1.504 O1 LBP 5 LBP CA CA C 0 1 N N S 34.898 1.236 19.771 3.387 -0.801 0.356 CA LBP 6 LBP CB CB C 0 1 N N N 34.339 -0.200 19.558 2.088 -0.143 -0.112 CB LBP 7 LBP CD CD C 0 1 N N N 31.094 -1.272 17.318 -2.015 -1.192 0.457 CD LBP 8 LBP CE CE C 0 1 N N N 30.419 0.124 17.418 -1.902 -2.608 -0.110 CE LBP 9 LBP CF CF C 0 1 N N N 29.376 0.309 16.309 -3.115 -3.431 0.326 CF LBP 10 LBP CG CG C 0 1 N N N 33.181 -0.099 18.573 0.894 -0.959 0.388 CG LBP 11 LBP NS NS N 0 1 N N N 33.331 -2.674 17.997 -0.738 1.158 0.493 NS LBP 12 LBP OS OS O 0 1 N N N 31.623 -1.632 19.817 -0.697 0.042 -1.571 OS LBP 13 LBP C18 C18 C 0 1 N N N 28.682 1.661 16.351 -3.002 -4.847 -0.241 C18 LBP 14 LBP O1T O1T O 0 1 N N N 36.984 1.911 20.715 5.171 0.737 0.426 O1T LBP 15 LBP OP1 OP1 O 0 1 N N N 31.247 -4.043 17.640 -1.754 3.578 0.881 OP1 LBP 16 LBP OP2 OP2 O 0 1 N N N 33.068 -5.009 18.965 -1.975 2.435 -1.476 OP2 LBP 17 LBP OP3 OP3 O 0 1 N N N 33.483 -4.577 16.477 -3.252 1.578 0.525 OP3 LBP 18 LBP HN HN H 0 1 N N N 34.825 1.651 17.788 3.449 0.211 2.148 HN LBP 19 LBP HNA HNA H 0 1 N N N 35.796 2.655 18.635 2.722 -1.281 2.244 HNA LBP 20 LBP HO1 HO1 H 0 1 N N N 36.282 0.982 22.667 5.696 0.180 -1.841 HO1 LBP 21 LBP HA HA H 0 1 N N N 34.060 1.890 20.053 3.405 -1.842 0.032 HA LBP 22 LBP HB HB H 0 1 N N N 35.124 -0.856 19.154 2.029 0.870 0.287 HB LBP 23 LBP HBA HBA H 0 1 N N N 33.988 -0.615 20.514 2.072 -0.106 -1.202 HBA LBP 24 LBP HD HD H 0 1 N N N 31.516 -1.367 16.307 -1.971 -1.231 1.545 HD LBP 25 LBP HDA HDA H 0 1 N N N 30.319 -2.031 17.499 -2.964 -0.752 0.148 HDA LBP 26 LBP HE HE H 0 1 N N N 29.922 0.212 18.395 -1.866 -2.562 -1.199 HE LBP 27 LBP HEA HEA H 0 1 N N N 31.190 0.902 17.318 -0.992 -3.077 0.264 HEA LBP 28 LBP HF HF H 0 1 N N N 29.886 0.215 15.339 -3.151 -3.477 1.414 HF LBP 29 LBP HFA HFA H 0 1 N N N 28.611 -0.473 16.424 -4.026 -2.962 -0.048 HFA LBP 30 LBP HG HG H 0 1 N N N 33.584 0.175 17.587 0.910 -0.996 1.477 HG LBP 31 LBP HGA HGA H 0 1 N N N 32.485 0.674 18.931 0.953 -1.971 -0.011 HGA LBP 32 LBP H18 H18 H 0 1 N N N 27.951 1.724 15.531 -2.966 -4.801 -1.330 H18 LBP 33 LBP H18A H18A H 0 0 N N N 28.164 1.777 17.314 -2.092 -5.317 0.132 H18A LBP 34 LBP H18B H18B H 0 0 N N N 29.429 2.460 16.238 -3.866 -5.434 0.069 H18B LBP 35 LBP HOP1 HOP1 H 0 0 N N N 30.973 -4.185 16.742 -2.444 4.232 0.702 HOP1 LBP 36 LBP HOP2 HOP2 H 0 0 N N N 33.753 -5.630 18.748 -1.160 2.828 -1.817 HOP2 LBP 37 # 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 LBP N CA SING N N 1 LBP P NS SING N N 2 LBP P OP2 SING N N 3 LBP S CG SING N N 4 LBP S OS DOUB N N 5 LBP C1 O1 SING N N 6 LBP CA C1 SING N N 7 LBP CB CA SING N N 8 LBP CD S SING N N 9 LBP CD CE SING N N 10 LBP CF CE SING N N 11 LBP CF C18 SING N N 12 LBP CG CB SING N N 13 LBP NS S DOUB N N 14 LBP O1T C1 DOUB N N 15 LBP OP1 P SING N N 16 LBP OP3 P DOUB N N 17 LBP N HN SING N N 18 LBP N HNA SING N N 19 LBP O1 HO1 SING N N 20 LBP CA HA SING N N 21 LBP CB HB SING N N 22 LBP CB HBA SING N N 23 LBP CD HD SING N N 24 LBP CD HDA SING N N 25 LBP CE HE SING N N 26 LBP CE HEA SING N N 27 LBP CF HF SING N N 28 LBP CF HFA SING N N 29 LBP CG HG SING N N 30 LBP CG HGA SING N N 31 LBP C18 H18 SING N N 32 LBP C18 H18A SING N N 33 LBP C18 H18B SING N N 34 LBP OP1 HOP1 SING N N 35 LBP OP2 HOP2 SING N N 36 # 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 LBP SMILES ACDLabs 12.01 "O=S(=NP(=O)(O)O)(CCC(N)C(=O)O)CCCC" LBP SMILES_CANONICAL CACTVS 3.370 "CCCC[S@](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O" LBP SMILES CACTVS 3.370 "CCCC[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O" LBP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N" LBP SMILES "OpenEye OEToolkits" 1.7.0 "CCCCS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N" LBP InChI InChI 1.03 "InChI=1S/C8H19N2O6PS/c1-2-3-5-18(16,10-17(13,14)15)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H,11,12)(H2,13,14,15)/t7-,18-/m0/s1" LBP InChIKey InChI 1.03 ZUVPFRZYYQZWPS-VIIUKITBSA-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 LBP "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid" LBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-4-(S-butyl-N-phosphono-sulfonimidoyl)butanoic 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 LBP "Create component" 2010-03-09 RCSB LBP "Modify descriptor" 2011-06-04 RCSB #