data_LU0 # _chem_comp.id LU0 _chem_comp.name "Sulphamoil Leucine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2018-06-08 _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 210.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LU0 _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 6F75 _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 LU0 O15 O1 O 0 1 N N N 66.108 -50.318 11.149 -0.914 -2.975 0.655 O15 LU0 1 LU0 C14 C1 C 0 1 N N N 64.867 -50.314 11.010 -0.187 -2.060 -0.006 C14 LU0 2 LU0 O16 O2 O 0 1 N N N 64.325 -50.020 9.935 0.750 -2.408 -0.684 O16 LU0 3 LU0 C13 C2 C 0 1 N N S 63.983 -50.609 12.184 -0.539 -0.599 0.099 C13 LU0 4 LU0 C12 C3 C 0 1 N N N 64.122 -49.462 13.182 -1.964 -0.380 -0.415 C12 LU0 5 LU0 C1 C4 C 0 1 N N N 63.979 -48.037 12.661 -2.367 1.079 -0.194 C1 LU0 6 LU0 C3 C5 C 0 1 N N N 64.661 -47.067 13.635 -3.741 1.329 -0.818 C3 LU0 7 LU0 C2 C6 C 0 1 N N N 62.517 -47.701 12.441 -2.429 1.370 1.307 C2 LU0 8 LU0 N17 N1 N 0 1 N N N 64.410 -51.803 12.923 0.397 0.188 -0.708 N17 LU0 9 LU0 S18 S1 S 0 1 N N N 64.280 -53.214 12.170 1.732 0.866 -0.001 S18 LU0 10 LU0 O21 O3 O 0 1 N N N 64.817 -53.103 10.846 2.445 1.525 -1.039 O21 LU0 11 LU0 O20 O4 O 0 1 N N N 65.044 -54.165 12.924 1.273 1.529 1.169 O20 LU0 12 LU0 N19 N2 N 0 1 N N N 62.756 -53.683 12.203 2.698 -0.376 0.514 N19 LU0 13 LU0 H1 H1 H 0 1 N N N 66.520 -50.070 10.330 -0.649 -3.900 0.558 H1 LU0 14 LU0 H2 H2 H 0 1 N N N 62.936 -50.702 11.861 -0.476 -0.283 1.140 H2 LU0 15 LU0 H3 H3 H 0 1 N N N 63.353 -49.606 13.955 -2.006 -0.612 -1.479 H3 LU0 16 LU0 H4 H4 H 0 1 N N N 65.120 -49.545 13.638 -2.649 -1.032 0.126 H4 LU0 17 LU0 H5 H5 H 0 1 N N N 64.498 -47.971 11.694 -1.632 1.734 -0.661 H5 LU0 18 LU0 H6 H6 H 0 1 N N N 65.716 -47.353 13.760 -4.477 0.674 -0.352 H6 LU0 19 LU0 H7 H7 H 0 1 N N N 64.604 -46.044 13.234 -4.029 2.369 -0.661 H7 LU0 20 LU0 H8 H8 H 0 1 N N N 64.152 -47.108 14.609 -3.698 1.122 -1.888 H8 LU0 21 LU0 H9 H9 H 0 1 N N N 62.429 -46.671 12.065 -1.450 1.192 1.752 H9 LU0 22 LU0 H10 H10 H 0 1 N N N 62.088 -48.397 11.705 -2.716 2.410 1.464 H10 LU0 23 LU0 H11 H11 H 0 1 N N N 61.973 -47.792 13.393 -3.164 0.715 1.774 H11 LU0 24 LU0 H12 H12 H 0 1 N N N 63.860 -51.854 13.756 0.234 0.312 -1.656 H12 LU0 25 LU0 H13 H13 H 0 1 N N N 62.445 -53.740 13.152 2.424 -1.296 0.370 H13 LU0 26 LU0 H14 H14 H 0 1 N N N 62.193 -53.022 11.707 3.538 -0.185 0.959 H14 LU0 27 # 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 LU0 O16 C14 DOUB N N 1 LU0 O21 S18 DOUB N N 2 LU0 C14 O15 SING N N 3 LU0 C14 C13 SING N N 4 LU0 S18 N19 SING N N 5 LU0 S18 N17 SING N N 6 LU0 S18 O20 DOUB N N 7 LU0 C13 N17 SING N N 8 LU0 C13 C12 SING N N 9 LU0 C2 C1 SING N N 10 LU0 C1 C12 SING N N 11 LU0 C1 C3 SING N N 12 LU0 O15 H1 SING N N 13 LU0 C13 H2 SING N N 14 LU0 C12 H3 SING N N 15 LU0 C12 H4 SING N N 16 LU0 C1 H5 SING N N 17 LU0 C3 H6 SING N N 18 LU0 C3 H7 SING N N 19 LU0 C3 H8 SING N N 20 LU0 C2 H9 SING N N 21 LU0 C2 H10 SING N N 22 LU0 C2 H11 SING N N 23 LU0 N17 H12 SING N N 24 LU0 N19 H13 SING N N 25 LU0 N19 H14 SING N N 26 # 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 LU0 InChI InChI 1.03 "InChI=1S/C6H14N2O4S/c1-4(2)3-5(6(9)10)8-13(7,11)12/h4-5,8H,3H2,1-2H3,(H,9,10)(H2,7,11,12)/t5-/m0/s1" LU0 InChIKey InChI 1.03 WYJHWWUFTZEBIK-YFKPBYRVSA-N LU0 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[S](N)(=O)=O)C(O)=O" LU0 SMILES CACTVS 3.385 "CC(C)C[CH](N[S](N)(=O)=O)C(O)=O" LU0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)O)NS(=O)(=O)N" LU0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)O)NS(=O)(=O)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 LU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-methyl-2-(sulfamoylamino)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 LU0 "Create component" 2017-12-07 EBI LU0 "Initial release" 2018-06-13 RCSB #