data_7B0 # _chem_comp.id 7B0 _chem_comp.name "(2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-27 _chem_comp.pdbx_modified_date 2016-10-21 _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 225.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B0 _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 5LYD _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 7B0 C2 C1 C 0 1 N N N 60.644 38.082 44.785 1.183 2.061 0.044 C2 7B0 1 7B0 O4 O1 O 0 1 N N N 62.853 37.445 43.168 1.301 -1.759 -1.294 O4 7B0 2 7B0 C8 C2 C 0 1 N N N 59.578 37.195 47.363 -2.026 -0.009 -0.207 C8 7B0 3 7B0 C11 C3 C 0 1 N N N 59.066 37.438 48.781 -3.475 0.312 0.166 C11 7B0 4 7B0 C14 C4 C 0 1 N N N 57.563 37.197 48.874 -4.372 -0.871 -0.206 C14 7B0 5 7B0 N17 N1 N 0 1 N N N 57.248 35.825 48.417 -5.762 -0.562 0.153 N17 7B0 6 7B0 C5 C5 C 0 1 N N N 61.042 37.621 47.208 -1.130 1.173 0.165 C5 7B0 7 7B0 C4 C6 C 0 1 N N S 61.567 37.390 45.793 0.319 0.852 -0.208 C4 7B0 8 7B0 O3 O2 O 0 1 N N N 60.677 39.301 44.644 0.930 3.212 -0.599 O3 7B0 9 7B0 O1 O3 O 0 1 N N N 59.843 37.417 44.123 2.099 1.996 0.828 O1 7B0 10 7B0 N1 N2 N 0 1 N N N 62.925 37.951 45.689 0.796 -0.268 0.607 N1 7B0 11 7B0 S1 S1 S 0 1 N N N 63.728 37.382 44.390 1.846 -1.374 -0.039 S1 7B0 12 7B0 O2 O4 O 0 1 N N N 64.952 38.220 44.158 2.141 -2.300 0.998 O2 7B0 13 7B0 N2 N3 N 0 1 N N N 64.186 35.842 44.668 3.259 -0.575 -0.369 N2 7B0 14 7B0 H1 H1 H 0 1 N N N 58.962 37.772 46.658 -1.700 -0.897 0.335 H1 7B0 15 7B0 H2 H2 H 0 1 N N N 59.492 36.123 47.132 -1.960 -0.193 -1.279 H2 7B0 16 7B0 H3 H3 H 0 1 N N N 59.582 36.754 49.471 -3.542 0.495 1.239 H3 7B0 17 7B0 H4 H4 H 0 1 N N N 59.281 38.478 49.067 -3.801 1.200 -0.375 H4 7B0 18 7B0 H5 H5 H 0 1 N N N 57.036 37.924 48.238 -4.305 -1.054 -1.278 H5 7B0 19 7B0 H6 H6 H 0 1 N N N 57.237 37.319 49.918 -4.045 -1.759 0.336 H6 7B0 20 7B0 H7 H7 H 0 1 N N N 56.262 35.671 48.479 -6.375 -1.329 -0.083 H7 7B0 21 7B0 H8 H8 H 0 1 N N N 57.543 35.714 47.468 -5.840 -0.325 1.130 H8 7B0 22 7B0 H10 H10 H 0 1 N N N 61.656 37.040 47.912 -1.456 2.061 -0.377 H10 7B0 23 7B0 H11 H11 H 0 1 N N N 61.126 38.692 47.446 -1.196 1.357 1.237 H11 7B0 24 7B0 H12 H12 H 0 1 N N N 61.588 36.310 45.584 0.371 0.582 -1.263 H12 7B0 25 7B0 H13 H13 H 0 1 N N N 60.032 39.563 43.998 1.511 3.960 -0.405 H13 7B0 26 7B0 H14 H14 H 0 1 N N N 63.437 37.711 46.514 0.498 -0.361 1.525 H14 7B0 27 7B0 H15 H15 H 0 1 N N N 64.767 35.808 45.481 3.337 0.373 -0.174 H15 7B0 28 7B0 H16 H16 H 0 1 N N N 63.376 35.274 44.814 4.008 -1.054 -0.757 H16 7B0 29 # 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 7B0 O4 S1 DOUB N N 1 7B0 O1 C2 DOUB N N 2 7B0 O2 S1 DOUB N N 3 7B0 S1 N2 SING N N 4 7B0 S1 N1 SING N N 5 7B0 O3 C2 SING N N 6 7B0 C2 C4 SING N N 7 7B0 N1 C4 SING N N 8 7B0 C4 C5 SING N N 9 7B0 C5 C8 SING N N 10 7B0 C8 C11 SING N N 11 7B0 N17 C14 SING N N 12 7B0 C11 C14 SING N N 13 7B0 C8 H1 SING N N 14 7B0 C8 H2 SING N N 15 7B0 C11 H3 SING N N 16 7B0 C11 H4 SING N N 17 7B0 C14 H5 SING N N 18 7B0 C14 H6 SING N N 19 7B0 N17 H7 SING N N 20 7B0 N17 H8 SING N N 21 7B0 C5 H10 SING N N 22 7B0 C5 H11 SING N N 23 7B0 C4 H12 SING N N 24 7B0 O3 H13 SING N N 25 7B0 N1 H14 SING N N 26 7B0 N2 H15 SING N N 27 7B0 N2 H16 SING N N 28 # 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 7B0 InChI InChI 1.03 "InChI=1S/C6H15N3O4S/c7-4-2-1-3-5(6(10)11)9-14(8,12)13/h5,9H,1-4,7H2,(H,10,11)(H2,8,12,13)/t5-/m0/s1" 7B0 InChIKey InChI 1.03 IASBEZUWLDLXMF-YFKPBYRVSA-N 7B0 SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](N[S](N)(=O)=O)C(O)=O" 7B0 SMILES CACTVS 3.385 "NCCCC[CH](N[S](N)(=O)=O)C(O)=O" 7B0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCN)C[C@@H](C(=O)O)NS(=O)(=O)N" 7B0 SMILES "OpenEye OEToolkits" 2.0.6 "C(CCN)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 7B0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic 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 7B0 "Create component" 2016-09-27 EBI 7B0 "Initial release" 2016-10-26 RCSB #