data_LSX # _chem_comp.id LSX _chem_comp.name "[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-04 _chem_comp.pdbx_modified_date 2014-11-21 _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 303.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSX _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 3VWG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LSX C2 C2 C 0 1 Y N N -15.225 17.296 14.729 -2.421 0.042 1.325 C2 LSX 1 LSX C3 C3 C 0 1 Y N N -14.422 16.167 14.604 -1.472 0.084 0.320 C3 LSX 2 LSX C4 C4 C 0 1 Y N N -14.266 15.322 15.699 -1.807 0.570 -0.930 C4 LSX 3 LSX C6 C6 C 0 1 Y N N -15.716 16.709 17.017 -4.046 0.972 -0.173 C6 LSX 4 LSX C7 C7 C 0 1 N N S -13.683 15.848 13.348 -0.071 -0.400 0.589 C7 LSX 5 LSX O9 O9 O 0 1 N N N -15.831 16.272 11.768 0.095 -1.865 -1.799 O9 LSX 6 LSX C13 C13 C 0 1 N N N -11.730 17.419 13.950 2.351 0.190 0.414 C13 LSX 7 LSX C14 C14 C 0 1 N N N -10.827 16.218 14.202 3.327 1.244 -0.039 C14 LSX 8 LSX C17 C17 C 0 1 N N N -11.071 16.351 16.698 5.593 2.120 -0.233 C17 LSX 9 LSX O15 O15 O 0 1 N N N -10.332 15.606 13.263 2.928 2.228 -0.626 O15 LSX 10 LSX N16 N16 N 0 1 N N N -10.584 15.792 15.442 4.644 1.095 0.208 N16 LSX 11 LSX O18 O18 O 0 1 N N N -9.754 14.670 15.534 5.109 -0.054 0.893 O18 LSX 12 LSX C12 C12 C 0 1 N N N -12.815 17.047 12.911 0.933 0.601 0.012 C12 LSX 13 LSX P8 P8 P 0 1 N N N -14.774 15.225 12.017 0.172 -2.026 -0.199 P8 LSX 14 LSX O11 O11 O 0 1 N N N -15.263 13.912 12.570 1.615 -2.611 0.213 O11 LSX 15 LSX O10 O10 O 0 1 N N N -13.841 15.016 10.847 -0.886 -2.957 0.255 O10 LSX 16 LSX C5 C5 C 0 1 Y N N -14.907 15.588 16.900 -3.092 1.014 -1.179 C5 LSX 17 LSX C1 C1 C 0 1 Y N N -15.881 17.560 15.925 -3.707 0.484 1.081 C1 LSX 18 LSX O19 O19 O 0 1 N N N -16.361 16.964 18.205 -5.310 1.408 -0.415 O19 LSX 19 LSX C20 C20 C 0 1 N N N -17.115 18.181 18.350 -6.240 1.335 0.668 C20 LSX 20 LSX H1 H1 H 0 1 N N N -15.339 17.970 13.893 -2.159 -0.342 2.299 H1 LSX 21 LSX H2 H2 H 0 1 N N N -13.638 14.448 15.612 -1.064 0.602 -1.713 H2 LSX 22 LSX H3 H3 H 0 1 N N N -13.001 15.011 13.560 0.083 -0.490 1.664 H3 LSX 23 LSX H4 H4 H 0 1 N N N -15.724 16.629 10.894 -0.776 -1.599 -2.125 H4 LSX 24 LSX H5 H5 H 0 1 N N N -11.127 18.255 13.566 2.600 -0.762 -0.055 H5 LSX 25 LSX H6 H6 H 0 1 N N N -12.213 17.717 14.892 2.405 0.086 1.498 H6 LSX 26 LSX H7 H7 H 0 1 N N N -10.682 15.759 17.539 5.344 3.072 0.236 H7 LSX 27 LSX H8 H8 H 0 1 N N N -10.728 17.392 16.793 6.603 1.827 0.054 H8 LSX 28 LSX H9 H9 H 0 1 N N N -12.171 16.324 16.709 5.538 2.224 -1.317 H9 LSX 29 LSX H10 H10 H 0 1 N N N -9.501 14.391 14.662 6.068 -0.072 1.024 H10 LSX 30 LSX H11 H11 H 0 1 N N N -12.319 16.794 11.962 0.852 0.611 -1.075 H11 LSX 31 LSX H12 H12 H 0 1 N N N -13.470 17.918 12.761 0.719 1.596 0.402 H12 LSX 32 LSX H13 H13 H 0 1 N N N -14.886 13.197 12.070 1.732 -2.734 1.165 H13 LSX 33 LSX H14 H14 H 0 1 N N N -14.777 14.924 17.742 -3.353 1.393 -2.156 H14 LSX 34 LSX H15 H15 H 0 1 N N N -16.520 18.426 16.009 -4.449 0.447 1.865 H15 LSX 35 LSX H16 H16 H 0 1 N N N -17.560 18.220 19.355 -6.344 0.299 0.988 H16 LSX 36 LSX H17 H17 H 0 1 N N N -16.448 19.044 18.211 -5.877 1.938 1.500 H17 LSX 37 LSX H18 H18 H 0 1 N N N -17.914 18.210 17.594 -7.209 1.713 0.341 H18 LSX 38 # 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 LSX O10 P8 DOUB N N 1 LSX O9 P8 SING N N 2 LSX P8 O11 SING N N 3 LSX P8 C7 SING N N 4 LSX C12 C7 SING N N 5 LSX C12 C13 SING N N 6 LSX O15 C14 DOUB N N 7 LSX C7 C3 SING N N 8 LSX C13 C14 SING N N 9 LSX C14 N16 SING N N 10 LSX C3 C2 DOUB Y N 11 LSX C3 C4 SING Y N 12 LSX C2 C1 SING Y N 13 LSX N16 O18 SING N N 14 LSX N16 C17 SING N N 15 LSX C4 C5 DOUB Y N 16 LSX C1 C6 DOUB Y N 17 LSX C5 C6 SING Y N 18 LSX C6 O19 SING N N 19 LSX O19 C20 SING N N 20 LSX C2 H1 SING N N 21 LSX C4 H2 SING N N 22 LSX C7 H3 SING N N 23 LSX O9 H4 SING N N 24 LSX C13 H5 SING N N 25 LSX C13 H6 SING N N 26 LSX C17 H7 SING N N 27 LSX C17 H8 SING N N 28 LSX C17 H9 SING N N 29 LSX O18 H10 SING N N 30 LSX C12 H11 SING N N 31 LSX C12 H12 SING N N 32 LSX O11 H13 SING N N 33 LSX C5 H14 SING N N 34 LSX C1 H15 SING N N 35 LSX C20 H16 SING N N 36 LSX C20 H17 SING N N 37 LSX C20 H18 SING N N 38 # 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 LSX SMILES ACDLabs 12.01 "O=P(O)(O)C(c1ccc(OC)cc1)CCC(=O)N(O)C" LSX InChI InChI 1.03 "InChI=1S/C12H18NO6P/c1-13(15)12(14)8-7-11(20(16,17)18)9-3-5-10(19-2)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1" LSX InChIKey InChI 1.03 VLBYPFQOJHBTHH-NSHDSACASA-N LSX SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[C@H](CCC(=O)N(C)O)[P](O)(O)=O" LSX SMILES CACTVS 3.370 "COc1ccc(cc1)[CH](CCC(=O)N(C)O)[P](O)(O)=O" LSX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C(=O)CC[C@@H](c1ccc(cc1)OC)P(=O)(O)O)O" LSX SMILES "OpenEye OEToolkits" 1.7.6 "CN(C(=O)CCC(c1ccc(cc1)OC)P(=O)(O)O)O" # 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 LSX "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid" LSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S)-1-(4-methoxyphenyl)-4-[methyl(oxidanyl)amino]-4-oxidanylidene-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 LSX "Create component" 2012-10-04 PDBJ LSX "Initial release" 2014-11-26 RCSB #