data_NO5 # _chem_comp.id NO5 _chem_comp.name "(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 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 2019-12-09 _chem_comp.pdbx_modified_date 2019-12-13 _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 196.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NO5 _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 6TNK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NO5 C13 C1 C 0 1 N N S -63.124 50.235 11.893 0.820 0.064 -0.073 C13 NO5 1 NO5 C12 C2 C 0 1 N N N -62.843 49.018 12.706 1.699 1.215 0.420 C12 NO5 2 NO5 C2 C3 C 0 1 N N N -64.037 48.399 13.366 2.925 1.345 -0.486 C2 NO5 3 NO5 C1 C4 C 0 1 N N N -62.060 47.945 11.926 0.899 2.519 0.384 C1 NO5 4 NO5 C14 C5 C 0 1 N N N -64.078 50.020 10.704 1.559 -1.239 0.094 C14 NO5 5 NO5 O20 O1 O 0 1 N N N -64.642 53.618 12.771 -1.842 1.167 -0.956 O20 NO5 6 NO5 S18 S1 S 0 1 N N N -63.784 52.855 11.901 -1.884 0.062 -0.062 S18 NO5 7 NO5 O21 O2 O 0 1 N N N -64.318 52.654 10.550 -2.873 -0.082 0.948 O21 NO5 8 NO5 N19 N1 N 0 1 N N N -62.329 53.377 11.930 -1.976 -1.297 -1.004 N19 NO5 9 NO5 N17 N2 N 0 1 N N N -63.813 51.325 12.615 -0.419 0.027 0.708 N17 NO5 10 NO5 O15 O3 O 0 1 N N N -63.616 49.533 9.557 1.098 -2.109 0.793 O15 NO5 11 NO5 O16 O4 O 0 1 N N N -65.401 49.797 10.895 2.729 -1.432 -0.534 O16 NO5 12 NO5 H1 H1 H 0 1 N N N -62.172 50.620 11.498 0.582 0.214 -1.126 H1 NO5 13 NO5 H2 H2 H 0 1 N N N -62.176 49.339 13.520 2.021 1.015 1.442 H2 NO5 14 NO5 H3 H3 H 0 1 N N N -63.723 47.513 13.937 2.603 1.546 -1.507 H3 NO5 15 NO5 H4 H4 H 0 1 N N N -64.499 49.129 14.047 3.551 2.165 -0.134 H4 NO5 16 NO5 H5 H5 H 0 1 N N N -64.766 48.100 12.599 3.495 0.416 -0.460 H5 NO5 17 NO5 H6 H6 H 0 1 N N N -61.883 47.075 12.575 0.081 2.463 1.103 H6 NO5 18 NO5 H7 H7 H 0 1 N N N -62.642 47.634 11.046 1.552 3.353 0.641 H7 NO5 19 NO5 H8 H8 H 0 1 N N N -61.095 48.360 11.599 0.493 2.670 -0.616 H8 NO5 20 NO5 H9 H9 H 0 1 N N N -62.034 53.490 12.879 -1.240 -1.928 -1.019 H9 NO5 21 NO5 H10 H10 H 0 1 N N N -61.730 52.721 11.470 -2.767 -1.463 -1.541 H10 NO5 22 NO5 H11 H11 H 0 1 N N N -64.771 51.059 12.720 -0.381 -0.019 1.676 H11 NO5 23 NO5 H12 H12 H 0 1 N N N -65.753 49.322 10.151 3.166 -2.284 -0.397 H12 NO5 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 NO5 O15 C14 DOUB N N 1 NO5 O21 S18 DOUB N N 2 NO5 C14 O16 SING N N 3 NO5 C14 C13 SING N N 4 NO5 C13 N17 SING N N 5 NO5 C13 C12 SING N N 6 NO5 S18 N19 SING N N 7 NO5 S18 N17 SING N N 8 NO5 S18 O20 DOUB N N 9 NO5 C1 C12 SING N N 10 NO5 C12 C2 SING N N 11 NO5 C13 H1 SING N N 12 NO5 C12 H2 SING N N 13 NO5 C2 H3 SING N N 14 NO5 C2 H4 SING N N 15 NO5 C2 H5 SING N N 16 NO5 C1 H6 SING N N 17 NO5 C1 H7 SING N N 18 NO5 C1 H8 SING N N 19 NO5 N19 H9 SING N N 20 NO5 N19 H10 SING N N 21 NO5 N17 H11 SING N N 22 NO5 O16 H12 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 NO5 InChI InChI 1.03 "InChI=1S/C5H12N2O4S/c1-3(2)4(5(8)9)7-12(6,10)11/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11)/t4-/m0/s1" NO5 InChIKey InChI 1.03 IIRKLFOBJZBWGF-BYPYZUCNSA-N NO5 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](N[S](N)(=O)=O)C(O)=O" NO5 SMILES CACTVS 3.385 "CC(C)[CH](N[S](N)(=O)=O)C(O)=O" NO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](C(=O)O)NS(=O)(=O)N" NO5 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)O)NS(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id NO5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-3-methyl-2-(sulfamoylamino)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 NO5 "Create component" 2019-12-09 PDBE NO5 "Initial release" 2019-12-18 RCSB ##