data_15A # _chem_comp.id 15A _chem_comp.name "(2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C8 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-18 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 219.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 15A _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 2VQT _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 15A O6 O6 O 0 1 N N N 26.887 49.736 -3.553 0.019 3.423 0.103 O6 15A 1 15A C6 C6 C 0 1 N N N 25.994 49.652 -2.591 -1.046 2.552 0.491 C6 15A 2 15A C5 C5 C 0 1 N N R 26.351 48.422 -1.719 -0.893 1.209 -0.224 C5 15A 3 15A C4 C4 C 0 1 N N R 27.527 48.578 -0.710 -2.098 0.318 0.093 C4 15A 4 15A O4 O4 O 0 1 N N N 27.229 49.537 0.207 -3.286 0.922 -0.423 O4 15A 5 15A C3 C3 C 0 1 N N S 27.977 47.233 -0.040 -1.903 -1.056 -0.554 C3 15A 6 15A O3 O3 O 0 1 N N N 29.289 47.118 0.084 -3.049 -1.870 -0.301 O3 15A 7 15A C2 C2 C 0 1 N N R 27.420 45.967 -0.778 -0.658 -1.724 0.042 C2 15A 8 15A O2 O2 O 0 1 N N N 28.027 44.783 -0.491 -0.873 -1.988 1.430 O2 15A 9 15A N5 N5 N 0 1 N N N 26.586 47.331 -2.592 0.329 0.537 0.244 N5 15A 10 15A C1 C1 C 0 1 N N N 27.315 46.242 -2.269 0.515 -0.781 -0.122 C1 15A 11 15A N1 N1 N 0 1 N N N 27.899 45.426 -3.168 1.649 -1.195 -0.587 N1 15A 12 15A C7 C7 C 0 1 N N N 28.131 45.710 -4.547 2.766 -0.259 -0.734 C7 15A 13 15A C8 C8 C 0 1 N N N 29.321 46.651 -4.911 3.899 -0.664 0.212 C8 15A 14 15A N2 N2 N 0 1 N N N 30.601 45.958 -4.672 5.019 0.275 0.064 N2 15A 15 15A H6 H6 H 0 1 N N N 26.446 49.756 -4.394 -0.015 4.295 0.519 H6 15A 16 15A H6C1 1H6C H 0 0 N N N 26.012 50.566 -1.979 -1.012 2.395 1.570 H6C1 15A 17 15A H6C2 2H6C H 0 0 N N N 24.984 49.542 -3.014 -2.001 3.002 0.220 H6C2 15A 18 15A H5 H5 H 0 1 N N N 25.488 48.267 -1.055 -0.833 1.373 -1.300 H5 15A 19 15A H4 H4 H 0 1 N N N 28.405 48.900 -1.289 -2.189 0.201 1.173 H4 15A 20 15A HA HA H 0 1 N N N 26.185 47.370 -3.507 0.981 1.003 0.790 HA 15A 21 15A HB HB H 0 1 N N N 27.160 49.142 1.068 -4.090 0.412 -0.258 HB 15A 22 15A H3 H3 H 0 1 N N N 27.539 47.279 0.968 -1.772 -0.936 -1.630 H3 15A 23 15A HC HC H 0 1 N N N 29.688 47.090 -0.778 -2.994 -2.757 -0.683 HC 15A 24 15A H2 H2 H 0 1 N N N 26.413 45.804 -0.366 -0.456 -2.657 -0.483 H2 15A 25 15A HD HD H 0 1 N N N 28.168 44.296 -1.294 -0.123 -2.411 1.870 HD 15A 26 15A H7C1 1H7C H 0 0 N N N 28.327 44.746 -5.040 3.126 -0.282 -1.762 H7C1 15A 27 15A H7C2 2H7C H 0 0 N N N 27.233 46.254 -4.876 2.430 0.749 -0.488 H7C2 15A 28 15A H8C1 1H8C H 0 0 N N N 29.252 46.932 -5.972 3.539 -0.641 1.240 H8C1 15A 29 15A H8C2 2H8C H 0 0 N N N 29.275 47.553 -4.283 4.234 -1.671 -0.034 H8C2 15A 30 15A H2N1 1H2N H 0 0 N N N 31.064 45.801 -5.545 5.780 0.029 0.679 H2N1 15A 31 15A H2N2 2H2N H 0 0 N N N 31.181 46.522 -4.084 5.329 0.320 -0.895 H2N2 15A 32 # 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 15A O6 C6 SING N N 1 15A C6 C5 SING N N 2 15A C5 C4 SING N N 3 15A C5 N5 SING N N 4 15A C4 O4 SING N N 5 15A C4 C3 SING N N 6 15A C3 O3 SING N N 7 15A C3 C2 SING N N 8 15A C2 O2 SING N N 9 15A C2 C1 SING N N 10 15A N5 C1 SING N N 11 15A C1 N1 DOUB N N 12 15A N1 C7 SING N N 13 15A C7 C8 SING N N 14 15A C8 N2 SING N N 15 15A O6 H6 SING N N 16 15A C6 H6C1 SING N N 17 15A C6 H6C2 SING N N 18 15A C5 H5 SING N N 19 15A C4 H4 SING N N 20 15A N5 HA SING N N 21 15A O4 HB SING N N 22 15A C3 H3 SING N N 23 15A O3 HC SING N N 24 15A C2 H2 SING N N 25 15A O2 HD SING N N 26 15A C7 H7C1 SING N N 27 15A C7 H7C2 SING N N 28 15A C8 H8C1 SING N N 29 15A C8 H8C2 SING N N 30 15A N2 H2N1 SING N N 31 15A N2 H2N2 SING N N 32 # 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 15A SMILES ACDLabs 10.04 "OC1C(O)C(O)C(=N/CCN)/NC1CO" 15A SMILES_CANONICAL CACTVS 3.341 "NCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" 15A SMILES CACTVS 3.341 "NCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O" 15A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)N" 15A SMILES "OpenEye OEToolkits" 1.5.0 "C(CN=C1C(C(C(C(N1)CO)O)O)O)N" 15A InChI InChI 1.03 "InChI=1S/C8H17N3O4/c9-1-2-10-8-7(15)6(14)5(13)4(3-12)11-8/h4-7,12-15H,1-3,9H2,(H,10,11)/t4-,5-,6+,7+/m1/s1" 15A InChIKey InChI 1.03 ZLIQDFHJGBHZAQ-JWXFUTCRSA-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 15A "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol" 15A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z,3R,4S,5R,6R)-2-(2-aminoethylimino)-6-(hydroxymethyl)piperidine-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 15A "Create component" 2008-03-18 EBI 15A "Modify descriptor" 2011-06-04 RCSB #