data_17B # _chem_comp.id 17B _chem_comp.name "(2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C10 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-25 _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 247.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17B _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 2VR4 _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 17B C8 C8 C 0 1 N N N 29.595 46.631 -6.324 -4.272 -0.066 -0.366 C8 17B 1 17B C2 C2 C 0 1 N N R 27.440 45.871 -0.591 1.524 1.710 0.042 C2 17B 2 17B C3 C3 C 0 1 N N S 27.881 47.131 0.230 2.776 0.988 -0.468 C3 17B 3 17B C4 C4 C 0 1 N N R 27.573 48.466 -0.510 2.863 -0.395 0.182 C4 17B 4 17B C5 C5 C 0 1 N N R 26.447 48.267 -1.574 1.645 -1.229 -0.228 C5 17B 5 17B C6 C6 C 0 1 N N N 26.000 49.526 -2.336 1.685 -2.581 0.488 C6 17B 6 17B O2 O2 O 0 1 N N N 28.090 44.622 -0.375 1.649 1.959 1.444 O2 17B 7 17B O3 O3 O 0 1 N N N 29.277 47.003 0.469 3.937 1.749 -0.127 O3 17B 8 17B O4 O4 O 0 1 N N N 27.236 49.513 0.404 4.056 -1.051 -0.252 O4 17B 9 17B N5 N5 N 0 1 N N N 26.871 47.274 -2.508 0.424 -0.504 0.156 N5 17B 10 17B O6 O6 O 0 1 N N N 27.045 49.915 -3.247 0.613 -3.401 0.018 O6 17B 11 17B N1 N1 N 0 1 N N N 31.873 46.864 -7.328 -6.598 -0.500 0.264 N1 17B 12 17B C7 C7 C 0 1 N N N 30.703 47.593 -6.802 -5.451 0.387 0.498 C7 17B 13 17B C10 C10 C 0 1 N N N 28.331 45.557 -4.391 -1.898 0.405 -0.987 C10 17B 14 17B C9 C9 C 0 1 N N N 29.514 46.460 -4.800 -3.077 0.858 -0.123 C9 17B 15 17B N2 N2 N 0 1 N N N 28.172 45.387 -2.950 -0.754 1.289 -0.754 N2 17B 16 17B C1 C1 C 0 1 N N N 27.515 46.198 -2.125 0.324 0.822 -0.212 C1 17B 17 17B H8C1 1H8C H 0 0 N N N 28.630 47.030 -6.670 -4.001 -1.088 -0.105 H8C1 17B 18 17B H8C2 2H8C H 0 0 N N N 29.835 45.641 -6.740 -4.556 -0.023 -1.418 H8C2 17B 19 17B H7C1 1H7C H 0 0 N N N 30.296 48.230 -7.601 -5.167 0.344 1.550 H7C1 17B 20 17B H7C2 2H7C H 0 0 N N N 31.032 48.193 -5.940 -5.722 1.409 0.236 H7C2 17B 21 17B H9C1 1H9C H 0 0 N N N 30.449 46.001 -4.445 -3.348 1.880 -0.384 H9C1 17B 22 17B H9C2 2H9C H 0 0 N N N 29.363 47.452 -4.349 -2.793 0.815 0.929 H9C2 17B 23 17B H2 H2 H 0 1 N N N 26.426 45.696 -0.202 1.402 2.654 -0.489 H2 17B 24 17B H3 H3 H 0 1 N N N 27.312 47.172 1.171 2.717 0.879 -1.551 H3 17B 25 17B HA HA H 0 1 N N N 28.235 44.191 -1.209 0.890 2.414 1.832 HA 17B 26 17B H4 H4 H 0 1 N N N 28.491 48.772 -1.034 2.881 -0.287 1.266 H4 17B 27 17B HB HB H 0 1 N N N 29.739 46.974 -0.360 3.948 2.640 -0.504 HB 17B 28 17B H5 H5 H 0 1 N N N 25.559 47.961 -1.002 1.655 -1.386 -1.306 H5 17B 29 17B HC HC H 0 1 N N N 27.161 49.156 1.281 4.869 -0.578 -0.026 HC 17B 30 17B H6C1 1H6C H 0 0 N N N 25.080 49.311 -2.899 2.636 -3.072 0.282 H6C1 17B 31 17B H6C2 2H6C H 0 0 N N N 25.803 50.342 -1.625 1.581 -2.427 1.562 H6C2 17B 32 17B H6 H6 H 0 1 N N N 26.687 50.001 -4.123 0.577 -4.275 0.429 H6 17B 33 17B H1N1 1H1N H 0 0 N N N 31.751 46.699 -8.307 -6.353 -1.463 0.438 H1N1 17B 34 17B H1N2 2H1N H 0 0 N N N 32.698 47.409 -7.182 -7.390 -0.222 0.824 H1N2 17B 35 17B H101 1H10 H 0 0 N N N 27.409 46.012 -4.781 -1.627 -0.618 -0.725 H101 17B 36 17B H102 2H10 H 0 0 N N N 28.536 44.559 -4.807 -2.182 0.448 -2.039 H102 17B 37 17B H1N3 3H1N H 0 0 N N N 26.672 47.402 -3.479 -0.286 -0.943 0.651 H1N3 17B 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 17B C8 C7 SING N N 1 17B C8 C9 SING N N 2 17B C2 C3 SING N N 3 17B C2 O2 SING N N 4 17B C2 C1 SING N N 5 17B C3 C4 SING N N 6 17B C3 O3 SING N N 7 17B C4 C5 SING N N 8 17B C4 O4 SING N N 9 17B C5 C6 SING N N 10 17B C5 N5 SING N N 11 17B C6 O6 SING N N 12 17B N5 C1 SING N N 13 17B N1 C7 SING N N 14 17B C10 C9 SING N N 15 17B C10 N2 SING N N 16 17B N2 C1 DOUB N N 17 17B C8 H8C1 SING N N 18 17B C8 H8C2 SING N N 19 17B C7 H7C1 SING N N 20 17B C7 H7C2 SING N N 21 17B C9 H9C1 SING N N 22 17B C9 H9C2 SING N N 23 17B C2 H2 SING N N 24 17B C3 H3 SING N N 25 17B O2 HA SING N N 26 17B C4 H4 SING N N 27 17B O3 HB SING N N 28 17B C5 H5 SING N N 29 17B O4 HC SING N N 30 17B C6 H6C1 SING N N 31 17B C6 H6C2 SING N N 32 17B O6 H6 SING N N 33 17B N1 H1N1 SING N N 34 17B N1 H1N2 SING N N 35 17B N5 H1N3 SING N N 36 17B C10 H101 SING N N 37 17B C10 H102 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 17B SMILES ACDLabs 10.04 "OC1C(O)C(O)C(=N/CCCCN)/NC1CO" 17B SMILES_CANONICAL CACTVS 3.341 "NCCCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" 17B SMILES CACTVS 3.341 "NCCCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O" 17B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)CN" 17B SMILES "OpenEye OEToolkits" 1.5.0 "C(CCN=C1C(C(C(C(N1)CO)O)O)O)CN" 17B InChI InChI 1.03 "InChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/t6-,7-,8+,9+/m1/s1" 17B InChIKey InChI 1.03 ZLLQXILWWIGNJJ-HXFLIBJXSA-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 17B "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol" 17B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z,3R,4S,5R,6R)-2-(4-aminobutylimino)-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 17B "Create component" 2008-03-25 EBI 17B "Modify descriptor" 2011-06-04 RCSB #